ENTRY C20583 Compound NAME Versicolorin A FORMULA C18H10O7 EXACT_MASS 338.0427 MOL_WEIGHT 338.27 REACTION R10479 R10481 PATHWAY map00254 Aflatoxin biosynthesis map01100 Metabolic pathways map01110 Biosynthesis of secondary metabolites MODULE M00937 Aflatoxin biosynthesis, malonyl-CoA => aflatoxin B1 DBLINKS CAS: 6807-96-1 PubChem: 172232320 ATOM 25 1 C8x C 13.8669 -15.4776 2 C8y C 13.8669 -16.8782 3 C8x C 15.0574 -17.5785 4 C8y C 16.3179 -16.8782 5 C8y C 16.3179 -15.4776 6 C8y C 15.0574 -14.7773 7 C5x C 17.5085 -17.5785 8 C8y C 18.6990 -16.8782 9 C8y C 18.6990 -15.4776 10 C5x C 17.5085 -14.7773 11 C8x C 19.9597 -17.5785 12 C8y C 21.1502 -16.8782 13 C8y C 21.1502 -15.4776 14 C8y C 19.9597 -14.7773 15 O5x O 17.5085 -13.3766 16 O5x O 17.5085 -18.9792 17 O1a O 15.0574 -13.3766 18 O1a O 12.6763 -17.5785 19 O1a O 19.9597 -13.3766 20 O2x O 22.4809 -17.2984 21 C1y C 23.3213 -16.1779 22 C1y C 22.4809 -15.0574 23 O2x O 24.6467 -15.7249 24 C2x C 24.6254 -14.3244 25 C2x C 23.2868 -13.9119 BOND 29 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 6 1 6 1 6 2 7 4 7 1 8 7 8 1 9 8 9 2 10 9 10 1 11 5 10 1 12 8 11 1 13 11 12 2 14 12 13 1 15 13 14 2 16 9 14 1 17 10 15 2 18 7 16 2 19 6 17 1 20 2 18 1 21 14 19 1 22 12 20 1 23 20 21 1 24 21 22 1 25 13 22 1 26 21 23 1 27 23 24 1 28 24 25 2 29 22 25 1 /// ENTRY C20582 Compound NAME cis-(Homo)3-aconitate FORMULA C9H12O6 EXACT_MASS 216.0634 MOL_WEIGHT 216.19 REACTION R10395 R10396 PATHWAY map00680 Methane metabolism map01100 Metabolic pathways map01120 Microbial metabolism in diverse environments map01210 2-Oxocarboxylic acid metabolism MODULE M00608 2-Oxocarboxylic acid chain extension, 2-oxoglutarate => 2-oxoadipate => 2-oxopimelate => 2-oxosuberate ENZYME 4.2.1.114 DBLINKS PubChem: 172232319 ATOM 15 1 C2c C 21.0403 -15.9655 2 C1b C 19.8603 -16.6602 3 C2b C 22.2433 -16.6602 4 C1b C 18.6696 -15.9770 5 C1b C 17.4780 -16.6602 6 C1b C 16.2587 -15.9516 7 C6a C 15.0709 -16.6328 8 O6a O 13.8611 -15.9297 9 O6a O 15.0670 -18.0183 10 C6a C 21.1042 -14.5605 11 O6a O 19.8631 -13.8506 12 O6a O 22.2881 -13.8699 13 C6a C 23.4684 -15.9530 14 O6a O 24.6699 -16.6469 15 O6a O 23.4684 -14.5601 BOND 14 1 1 2 1 2 1 3 2 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 7 9 2 9 1 10 1 10 10 11 1 11 10 12 2 12 3 13 1 13 13 14 1 14 13 15 2 /// ENTRY C01412 Compound NAME Butanal; Butyraldehyde FORMULA C4H8O EXACT_MASS 72.0575 MOL_WEIGHT 72.11 REACTION R01172 R01173 R03544 R03545 R11343 R11344 PATHWAY map00650 Butanoate metabolism map01100 Metabolic pathways map01120 Microbial metabolism in diverse environments ENZYME 1.1.1.- 1.1.2.9 1.1.5.11 1.2.1.10 1.2.1.57 1.2.1.87 DBLINKS CAS: 123-72-8 PubChem: 4600 ChEBI: 15743 J-GLOBAL: J2.501A ATOM 5 1 C1b C 27.9964 -20.5745 2 C1b C 26.7850 -19.8786 3 C4a C 29.2078 -19.8786 4 C1a C 25.5673 -20.5745 5 O4a O 30.4255 -20.5745 BOND 4 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 2 /// ENTRY C20580 Compound NAME [tRNA(Ile2)]-2-agmatinylcytidine34 FORMULA C14H26N7O7P(C5H8O6PR)n(C5H8O6PR)n REACTION R10496 ENZYME 6.3.4.22 DBLINKS PubChem: 172232317 ATOM 55 1 C1y C 9.8000 -18.1300 2 C1y C 11.2000 -18.1300 3 C1y C 11.6200 -16.8000 4 C1y C 10.5000 -15.9600 5 O2x O 9.3800 -16.8000 6 O2b O 12.1800 -19.1100 7 C1b C 8.6100 -18.8300 8 R R 9.8000 -14.7700 9 O2b O 7.2100 -18.8300 10 P1b P 5.8100 -18.8300 11 O1c O 5.8100 -20.2300 12 O1c O 5.8100 -17.4300 13 O1c O 4.4100 -18.8300 14 C1y C 19.1100 -18.4100 15 C1y C 20.5100 -18.4100 16 C1y C 20.9300 -17.0800 17 C1y C 19.8100 -16.2400 18 O2x O 18.6900 -17.0800 19 O2b O 21.2800 -19.2500 20 C1b C 17.9200 -19.1100 21 O2b O 16.5200 -19.1100 22 P1b P 15.1200 -19.1100 23 O1c O 15.1200 -20.5100 24 O1c O 15.1200 -17.7100 25 C1y C 27.7900 -18.5500 26 C1y C 29.1900 -18.5500 27 C1y C 29.6100 -17.2200 28 C1y C 28.4900 -16.3800 29 O2x O 27.3700 -17.2200 30 O1a O 30.1700 -19.5300 31 C1b C 26.6000 -19.2500 32 R R 27.7900 -15.1900 33 O2b O 25.2000 -19.2500 34 P1b P 23.8000 -19.2500 35 O1c O 23.8000 -20.6500 36 O1c O 23.8000 -17.8500 37 O1a O 12.6099 -15.8101 38 O1a O 21.9199 -16.0901 39 O1a O 30.5999 -16.2301 40 C8x C 17.1378 -13.4134 41 C8x C 17.8004 -14.7166 42 N4y N 19.1997 -14.6894 43 C8y C 19.9365 -13.4989 44 N5x N 19.2738 -12.2656 45 C8y C 17.8744 -12.2229 46 N2a N 17.2118 -10.9897 47 N1b N 21.3500 -13.5117 48 C1b C 22.0514 -12.3001 49 C1b C 23.4514 -12.3017 50 C1b C 24.1529 -11.0902 51 C1b C 25.5529 -11.0918 52 N1b N 26.2543 -9.8802 53 C2c C 27.6543 -9.8819 54 N1a N 28.3599 -8.6633 55 N2a N 28.3467 -11.0844 BOND 58 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 2 6 1 #Down 7 1 7 1 #Up 8 4 8 1 #Up 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 10 13 1 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 14 18 1 19 15 19 1 #Down 20 14 20 1 #Up 21 20 21 1 22 21 22 1 23 22 23 2 24 22 24 1 25 22 6 1 26 25 26 1 27 26 27 1 28 27 28 1 29 28 29 1 30 25 29 1 31 26 30 1 #Down 32 25 31 1 #Up 33 28 32 1 #Up 34 31 33 1 35 33 34 1 36 34 35 2 37 34 36 1 38 34 19 1 39 3 37 1 #Down 40 16 38 1 #Down 41 27 39 1 #Down 42 40 41 2 43 41 42 1 44 42 43 1 45 43 44 2 46 44 45 1 47 40 45 1 48 45 46 2 49 17 42 1 #Up 50 43 47 1 51 47 48 1 52 48 49 1 53 49 50 1 54 50 51 1 55 51 52 1 56 52 53 1 57 53 54 1 58 53 55 2 BRACKET 1 5.4600 -21.4900 5.4600 -14.1400 1 13.5800 -14.1400 13.5800 -21.4900 1 n ORIGINAL 1 1 2 3 4 5 6 7 8 9 10 11 12 38 REPEAT 1 2 23.4500 -21.9100 23.4500 -14.5600 2 31.5700 -14.5600 31.5700 -21.9100 2 n ORIGINAL 2 25 26 27 28 29 30 31 32 33 34 35 36 40 REPEAT 2 /// ENTRY C07151 Compound NAME Metformin FORMULA C4H11N5 EXACT_MASS 129.1014 MOL_WEIGHT 129.16 REMARK Same as: D04966 PATHWAY map04152 AMPK signaling pathway map04211 Longevity regulating pathway map04976 Bile secretion BRITE Anatomical Therapeutic Chemical (ATC) classification [BR:br08303(D04966)] A ALIMENTARY TRACT AND METABOLISM A10 DRUGS USED IN DIABETES A10B BLOOD GLUCOSE LOWERING DRUGS, EXCL. INSULINS A10BA Biguanides A10BA02 Metformin D04966 Metformin (USAN/INN) Drug groups [BR:br08330(D04966)] Antidiabetic agent DG01685 Insulin sensitizer DG01684 Biguanide antidiabetic DG00113 Metformin D04966 Metformin DG02044 Hypoglycemic agent DG01684 Biguanide antidiabetic DG00113 Metformin D04966 Metformin Target-based classification of drugs [BR:br08310(D04966)] Protein kinases Serine/threonine kinases CAMK group AMPK (PRKAA) D04966 Metformin (USAN/INN) DBLINKS CAS: 657-24-9 PubChem: 9360 ChEBI: 6801 PDB-CCD: MF8 J-GLOBAL: J9.463C ATOM 9 1 C2c C 26.2960 -19.4016 2 N1b N 25.0898 -18.7081 3 N1c N 27.5139 -18.7081 4 N2a N 26.2960 -20.8058 5 C2c C 23.8721 -19.4016 6 C1a C 28.7260 -19.4016 7 C1a C 27.5139 -17.3038 8 N1a N 22.6600 -18.7081 9 N2a N 23.8721 -20.8058 BOND 8 1 1 2 1 2 1 3 1 3 1 4 2 4 2 5 1 5 3 6 1 6 3 7 1 7 5 8 1 8 5 9 2 /// ENTRY C07544 Compound NAME Ergotamine FORMULA C33H35N5O5 EXACT_MASS 581.2638 MOL_WEIGHT 581.66 REMARK Same as: D07906 REACTION R12830 PATHWAY map00901 Indole alkaloid biosynthesis map01063 Biosynthesis of alkaloids derived from shikimate pathway map01110 Biosynthesis of secondary metabolites BRITE Phytochemical compounds [BR:br08003] Alkaloids Alkaloids derived from tryptophan and anthranilic acid Indole alkaloids C07544 Ergotamine Natural toxins [BR:br08009] Fungal toxins Mycotoxins Ergot alkaloids C07544 Ergotamine Secondary metabolites in pathway maps [br08011.html] Biosynthetic pathways and modules of secondary metabolites C07544 Anatomical Therapeutic Chemical (ATC) classification [BR:br08303(D07906)] G GENITO URINARY SYSTEM AND SEX HORMONES G02 OTHER GYNECOLOGICALS G02A UTEROTONICS G02AB Ergot alkaloids G02AB02 Ergot alkaloids D07906 Ergotamine (INN) N NERVOUS SYSTEM N02 ANALGESICS N02C ANTIMIGRAINE PREPARATIONS N02CA Ergot alkaloids N02CA02 Ergotamine D07906 Ergotamine (INN) Drug groups [BR:br08330(D07906)] Neuropsychiatric agent DG01472 Dopamine agonist DG01468 Dopamine D2-receptor agonist DG00834 Ergotamine D07906 Ergotamine DG01964 Ergot alkaloid DG01982 Antimigraine, ergot alkaloid DG00834 Ergotamine D07906 Ergotamine Analgesic DG01518 5-HT1B/1D-receptor agonist DG00834 Ergotamine D07906 Ergotamine Metabolizing enzyme substrate DG01633 CYP3A/CYP3A4 substrate DG02913 CYP3A4 substrate DG00834 Ergotamine D07906 Ergotamine Target-based classification of drugs [BR:br08310(D07906)] G Protein-coupled receptors Rhodopsin family Adrenaline ADRA1 D07906 Ergotamine (INN) Serotonin HTR1A D07906 Ergotamine (INN) HTR1B D07906 Ergotamine (INN) HTR1D D07906 Ergotamine (INN) Drug metabolizing enzymes and transporters [br08309.html(D07906)] Drug metabolizing enzymes D07906 DBLINKS CAS: 113-15-5 PubChem: 9747 ChEBI: 64318 KNApSAcK: C00001724 PDB-CCD: ERM J-GLOBAL: J2.889D ATOM 43 1 C8y C 13.5753 -17.2894 2 C8y C 13.5753 -18.6134 3 C8y C 14.7218 -19.2753 4 C1x C 15.8684 -18.6134 5 C1y C 15.8684 -17.2894 6 C2y C 14.7218 -16.6274 7 C8x C 12.4287 -16.6274 8 C8x C 11.2821 -17.2894 9 C8x C 11.2821 -18.6134 10 C8y C 12.4287 -19.2753 11 N4x N 12.4287 -20.5990 12 C8x C 14.7218 -20.5990 13 N1y N 17.0149 -16.6274 14 C1x C 17.0149 -15.3035 15 C1y C 15.8683 -14.6416 16 C2x C 14.7218 -15.3035 17 C1a C 18.1635 -17.2904 18 C5a C 15.8683 -13.3178 19 O5a O 14.7396 -12.6660 20 N1b N 17.4961 -12.6455 21 C1z C 19.0990 -13.3033 22 O2x O 20.2173 -12.6574 23 C1z C 21.3463 -13.3093 24 N1y N 21.3463 -14.6332 25 C5x C 19.0990 -14.6272 26 C1y C 22.4928 -15.2952 27 C5x C 23.6393 -14.6332 28 N1y N 23.6393 -13.3093 29 C1y C 22.4928 -12.6474 30 O5x O 24.7878 -15.2963 31 C1x C 24.7806 -12.6504 32 C1x C 24.7806 -11.3265 33 C1x C 22.4929 -11.3318 34 O5x O 18.1398 -15.5841 35 C1a C 19.0990 -11.9793 36 C1b C 22.4927 -16.6273 37 C8y C 23.6535 -17.2977 38 C8x C 23.6532 -18.6133 39 C8x C 24.7997 -19.2755 40 C8x C 25.9464 -18.6138 41 C8x C 25.9467 -17.2982 42 C8x C 24.8002 -16.6360 43 O1a O 21.3463 -11.9853 BOND 50 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 1 6 1 7 1 7 2 8 7 8 1 9 8 9 2 10 9 10 1 11 2 10 2 12 10 11 1 13 3 12 2 14 11 12 1 15 5 13 1 16 13 14 1 17 14 15 1 18 15 16 1 19 6 16 2 20 13 17 1 21 18 19 2 22 18 20 1 23 21 20 1 #Down 24 15 18 1 #Up 25 21 22 1 26 22 23 1 27 23 24 1 28 21 25 1 29 25 24 1 30 24 26 1 31 26 27 1 32 27 28 1 33 28 29 1 34 23 29 1 35 27 30 2 36 28 31 1 37 31 32 1 38 29 33 1 39 33 32 1 40 25 34 2 41 21 35 1 #Up 42 36 37 1 43 37 38 2 44 38 39 1 45 39 40 2 46 40 41 1 47 41 42 2 48 37 42 1 49 26 36 1 #Down 50 23 43 1 #Down /// ENTRY C00267 Compound NAME alpha-D-Glucose FORMULA C6H12O6 EXACT_MASS 180.0634 MOL_WEIGHT 180.16 COMMENT D-Glucose [CPD:C00031] REACTION R00307 R00802 R00878 R00947 R01602 R01678 R01718 R01786 R01787 R01788 R02109 R02189 R03115 R06078 R06080 R06084 R06088 R06098 R06158 R06199 R07265 R09085 R11620 R13126 R13204 PATHWAY map00010 Glycolysis / Gluconeogenesis map00051 Fructose and mannose metabolism map00052 Galactose metabolism map00520 Amino sugar and nucleotide sugar metabolism map01060 Biosynthesis of plant secondary metabolites map01061 Biosynthesis of phenylpropanoids map01062 Biosynthesis of terpenoids and steroids map01063 Biosynthesis of alkaloids derived from shikimate pathway map01064 Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid map01065 Biosynthesis of alkaloids derived from histidine and purine map01066 Biosynthesis of alkaloids derived from terpenoid and polyketide map01070 Biosynthesis of plant hormones map01100 Metabolic pathways map01110 Biosynthesis of secondary metabolites map01120 Microbial metabolism in diverse environments map01200 Carbon metabolism map01250 Biosynthesis of nucleotide sugars map04964 Proximal tubule bicarbonate reclamation MODULE M00001 Glycolysis (Embden-Meyerhof pathway), glucose => pyruvate M00549 UDP-Glc biosynthesis, Glc => UDP-Glc ENZYME 1.1.1.21 1.1.3.41 2.4.1.231 2.7.1.1 2.7.1.2 2.7.1.63 2.7.1.147 3.1.3.9 3.1.3.10 3.2.1.3 3.2.1.10 3.2.1.20 3.2.1.23 3.2.1.26 3.2.1.33 3.2.1.48 3.2.1.58 3.2.1.108 3.2.1.219 5.1.3.3 5.3.1.5 DBLINKS CAS: 492-62-6 PubChem: 3565 ChEBI: 17925 KNApSAcK: C00001122 PDB-CCD: GLC J-GLOBAL: J44.217H ATOM 12 1 C1y C 27.5681 -13.5972 2 C1y C 27.5681 -14.9977 3 O2x O 28.7760 -12.8970 4 C1b C 26.3543 -12.8970 5 C1y C 28.7760 -15.6979 6 O1a O 26.3543 -15.6979 7 C1y C 29.9955 -13.5972 8 O1a O 25.2923 -13.8074 9 C1y C 29.9955 -14.9977 10 O1a O 28.7760 -17.0983 11 O1a O 31.2034 -12.8970 12 O1a O 31.2034 -15.6979 BOND 12 1 1 2 1 2 1 3 1 3 1 4 1 #Up 4 2 5 1 5 2 6 1 #Down 6 3 7 1 7 4 8 1 8 5 9 1 9 5 10 1 #Up 10 7 11 1 #Down 11 9 12 1 #Down 12 7 9 1 /// ENTRY C20763 Compound NAME 3-O-Methylphospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol FORMULA C94H158NO40P3(C24H40O20)n REACTION R10658 ENZYME 2.1.1.294 BRITE Lipids [BR:br08002] PR Prenol lipids PR03 Polyprenols PR0303 Bactoprenol diphosphates C20763 3-O-Methylphospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol DBLINKS PubChem: 254741231 ATOM 182 1 P1b P 9.9400 -44.4500 2 O1c O 9.9400 -43.0500 3 O2b O 8.5400 -44.4500 4 O1c O 9.9400 -45.8500 5 C1y C 15.1200 -43.7500 6 O2x O 15.1200 -42.3500 7 C1y C 13.9300 -41.6500 8 C1y C 12.7400 -42.3500 9 C1y C 12.7400 -43.7500 10 C1y C 13.9300 -44.4500 11 O1a O 13.9300 -45.8500 12 O2b O 11.5500 -44.4500 13 C1b C 13.9300 -40.2500 14 O1a O 11.5500 -41.6500 15 O1a O 12.7400 -39.5500 16 C1y C 16.3100 -47.4600 17 C1y C 16.3100 -48.8600 18 C1y C 17.5224 -49.5600 19 O2x O 18.7349 -48.8600 20 C1y C 18.7349 -47.4600 21 C1y C 17.5224 -46.7600 22 C1b C 17.5224 -50.9598 23 O1a O 15.0976 -46.7600 24 O2a O 17.5224 -45.3602 25 O1a O 15.0976 -49.5600 26 O1a O 16.2932 -51.6697 27 C1y C 25.6200 -45.2900 28 C1y C 25.6200 -46.6900 29 C1y C 26.8324 -47.3900 30 C1y C 28.0449 -46.6900 31 C1y C 28.0449 -45.2900 32 O2x O 26.8324 -44.5900 33 O2a O 20.7676 -47.4600 34 O1a O 26.8324 -48.7898 35 O1a O 29.2760 -47.4010 36 C1b C 29.2760 -44.5790 37 O1a O 30.4812 -45.2747 38 C1y C 26.6700 -40.1100 39 O2x O 25.4800 -39.4100 40 C1y C 24.2200 -40.1100 41 C1y C 24.2200 -41.5100 42 C1y C 25.4100 -42.2100 43 C1y C 26.6700 -41.5100 44 C1b C 23.0300 -39.4100 45 O1a O 27.8600 -42.2100 46 O1a O 23.1700 -42.2100 47 O1a O 23.0300 -38.0100 48 C1y C 27.9878 -36.4953 49 C1y C 27.9878 -37.8997 50 C1y C 29.1816 -38.6020 51 C1y C 30.4456 -37.8997 52 C1y C 30.4456 -36.4953 53 O2x O 29.1816 -35.7931 54 O1a O 31.6393 -38.6020 55 O2a O 29.1816 -39.9364 56 O1a O 26.7941 -38.6020 57 C1b C 26.7941 -35.7931 58 O1a O 25.6003 -36.4953 59 C1y C 29.3300 -31.5000 60 C1y C 29.3300 -32.9000 61 C1y C 30.5424 -33.6000 62 C1y C 31.7549 -32.9000 63 C1y C 31.7549 -31.5000 64 O2x O 30.5424 -30.8000 65 O2a O 32.4260 -34.2410 66 O1a O 30.5424 -34.7198 67 O1a O 28.1176 -33.6000 68 C1b C 28.1176 -30.8000 69 O1a O 26.9221 -31.4904 70 C1y C 38.0637 -20.2405 71 O2x O 36.8591 -19.5449 72 C1y C 35.6466 -20.2448 73 C1y C 35.6465 -21.6448 74 C1y C 36.8511 -22.3404 75 C1y C 38.0636 -21.6405 76 O1a O 39.2836 -22.3451 77 O1a O 34.4282 -22.3481 78 C1b C 34.4153 -19.5339 79 O1a O 33.2231 -20.2223 80 O2a O 36.8507 -23.7297 81 C1y C 35.4751 -24.8629 82 O2x O 34.2685 -24.1660 83 C1y C 33.0559 -24.8658 84 C1y C 33.0557 -26.2658 85 C1y C 34.2624 -26.9628 86 C1y C 35.4749 -26.2629 87 C1b C 31.8247 -24.1549 88 O1a O 36.6928 -26.9664 89 O2a O 34.2619 -28.3496 90 O1a O 31.8384 -26.9685 91 O1a O 30.6334 -24.8428 92 C1y C 35.4502 -29.0364 93 C1y C 35.4498 -30.4497 94 C1y C 36.6620 -31.1500 95 C1y C 37.8746 -30.4504 96 C1y C 37.8750 -29.0371 97 O2x O 36.6628 -28.3368 98 O2a O 33.0949 -31.3025 99 O1a O 36.6616 -32.5499 100 C1b C 39.0783 -28.3429 101 O1a O 39.0832 -31.1487 102 O1a O 39.0783 -26.9429 103 O2b O 47.5300 -14.9100 104 P1b P 46.0600 -14.9100 105 O2c O 44.5900 -14.9100 106 O1c O 46.0600 -13.4400 107 O1c O 46.0600 -16.3800 108 P1b P 43.1200 -14.9100 109 O2b O 41.6500 -14.9100 110 O1c O 43.1200 -13.4400 111 O1c O 43.1200 -16.3800 112 C1y C 40.4600 -15.6100 113 O2x O 39.2700 -14.9100 114 C1y C 38.0100 -15.6100 115 C1y C 38.0100 -17.0100 116 C1y C 39.2000 -17.7100 117 C1y C 40.4600 -17.0100 118 C1b C 36.8200 -14.9100 119 O2a O 39.2000 -19.1800 120 O1a O 36.8200 -17.7100 121 N1b N 41.6500 -17.7100 122 O1a O 35.6300 -15.6100 123 C5a C 41.6500 -19.1100 124 O5a O 40.4600 -19.8100 125 C1a C 42.8400 -19.8100 126 C1b C 51.7300 -12.4600 127 C2c C 50.4700 -11.7600 128 C1a C 50.4700 -10.3600 129 C1b C 49.2800 -13.8600 130 C2b C 49.2800 -12.4600 131 C1b C 52.7800 -11.7600 132 C1a C 66.5000 -12.4600 133 C2c C 65.2400 -11.7600 134 C2b C 63.9800 -12.4600 135 C1a C 65.2400 -10.3600 136 C1b C 62.7200 -11.7600 137 C1b C 61.5300 -12.4600 138 C2c C 60.2700 -11.7600 139 C2b C 59.0100 -12.4600 140 C1a C 60.2700 -10.3600 141 C1b C 57.7500 -11.7600 142 C1b C 56.5600 -12.4600 143 C2c C 55.3000 -11.7600 144 C2b C 54.0400 -12.4600 145 C1a C 55.3000 -10.3600 146 O2a O 25.3928 -43.6099 147 C1a C 7.8400 -43.2376 148 C1b C 51.7300 -12.4600 149 C2c C 50.4700 -11.7600 150 C1a C 50.4700 -10.3600 151 C1b C 49.2800 -13.8600 152 C2b C 49.2800 -12.4600 153 C1b C 51.7300 -12.4600 154 C2c C 50.4700 -11.7600 155 C1a C 50.4700 -10.3600 156 C1b C 49.2800 -13.8600 157 C2b C 49.2800 -12.4600 158 C1b C 51.7300 -12.4600 159 C2c C 50.4700 -11.7600 160 C1a C 50.4700 -10.3600 161 C1b C 49.2800 -13.8600 162 C2b C 49.2800 -12.4600 163 C1b C 51.7300 -12.4600 164 C2c C 50.4700 -11.7600 165 C1a C 50.4700 -10.3600 166 C1b C 49.2800 -13.8600 167 C2b C 49.2800 -12.4600 168 C1b C 51.7300 -12.4600 169 C2c C 50.4700 -11.7600 170 C1a C 50.4700 -10.3600 171 C1b C 49.2800 -13.8600 172 C2b C 49.2800 -12.4600 173 C1b C 51.7300 -12.4600 174 C2c C 50.4700 -11.7600 175 C1a C 50.4700 -10.3600 176 C1b C 49.2800 -13.8600 177 C2b C 49.2800 -12.4600 178 C1b C 51.7300 -12.4600 179 C2c C 50.4700 -11.7600 180 C1a C 50.4700 -10.3600 181 C1b C 49.2800 -13.8600 182 C2b C 49.2800 -12.4600 BOND 191 1 1 2 1 2 1 3 1 3 1 4 2 4 5 6 1 5 6 7 1 6 7 8 1 7 8 9 1 8 9 10 1 9 5 10 1 10 10 11 1 #Up 11 9 12 1 #Up 12 7 13 1 #Up 13 8 14 1 #Down 14 13 15 1 15 16 17 1 16 17 18 1 17 18 19 1 18 19 20 1 19 20 21 1 20 16 21 1 21 18 22 1 #Down 22 16 23 1 #Down 23 21 24 1 #Down 24 17 25 1 #Up 25 22 26 1 26 27 28 1 27 28 29 1 28 29 30 1 29 30 31 1 30 31 32 1 31 27 32 1 32 28 33 1 #Down 33 29 34 1 #Down 34 30 35 1 #Up 35 31 36 1 #Down 36 36 37 1 37 38 39 1 38 39 40 1 39 40 41 1 40 41 42 1 41 42 43 1 42 38 43 1 43 40 44 1 #Up 44 43 45 1 #Up 45 41 46 1 #Down 46 44 47 1 47 48 49 1 48 49 50 1 49 50 51 1 50 51 52 1 51 52 53 1 52 48 53 1 53 51 54 1 #Up 54 50 55 1 #Up 55 49 56 1 #Down 56 48 57 1 #Up 57 57 58 1 58 59 60 1 59 60 61 1 60 61 62 1 61 62 63 1 62 63 64 1 63 59 64 1 64 62 65 1 #Up 65 61 66 1 #Up 66 60 67 1 #Down 67 59 68 1 #Up 68 68 69 1 69 70 71 1 70 71 72 1 71 72 73 1 72 73 74 1 73 74 75 1 74 70 75 1 75 75 76 1 #Up 76 73 77 1 #Down 77 72 78 1 #Up 78 78 79 1 79 74 80 1 #Up 80 81 80 1 #Down 81 81 82 1 82 82 83 1 83 83 84 1 84 84 85 1 85 85 86 1 86 81 86 1 87 83 87 1 #Up 88 86 88 1 #Up 89 85 89 1 #Up 90 84 90 1 #Down 91 87 91 1 92 92 89 1 #Up 93 92 93 1 94 93 94 1 95 94 95 1 96 95 96 1 97 96 97 1 98 92 97 1 99 93 98 1 #Down 100 94 99 1 #Down 101 96 100 1 #Down 102 95 101 1 #Up 103 100 102 1 104 103 104 1 105 104 105 1 106 104 106 1 107 104 107 2 108 105 108 1 109 108 109 1 110 108 110 1 111 108 111 2 112 112 109 1 #Down 113 112 113 1 114 113 114 1 115 114 115 1 116 115 116 1 117 116 117 1 118 112 117 1 119 114 118 1 #Up 120 116 119 1 #Up 121 115 120 1 #Down 122 117 121 1 #Down 123 118 122 1 124 121 123 1 125 123 124 2 126 123 125 1 127 136 137 1 128 137 138 1 129 138 139 2 130 138 140 1 131 139 141 1 132 134 136 1 133 132 133 1 134 133 134 2 135 141 142 1 136 142 143 1 137 143 144 2 138 143 145 1 139 144 131 1 140 133 135 1 141 70 119 1 #Down 142 63 98 1 #Down 143 52 65 1 #Down 144 38 55 1 #Down 145 42 146 1 #Up 146 27 146 1 #Up 147 20 33 1 #Up 148 5 24 1 #Down 149 1 12 1 150 3 147 1 151 127 128 1 152 127 126 1 153 129 130 1 154 130 127 2 155 103 129 1 156 149 150 1 157 149 148 1 158 151 152 1 159 152 149 2 160 126 151 1 161 154 155 1 162 154 153 1 163 156 157 1 164 157 154 2 165 148 156 1 166 159 160 1 167 159 158 1 168 161 162 1 169 162 159 2 170 153 161 1 171 164 165 1 172 164 163 1 173 166 167 1 174 167 164 2 175 158 166 1 176 169 170 1 177 169 168 1 178 171 172 1 179 172 169 2 180 163 171 1 181 174 175 1 182 174 173 1 183 176 177 1 184 177 174 2 185 168 176 1 186 179 180 1 187 179 178 1 188 181 182 1 189 182 179 2 190 173 181 1 191 178 131 1 BRACKET 1 49.0000 -15.1900 49.0000 -9.9400 1 51.9400 -9.9400 51.9400 -15.1900 1 8 ORIGINAL 1 126 127 128 129 130 REPEAT 1 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 1 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 1 180 181 182 2 21.8400 -50.1900 21.8400 -30.1700 2 33.8100 -29.8900 33.8100 -50.1900 2 n ORIGINAL 2 27 28 29 30 31 32 34 35 36 37 38 39 40 41 42 43 2 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 2 60 61 62 63 64 65 66 67 68 69 98 146 REPEAT 2 /// ENTRY C20762 Compound NAME 3-O-Phospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol FORMULA C93H156NO40P3(C24H40O20)n REACTION R10657 R10658 ENZYME 2.1.1.294 2.7.1.181 BRITE Lipids [BR:br08002] PR Prenol lipids PR03 Polyprenols PR0303 Bactoprenol diphosphates C20762 3-O-Phospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol DBLINKS PubChem: 254741230 ATOM 181 1 P1b P 8.8200 -48.7200 2 O1c O 8.8200 -47.3200 3 O1c O 7.4200 -48.7200 4 O1c O 8.8200 -50.1200 5 C1y C 14.0000 -48.0200 6 O2x O 14.0000 -46.6200 7 C1y C 12.8100 -45.9200 8 C1y C 11.6200 -46.6200 9 C1y C 11.6200 -48.0200 10 C1y C 12.8100 -48.7200 11 O1a O 12.8100 -50.1200 12 O2b O 10.4300 -48.7200 13 C1b C 12.8100 -44.5200 14 O1a O 10.4300 -45.9200 15 O1a O 11.6200 -43.8200 16 C1y C 15.1900 -51.7300 17 C1y C 15.1900 -53.1300 18 C1y C 16.4024 -53.8300 19 O2x O 17.6149 -53.1300 20 C1y C 17.6149 -51.7300 21 C1y C 16.4024 -51.0300 22 C1b C 16.4024 -55.2298 23 O1a O 13.9776 -51.0300 24 O2a O 16.4024 -49.6302 25 O1a O 13.9776 -53.8300 26 O1a O 15.1732 -55.9397 27 C1y C 24.5000 -49.5600 28 C1y C 24.5000 -50.9600 29 C1y C 25.7124 -51.6600 30 C1y C 26.9249 -50.9600 31 C1y C 26.9249 -49.5600 32 O2x O 25.7124 -48.8600 33 O2a O 19.6476 -51.7300 34 O1a O 25.7124 -53.0598 35 O1a O 28.1560 -51.6710 36 C1b C 28.1560 -48.8490 37 O1a O 29.3612 -49.5447 38 C1y C 25.5500 -44.3800 39 O2x O 24.3600 -43.6800 40 C1y C 23.1000 -44.3800 41 C1y C 23.1000 -45.7800 42 C1y C 24.2900 -46.4800 43 C1y C 25.5500 -45.7800 44 C1b C 21.9100 -43.6800 45 O1a O 26.7400 -46.4800 46 O1a O 22.0500 -46.4800 47 O1a O 21.9100 -42.2800 48 C1y C 26.8678 -40.7653 49 C1y C 26.8678 -42.1697 50 C1y C 28.0616 -42.8720 51 C1y C 29.3256 -42.1697 52 C1y C 29.3256 -40.7653 53 O2x O 28.0616 -40.0631 54 O1a O 30.5193 -42.8720 55 O2a O 28.0616 -44.2064 56 O1a O 25.6741 -42.8720 57 C1b C 25.6741 -40.0631 58 O1a O 24.4803 -40.7653 59 C1y C 28.2100 -35.7700 60 C1y C 28.2100 -37.1700 61 C1y C 29.4224 -37.8700 62 C1y C 30.6349 -37.1700 63 C1y C 30.6349 -35.7700 64 O2x O 29.4224 -35.0700 65 O2a O 31.3060 -38.5110 66 O1a O 29.4224 -38.9898 67 O1a O 26.9976 -37.8700 68 C1b C 26.9976 -35.0700 69 O1a O 25.8021 -35.7604 70 C1y C 36.9437 -24.5105 71 O2x O 35.7391 -23.8149 72 C1y C 34.5266 -24.5148 73 C1y C 34.5265 -25.9148 74 C1y C 35.7311 -26.6104 75 C1y C 36.9436 -25.9105 76 O1a O 38.1636 -26.6151 77 O1a O 33.3082 -26.6181 78 C1b C 33.2953 -23.8039 79 O1a O 32.1031 -24.4923 80 O2a O 35.7307 -27.9997 81 C1y C 34.3551 -29.1329 82 O2x O 33.1485 -28.4360 83 C1y C 31.9359 -29.1358 84 C1y C 31.9357 -30.5358 85 C1y C 33.1424 -31.2328 86 C1y C 34.3549 -30.5329 87 C1b C 30.7047 -28.4249 88 O1a O 35.5728 -31.2364 89 O2a O 33.1419 -32.6196 90 O1a O 30.7184 -31.2385 91 O1a O 29.5134 -29.1128 92 C1y C 34.3302 -33.3064 93 C1y C 34.3298 -34.7197 94 C1y C 35.5420 -35.4200 95 C1y C 36.7546 -34.7204 96 C1y C 36.7550 -33.3071 97 O2x O 35.5428 -32.6068 98 O2a O 31.9749 -35.5725 99 O1a O 35.5416 -36.8199 100 C1b C 37.9583 -32.6129 101 O1a O 37.9632 -35.4187 102 O1a O 37.9583 -31.2129 103 O2b O 46.4100 -19.1800 104 P1b P 44.9400 -19.1800 105 O2c O 43.4700 -19.1800 106 O1c O 44.9400 -17.7100 107 O1c O 44.9400 -20.6500 108 P1b P 42.0000 -19.1800 109 O2b O 40.5300 -19.1800 110 O1c O 42.0000 -17.7100 111 O1c O 42.0000 -20.6500 112 C1y C 39.3400 -19.8800 113 O2x O 38.1500 -19.1800 114 C1y C 36.8900 -19.8800 115 C1y C 36.8900 -21.2800 116 C1y C 38.0800 -21.9800 117 C1y C 39.3400 -21.2800 118 C1b C 35.7000 -19.1800 119 O2a O 38.0800 -23.4500 120 O1a O 35.7000 -21.9800 121 N1b N 40.5300 -21.9800 122 O1a O 34.5100 -19.8800 123 C5a C 40.5300 -23.3800 124 O5a O 39.3400 -24.0800 125 C1a C 41.7200 -24.0800 126 C1b C 50.6100 -16.7300 127 C2c C 49.3500 -16.0300 128 C1a C 49.3500 -14.6300 129 C1b C 48.1600 -18.1300 130 C2b C 48.1600 -16.7300 131 C1b C 51.6600 -16.0300 132 C1a C 65.3800 -16.7300 133 C2c C 64.1200 -16.0300 134 C2b C 62.8600 -16.7300 135 C1a C 64.1200 -14.6300 136 C1b C 61.6000 -16.0300 137 C1b C 60.4100 -16.7300 138 C2c C 59.1500 -16.0300 139 C2b C 57.8900 -16.7300 140 C1a C 59.1500 -14.6300 141 C1b C 56.6300 -16.0300 142 C1b C 55.4400 -16.7300 143 C2c C 54.1800 -16.0300 144 C2b C 52.9200 -16.7300 145 C1a C 54.1800 -14.6300 146 O2a O 24.2728 -47.8799 147 C1b C 50.6100 -16.7300 148 C2c C 49.3500 -16.0300 149 C1a C 49.3500 -14.6300 150 C1b C 48.1600 -18.1300 151 C2b C 48.1600 -16.7300 152 C1b C 50.6100 -16.7300 153 C2c C 49.3500 -16.0300 154 C1a C 49.3500 -14.6300 155 C1b C 48.1600 -18.1300 156 C2b C 48.1600 -16.7300 157 C1b C 50.6100 -16.7300 158 C2c C 49.3500 -16.0300 159 C1a C 49.3500 -14.6300 160 C1b C 48.1600 -18.1300 161 C2b C 48.1600 -16.7300 162 C1b C 50.6100 -16.7300 163 C2c C 49.3500 -16.0300 164 C1a C 49.3500 -14.6300 165 C1b C 48.1600 -18.1300 166 C2b C 48.1600 -16.7300 167 C1b C 50.6100 -16.7300 168 C2c C 49.3500 -16.0300 169 C1a C 49.3500 -14.6300 170 C1b C 48.1600 -18.1300 171 C2b C 48.1600 -16.7300 172 C1b C 50.6100 -16.7300 173 C2c C 49.3500 -16.0300 174 C1a C 49.3500 -14.6300 175 C1b C 48.1600 -18.1300 176 C2b C 48.1600 -16.7300 177 C1b C 50.6100 -16.7300 178 C2c C 49.3500 -16.0300 179 C1a C 49.3500 -14.6300 180 C1b C 48.1600 -18.1300 181 C2b C 48.1600 -16.7300 BOND 190 1 1 2 1 2 1 3 1 3 1 4 2 4 5 6 1 5 6 7 1 6 7 8 1 7 8 9 1 8 9 10 1 9 5 10 1 10 10 11 1 #Up 11 9 12 1 #Up 12 7 13 1 #Up 13 8 14 1 #Down 14 13 15 1 15 16 17 1 16 17 18 1 17 18 19 1 18 19 20 1 19 20 21 1 20 16 21 1 21 18 22 1 #Down 22 16 23 1 #Down 23 21 24 1 #Down 24 17 25 1 #Up 25 22 26 1 26 27 28 1 27 28 29 1 28 29 30 1 29 30 31 1 30 31 32 1 31 27 32 1 32 28 33 1 #Down 33 29 34 1 #Down 34 30 35 1 #Up 35 31 36 1 #Down 36 36 37 1 37 38 39 1 38 39 40 1 39 40 41 1 40 41 42 1 41 42 43 1 42 38 43 1 43 40 44 1 #Up 44 43 45 1 #Up 45 41 46 1 #Down 46 44 47 1 47 48 49 1 48 49 50 1 49 50 51 1 50 51 52 1 51 52 53 1 52 48 53 1 53 51 54 1 #Up 54 50 55 1 #Up 55 49 56 1 #Down 56 48 57 1 #Up 57 57 58 1 58 59 60 1 59 60 61 1 60 61 62 1 61 62 63 1 62 63 64 1 63 59 64 1 64 62 65 1 #Up 65 61 66 1 #Up 66 60 67 1 #Down 67 59 68 1 #Up 68 68 69 1 69 70 71 1 70 71 72 1 71 72 73 1 72 73 74 1 73 74 75 1 74 70 75 1 75 75 76 1 #Up 76 73 77 1 #Down 77 72 78 1 #Up 78 78 79 1 79 74 80 1 #Up 80 81 80 1 #Down 81 81 82 1 82 82 83 1 83 83 84 1 84 84 85 1 85 85 86 1 86 81 86 1 87 83 87 1 #Up 88 86 88 1 #Up 89 85 89 1 #Up 90 84 90 1 #Down 91 87 91 1 92 92 89 1 #Up 93 92 93 1 94 93 94 1 95 94 95 1 96 95 96 1 97 96 97 1 98 92 97 1 99 93 98 1 #Down 100 94 99 1 #Down 101 96 100 1 #Down 102 95 101 1 #Up 103 100 102 1 104 103 104 1 105 104 105 1 106 104 106 1 107 104 107 2 108 105 108 1 109 108 109 1 110 108 110 1 111 108 111 2 112 112 109 1 #Down 113 112 113 1 114 113 114 1 115 114 115 1 116 115 116 1 117 116 117 1 118 112 117 1 119 114 118 1 #Up 120 116 119 1 #Up 121 115 120 1 #Down 122 117 121 1 #Down 123 118 122 1 124 121 123 1 125 123 124 2 126 123 125 1 127 136 137 1 128 137 138 1 129 138 139 2 130 138 140 1 131 139 141 1 132 134 136 1 133 132 133 1 134 133 134 2 135 141 142 1 136 142 143 1 137 143 144 2 138 143 145 1 139 144 131 1 140 133 135 1 141 70 119 1 #Down 142 63 98 1 #Down 143 52 65 1 #Down 144 38 55 1 #Down 145 42 146 1 #Up 146 27 146 1 #Up 147 20 33 1 #Up 148 5 24 1 #Down 149 1 12 1 150 127 128 1 151 127 126 1 152 129 130 1 153 130 127 2 154 103 129 1 155 148 149 1 156 148 147 1 157 150 151 1 158 151 148 2 159 126 150 1 160 153 154 1 161 153 152 1 162 155 156 1 163 156 153 2 164 147 155 1 165 158 159 1 166 158 157 1 167 160 161 1 168 161 158 2 169 152 160 1 170 163 164 1 171 163 162 1 172 165 166 1 173 166 163 2 174 157 165 1 175 168 169 1 176 168 167 1 177 170 171 1 178 171 168 2 179 162 170 1 180 173 174 1 181 173 172 1 182 175 176 1 183 176 173 2 184 167 175 1 185 178 179 1 186 178 177 1 187 180 181 1 188 181 178 2 189 172 180 1 190 177 131 1 BRACKET 1 47.8800 -19.4600 47.8800 -14.2800 1 50.8200 -14.2800 50.8200 -19.4600 1 8 ORIGINAL 1 126 127 128 129 130 REPEAT 1 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 179 180 181 2 20.7900 -54.4600 20.7900 -34.4400 2 32.7600 -34.1600 32.7600 -54.4600 2 n ORIGINAL 2 27 28 29 30 31 32 34 35 36 37 38 39 40 41 42 43 2 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 2 60 61 62 63 64 65 66 67 68 69 98 146 REPEAT 2 /// ENTRY C00099 Compound NAME beta-Alanine; 3-Aminopropionic acid; 3-Aminopropanoate FORMULA C3H7NO2 EXACT_MASS 89.0477 MOL_WEIGHT 89.09 REMARK Same as: D07561 REACTION R00489 R00904 R00905 R00906 R00907 R00908 R00909 R00910 R00911 R00912 R00913 R00914 R00915 R00916 R00917 R01164 R01166 R02473 R02474 R02741 R03286 R03288 R03935 R09379 R09648 R10821 PATHWAY map00240 Pyrimidine metabolism map00410 beta-Alanine metabolism map00640 Propanoate metabolism map00770 Pantothenate and CoA biosynthesis map01100 Metabolic pathways map01110 Biosynthesis of secondary metabolites map01240 Biosynthesis of cofactors map04080 Neuroactive ligand-receptor interaction map04974 Protein digestion and absorption MODULE M00046 Pyrimidine degradation, uracil => beta-alanine, thymine => 3-aminoisobutanoate M00119 Pantothenate biosynthesis, valine/L-aspartate => pantothenate M00913 Pantothenate biosynthesis, 2-oxoisovalerate/spermine => pantothenate ENZYME 1.2.1.3 1.2.1.5 1.2.1.19 1.5.1.26 2.6.1.18 2.6.1.19 2.6.1.55 2.6.1.120 2.8.3.- 3.4.13.4 3.4.13.5 3.4.13.18 3.4.13.20 3.5.1.6 3.5.1.21 3.5.1.22 3.5.1.100 3.5.3.17 4.1.1.11 4.1.1.15 6.3.2.1 6.3.2.11 6.3.2.23 6.3.2.36 6.3.2.44 BRITE Compounds with biological roles [BR:br08001] Peptides Amino acids Other amino acids C00099 beta-Alanine Amines Biogenic amines C00099 beta-Alanine DBLINKS CAS: 107-95-9 PubChem: 3399 ChEBI: 16958 KNApSAcK: C00001333 PDB-CCD: BAL J-GLOBAL: J4.070C ATOM 6 1 C1b C 25.6778 -16.8919 2 C6a C 24.4732 -16.1936 3 C1b C 26.8940 -16.1936 4 O6a O 23.2571 -16.8978 5 O6a O 24.4732 -14.7912 6 N1a N 28.1045 -16.8919 BOND 5 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 1 ///