ENTRY C04268 Compound NAME dTDP-4-amino-4,6-dideoxy-D-glucose; dTDP-4-amino-4,6-dideoxy-alpha-D-glucose; dTDP-viosamine; dTDP-4-amino-4,6-dideoxy-alpha-D-glucopyranose FORMULA C16H27N3O14P2 EXACT_MASS 547.0968 MOL_WEIGHT 547.34 REACTION R02773 R08583 R10174 R11247 R11468 PATHWAY map00523 Polyketide sugar unit biosynthesis map00525 Acarbose and validamycin biosynthesis map00541 Biosynthesis of various nucleotide sugars map01100 Metabolic pathways map01110 Biosynthesis of secondary metabolites map01250 Biosynthesis of nucleotide sugars MODULE M00797 dTDP-D-desosamine biosynthesis M00814 Acarbose biosynthesis, sedoheptulopyranose-7P => acarbose M01026 dTDP-Qui4NAc biosynthesis, Glc-1P => dTDP-Qui4NAc ENZYME 1.14.15.- 2.3.1.209 2.4.-.- 2.6.1.33 4.3.1.30 BRITE Nucleotide sugars [br08020.html] Monosaccharides vs nucleotides C04268 DBLINKS PubChem: 6932 ChEBI: 15952 68523 PDB-CCD: 0FX J-GLOBAL: J2.749.614H ATOM 35 1 C1y C 28.3116 -17.7665 2 N4y N 29.0252 -16.1078 3 O2x O 27.2701 -17.0336 4 C1x C 27.9066 -18.9878 5 C8y C 30.1181 -15.4521 6 C8x C 27.8938 -15.4521 7 C1y C 26.2351 -17.7665 8 C1y C 26.6401 -18.9878 9 N4x N 30.1181 -14.1663 10 O5x O 31.2302 -16.1015 11 C8y C 27.8938 -14.1663 12 C1b C 25.4444 -16.5899 13 O1a O 25.9716 -20.1001 14 C8y C 29.0187 -13.5234 15 C1a C 26.7751 -13.5234 16 O2b O 24.0943 -15.8764 17 O5x O 29.0187 -12.2504 18 P1b P 22.5771 -15.8764 19 O2c O 21.0534 -15.8764 20 O1c O 22.6343 -14.3526 21 O1c O 22.6343 -17.4000 22 P1b P 19.5233 -15.8764 23 O2b O 18.0061 -15.8764 24 O1c O 19.5169 -14.3526 25 O1c O 19.5169 -17.4000 26 C1y C 16.7783 -16.5964 27 C1y C 16.7783 -18.0171 28 O2x O 15.5567 -15.8828 29 C1y C 15.5567 -18.7245 30 O1a O 18.0061 -18.7245 31 C1y C 14.3225 -16.5964 32 C1y C 14.3225 -18.0171 33 O1a O 15.5375 -20.1451 34 C1a C 13.0946 -15.8828 35 N1a N 13.0946 -18.7179 BOND 37 1 1 2 1 #Up 2 1 3 1 3 1 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 4 8 1 8 5 9 1 9 5 10 2 10 6 11 2 11 7 12 1 #Up 12 8 13 1 #Down 13 9 14 1 14 11 15 1 15 12 16 1 16 14 17 2 17 16 18 1 18 18 19 1 19 18 20 1 20 18 21 2 21 19 22 1 22 22 23 1 23 22 24 1 24 22 25 2 25 26 23 1 #Down 26 26 27 1 27 26 28 1 28 27 29 1 29 27 30 1 #Down 30 28 31 1 31 29 32 1 32 29 33 1 #Up 33 31 34 1 #Up 34 32 35 1 #Down 35 7 8 1 36 11 14 1 37 31 32 1 /// ENTRY C12397 Compound NAME Tetrangulol FORMULA C19H12O4 EXACT_MASS 304.0736 MOL_WEIGHT 304.29 REACTION R06650 R06651 R06653 PATHWAY map01057 Biosynthesis of type II polyketide products map01110 Biosynthesis of secondary metabolites BRITE Lipids [BR:br08002] PK Polyketides PK08 Angucyclines C12397 Tetrangulol DBLINKS CAS: 7414-92-8 PubChem: 582787 ChEBI: 32212 J-GLOBAL: J797.618F ATOM 23 1 C8y C 27.4091 -17.4934 2 C8y C 26.1254 -18.2351 3 C8y C 26.1265 -19.7167 4 C8x C 27.4112 -20.4564 5 C8y C 28.6949 -19.7147 6 C8x C 28.6940 -18.2333 7 C8y C 24.8417 -16.0100 8 C8y C 24.8417 -17.4934 9 C8x C 27.4135 -16.0100 10 C8x C 26.1275 -15.2587 11 C8x C 20.3914 -17.5124 12 C8x C 21.5040 -18.1400 13 C8y C 22.6166 -17.5028 14 C5x C 23.7291 -18.1400 15 C8x C 20.3969 -16.0194 16 C8y C 21.4944 -15.3728 17 C8y C 22.6166 -16.0100 18 C5x C 23.7291 -15.3632 19 O1a O 21.4851 -14.0795 20 O5x O 23.7195 -14.0702 21 O5x O 23.7355 -19.4237 22 O1a O 24.8321 -20.4411 23 C1a C 29.9766 -20.4411 BOND 26 1 5 6 2 2 11 12 1 3 6 1 1 4 12 13 2 5 13 14 1 6 14 8 1 7 1 2 2 8 11 15 2 9 2 3 1 10 15 16 1 11 3 4 2 12 16 17 2 13 7 8 2 14 17 18 1 15 18 7 1 16 8 2 1 17 16 19 1 18 1 9 1 19 18 20 2 20 13 17 1 21 9 10 2 22 14 21 2 23 10 7 1 24 3 22 1 25 4 5 1 26 5 23 1 /// ENTRY C12396 Compound NAME Tetrangomycin FORMULA C19H14O5 EXACT_MASS 322.0841 MOL_WEIGHT 322.31 REACTION R06650 R06656 PATHWAY map01057 Biosynthesis of type II polyketide products map01110 Biosynthesis of secondary metabolites BRITE Lipids [BR:br08002] PK Polyketides PK08 Angucyclines C12396 Tetrangomycin DBLINKS CAS: 7351-08-8 PubChem: 582786 ChEBI: 32211 J-GLOBAL: J149.225J ATOM 24 1 C8y C 27.4115 -17.4939 2 C8y C 26.1312 -18.2337 3 C5x C 26.1321 -19.7113 4 C1x C 27.4135 -20.4493 5 C1z C 28.6939 -19.7095 6 C1x C 28.6927 -18.2318 7 C8y C 24.8413 -16.0144 8 C8y C 24.8413 -17.4939 9 C8x C 27.4156 -16.0144 10 C8x C 26.1332 -15.2651 11 C8x C 20.4028 -17.5128 12 C8x C 21.5124 -18.1387 13 C8y C 22.6220 -17.5035 14 C5x C 23.7412 -18.1387 15 C8x C 20.3382 -16.0240 16 C8y C 21.5124 -15.3789 17 C8y C 22.6220 -16.0144 18 C5x C 23.7316 -15.3696 19 O1a O 21.5028 -14.0893 20 O5x O 23.7221 -14.0797 21 O5x O 23.7476 -19.4191 22 O5x O 24.8413 -20.4340 23 O1a O 29.9722 -18.9638 24 C1a C 29.9722 -20.7840 BOND 27 1 11 12 1 2 6 1 1 3 12 13 2 4 13 14 1 5 14 8 1 6 1 2 2 7 11 15 2 8 2 3 1 9 15 16 1 10 3 4 1 11 16 17 2 12 7 8 2 13 17 18 1 14 18 7 1 15 8 2 1 16 16 19 1 17 1 9 1 18 18 20 2 19 13 17 1 20 9 10 2 21 14 21 2 22 10 7 1 23 3 22 2 24 4 5 1 25 5 23 1 26 5 6 1 27 5 24 1 /// ENTRY C12395 Compound NAME Jadomycin B FORMULA C30H31NO9 EXACT_MASS 549.1999 MOL_WEIGHT 549.57 REACTION R06670 PATHWAY map01057 Biosynthesis of type II polyketide products map01110 Biosynthesis of secondary metabolites ENZYME 2.4.1.- BRITE Lipids [BR:br08002] PK Polyketides PK08 Angucyclines C12395 Jadomycin B Secondary metabolites in pathway maps [br08011.html] Biosynthetic pathways and modules of secondary metabolites C12395 DBLINKS CAS: 149633-99-8 PubChem: 582785 ChEBI: 31738 KNApSAcK: C00016835 J-GLOBAL: J572.531C ATOM 40 1 C8x C 22.3374 -17.6540 2 C8x C 22.3374 -19.0590 3 C8y C 23.5315 -19.7616 4 C8y C 24.7961 -19.0590 5 C8y C 24.7961 -17.6540 6 C8x C 23.5315 -16.9516 7 C5x C 25.9904 -19.7616 8 C2y C 27.1847 -19.0590 9 C2y C 27.1847 -17.6540 10 C5x C 25.9904 -16.9516 11 N1y N 28.4492 -19.7616 12 C1y C 29.6434 -19.0590 13 C8y C 29.6434 -17.6540 14 C8y C 28.4492 -16.9516 15 O2a O 23.5315 -21.1666 16 O5x O 25.9904 -21.1666 17 C8x C 30.8376 -16.9516 18 C8y C 30.8376 -15.5465 19 C8x C 29.6434 -14.8441 20 C8y C 28.4492 -15.5465 21 O1a O 27.2549 -14.8441 22 C1a C 32.0319 -14.8441 23 C1y C 28.7482 -21.1145 24 C7x C 30.1274 -21.2481 25 O7x O 30.6806 -19.9778 26 O5x O 25.9909 -15.5724 27 O6a O 30.8481 -22.4741 28 C1c C 27.8222 -22.1600 29 C1b C 26.4692 -21.8838 30 C1a C 28.2698 -23.5010 31 C1a C 25.5269 -22.9482 32 C1y C 22.3222 -21.8647 33 O2x O 21.1051 -21.1620 34 C1y C 19.8927 -21.8621 35 C1y C 19.8927 -23.2621 36 C1y C 21.1098 -23.9647 37 C1x C 22.3222 -23.2647 38 C1a C 18.6611 -21.1513 39 O1a O 18.6805 -23.9619 40 O1a O 21.1103 -25.3397 BOND 45 1 1 2 2 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 2 6 1 6 1 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 1 14 12 13 1 15 13 14 2 16 9 14 1 17 3 15 1 18 7 16 2 19 13 17 1 20 17 18 2 21 18 19 1 22 19 20 2 23 14 20 1 24 20 21 1 25 18 22 1 26 11 23 1 27 23 24 1 28 24 25 1 29 12 25 1 30 10 26 2 31 24 27 2 32 23 28 1 33 28 29 1 34 28 30 1 #Up 35 29 31 1 36 32 15 1 #Up 37 32 33 1 38 33 34 1 39 34 35 1 40 35 36 1 41 36 37 1 42 32 37 1 43 34 38 1 #Down 44 35 39 1 #Up 45 36 40 1 #Up /// ENTRY C12394 Compound NAME Kinamycin D FORMULA C22H18N2O9 EXACT_MASS 454.1012 MOL_WEIGHT 454.39 REACTION R06674 PATHWAY map01057 Biosynthesis of type II polyketide products BRITE Lipids [BR:br08002] PK Polyketides PK08 Angucyclines C12394 Kinamycin D DBLINKS CAS: 35303-14-1 PubChem: 582784 ChEBI: 31751 KNApSAcK: C00018813 J-GLOBAL: J591.160E ATOM 33 1 C8x C 16.9531 -15.6229 2 C8x C 16.9531 -17.0243 3 C8x C 18.1667 -17.7250 4 C8y C 19.3803 -17.0243 5 C8y C 19.3803 -15.6229 6 C8y C 18.1667 -14.9223 7 C5x C 20.5939 -17.7250 8 C2y C 21.8075 -17.0243 9 C2y C 21.8075 -15.6229 10 C5x C 20.5939 -14.9223 11 C2y C 23.1403 -17.4573 12 C2y C 23.9641 -16.3236 13 C2y C 23.1403 -15.1899 14 C1y C 23.7105 -18.7376 15 C1y C 25.1041 -18.8840 16 C1z C 25.9278 -17.7503 17 C1y C 25.3579 -16.4701 18 O5x O 20.5939 -13.5209 19 O5x O 20.5939 -19.1264 20 O1a O 22.8913 -19.8645 21 N0 N 23.5675 -13.8748 #+ 22 N2a N 23.9302 -12.5212 #- 23 O1a O 18.1667 -13.5223 24 O7a O 26.3478 -15.4802 25 C7a C 27.7478 -15.4802 26 C1a C 28.4478 -14.2677 27 O6a O 28.4478 -16.6926 28 O1a O 27.3278 -17.7503 29 C1a C 26.6278 -18.9628 30 O7a O 25.8041 -20.0965 31 C7a C 24.8141 -21.0864 32 C1a C 25.1765 -22.4387 33 O6a O 23.4618 -20.7241 BOND 36 1 1 2 2 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 2 6 1 6 1 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 9 13 1 16 11 14 1 17 14 15 1 18 15 16 1 19 16 17 1 20 12 17 1 21 10 18 2 22 7 19 2 23 14 20 1 #Up 24 13 21 2 25 21 22 2 26 6 23 1 27 17 24 1 #Up 28 24 25 1 29 25 26 1 30 25 27 2 31 16 28 1 #Up 32 16 29 1 #Down 33 15 30 1 #Down 34 30 31 1 35 31 32 1 36 31 33 2 /// ENTRY C12393 Compound NAME Prekinamycin FORMULA C18H10N2O4 EXACT_MASS 318.0641 MOL_WEIGHT 318.28 REACTION R06673 R06674 PATHWAY map01057 Biosynthesis of type II polyketide products BRITE Lipids [BR:br08002] PK Polyketides PK08 Angucyclines C12393 Prekinamycin DBLINKS CAS: 120796-24-9 PubChem: 582783 ChEBI: 32045 KNApSAcK: C00017655 J-GLOBAL: J818.255H ATOM 24 1 C8x C 16.9531 -15.6229 2 C8x C 16.9531 -17.0243 3 C8x C 18.1667 -17.7250 4 C8y C 19.3803 -17.0243 5 C8y C 19.3803 -15.6229 6 C8y C 18.1667 -14.9223 7 C5x C 20.5939 -17.7250 8 C2y C 21.8075 -17.0243 9 C2y C 21.8075 -15.6229 10 C5x C 20.5939 -14.9223 11 C8y C 23.1403 -17.4573 12 C8y C 23.9640 -16.3236 13 C2y C 23.1403 -15.1899 14 C8y C 23.7104 -18.7376 15 C8x C 25.1040 -18.8840 16 C8y C 25.9277 -17.7503 17 C8x C 25.3578 -16.4701 18 O5x O 20.5939 -13.5209 19 O5x O 20.5939 -19.1264 20 C1a C 27.3128 -17.8958 21 O1a O 22.8913 -19.8645 22 N0 N 23.5674 -13.8748 #+ 23 N2a N 23.9301 -12.5212 #- 24 O1a O 18.1667 -13.5223 BOND 27 1 1 2 2 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 2 6 1 6 1 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 9 13 1 16 11 14 1 17 14 15 2 18 15 16 1 19 16 17 2 20 12 17 1 21 10 18 2 22 7 19 2 23 16 20 1 24 14 21 1 25 13 22 2 26 22 23 2 27 6 24 1 /// ENTRY C12392 Compound NAME Stealthin C FORMULA C18H13NO4 EXACT_MASS 307.0845 MOL_WEIGHT 307.30 REACTION R06672 R06673 PATHWAY map01057 Biosynthesis of type II polyketide products BRITE Lipids [BR:br08002] PK Polyketides PK08 Angucyclines C12392 Stealthin C DBLINKS PubChem: 582782 ChEBI: 32153 J-GLOBAL: J767.638G ATOM 23 1 C8x C 19.9500 -16.1700 2 C8x C 19.9500 -17.5700 3 C8x C 21.2100 -18.2700 4 C8y C 22.4000 -17.5700 5 C8y C 22.4000 -16.1700 6 C8y C 21.2100 -15.4700 7 C5x C 23.5900 -18.2700 8 C2y C 24.8500 -17.5700 9 C2y C 24.8500 -16.1700 10 C5x C 23.5900 -15.4700 11 C8y C 26.1800 -17.9900 12 C8y C 26.9500 -16.8700 13 C1y C 26.1800 -15.7500 14 C8y C 26.7400 -19.3200 15 C8x C 28.1400 -19.4600 16 C8y C 28.9100 -18.3400 17 C8x C 28.3500 -17.0100 18 O1a O 25.9000 -20.4400 19 C1a C 30.3100 -18.4800 20 N1a N 26.6000 -14.4200 21 O5x O 23.5900 -19.6700 22 O5x O 23.5900 -14.0700 23 O1a O 21.2100 -14.0700 BOND 26 1 1 2 2 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 2 6 1 6 1 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 1 14 12 13 1 15 9 13 1 16 11 14 2 17 14 15 1 18 15 16 2 19 16 17 1 20 12 17 2 21 14 18 1 22 16 19 1 23 13 20 1 24 7 21 2 25 10 22 2 26 6 23 1 /// ENTRY C12391 Compound NAME Kinobscurinone; 4,9-Dihydroxy-2-methyl-11H-benzo[b]fluorene-5,10,11-trione FORMULA C18H10O5 EXACT_MASS 306.0528 MOL_WEIGHT 306.27 REACTION R06671 R06672 PATHWAY map01057 Biosynthesis of type II polyketide products BRITE Lipids [BR:br08002] PK Polyketides PK08 Angucyclines C12391 Kinobscurinone DBLINKS PubChem: 582781 ChEBI: 31752 J-GLOBAL: J767.637I ATOM 23 1 C8x C 14.7700 -15.6100 2 C8x C 14.7700 -17.0100 3 C8x C 15.9824 -17.7100 4 C8y C 17.1949 -17.0100 5 C8y C 17.1949 -15.6100 6 C8y C 15.9824 -14.9100 7 C5x C 18.4073 -17.7100 8 C2y C 19.6197 -17.0100 9 C2y C 19.6197 -15.6100 10 C5x C 18.4073 -14.9100 11 C8y C 20.9512 -17.4426 12 C8y C 21.7741 -16.3100 13 C5x C 20.9512 -15.1774 14 C8y C 21.5207 -18.7216 15 C8x C 22.9130 -18.8679 16 C8y C 23.7359 -17.7353 17 C8x C 23.1665 -16.4563 18 O1a O 20.7024 -19.8474 19 C1a C 25.1196 -17.8806 20 O5x O 21.3779 -13.8636 21 O5x O 18.4073 -19.1100 22 O5x O 18.4073 -13.5100 23 O1a O 15.9824 -13.5102 BOND 26 1 1 2 2 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 2 6 1 6 1 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 1 14 12 13 1 15 9 13 1 16 11 14 2 17 14 15 1 18 15 16 2 19 16 17 1 20 12 17 2 21 14 18 1 22 16 19 1 23 13 20 2 24 7 21 2 25 10 22 2 26 6 23 1 /// ENTRY C12390 Compound NAME Dehydrorabelomycin FORMULA C19H12O5 EXACT_MASS 320.0685 MOL_WEIGHT 320.29 REACTION R06671 R09343 PATHWAY map01057 Biosynthesis of type II polyketide products BRITE Lipids [BR:br08002] PK Polyketides PK08 Angucyclines C12390 Dehydrorabelomycin DBLINKS PubChem: 582780 ChEBI: 31461 KNApSAcK: C00015999 J-GLOBAL: J817.407E ATOM 24 1 C8x C 14.2004 -16.2398 2 C8x C 14.2004 -17.6437 3 C8y C 15.3937 -18.3457 4 C8y C 16.6573 -17.6437 5 C8y C 16.6573 -16.2398 6 C8x C 15.3937 -15.5379 7 C5x C 17.8506 -18.3457 8 C8y C 19.0440 -17.6437 9 C8y C 19.0440 -16.2398 10 C5x C 17.8506 -15.5379 11 C8y C 20.3075 -18.3457 12 C8x C 21.5009 -17.6437 13 C8y C 21.5009 -16.2398 14 C8y C 20.3075 -15.5379 15 O1a O 15.3937 -19.7497 16 O5x O 17.8506 -19.7497 17 O1a O 20.3075 -19.7497 18 C8x C 22.6942 -15.5379 19 C8y C 22.6942 -14.1339 20 C8x C 21.5009 -13.4319 21 C8y C 20.3075 -14.1339 22 O1a O 19.1141 -13.4319 23 C1a C 23.8875 -13.4319 24 O5x O 17.8506 -14.1400 BOND 27 1 1 2 2 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 2 6 1 6 1 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 1 16 9 14 1 17 3 15 1 18 7 16 2 19 11 17 1 20 13 18 2 21 18 19 1 22 19 20 2 23 20 21 1 24 14 21 2 25 21 22 1 26 19 23 1 27 10 24 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 ///