Term: | 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA |
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Accession: | CHEBI:79246
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Definition: | An acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid. |
Synonyms: | related_synonym: | 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxooctahydro-1H-inden-4-yl]propanooyl-CoA; 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxooctahydro-1H-inden-4-yl]propanooyl-coenzyme A; 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-coenzyme A; Formula=C34H52N7O19P3S; InChI=1S/C34H52N7O19P3S/c1-33(2,28(47)31(48)37-11-9-23(44)36-12-13-64-24(45)7-4-18-19-5-6-22(43)34(19,3)10-8-20(18)42)15-57-63(54,55)60-62(52,53)56-14-21-27(59-61(49,50)51)26(46)32(58-21)41-17-40-25-29(35)38-16-39-30(25)41/h16-19,21,26-28,32,46-47H,4-15H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/t18-,19-,21+,26+,27+,28-,32+,34-/m0/s1; InChIKey=IWNWMTZIJPUDPV-MDQHZGBLSA-N; SMILES=[C@@]12([C@@](C(CC1)=O)(CCC([C@H]2CCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]3O[C@@H](N4C5=C(C(=NC=N5)N)N=C4)[C@@H]([C@@H]3OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)C)[H] |
| xref: | PDBeChem:UCA; PMID:25406313 |
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