(Q114830932)

English

bkos#9-CoA

chemical compound

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Statements

group of stereoisomers

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chemical compound

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1,011.2098971940002 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

chemical formula

C₃₂H₅₂N₇O₂₂P₃S

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC1OC(OCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2OP(=O)(O)O)C(O)CC1O

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C[C@@H]1O[C@@H](OCCC(=O)CC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)[C@H](O)C[C@H]1O

1 reference

based on heuristic

inferred from SMILES

Identifiers

InChI=1S/C32H52N7O22P3S/c1-16-18(41)11-19(42)31(58-16)55-8-5-17(40)10-22(44)65-9-7-34-21(43)4-6-35-29(47)26(46)32(2,3)13-57-64(53,54)61-63(51,52)56-12-20-25(60-62(48,49)50)24(45)30(59-20)39-15-38-23-27(33)36-14-37-28(23)39/h14-16,18-20,24-26,30-31,41-42,45-46H,4-13H2,1-3H3,(H,34,43)(H,35,47)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t16-,18+,19+,20+,24+,25+,26-,30+,31+/m0/s1

1 reference

based on heuristic

inferred from SMILES

QUSYCGNKRPSLGM-SSTSQUPRSA-N

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