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CHEBI:84601 - 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoyl-CoA

ChEBI IDCHEBI:84601
ChEBI Name3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoyl-CoA
Stars
ASCII Name3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoyl-CoA
DefinitionAn acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoic acid.
Last Modified5 January 2021
SubmitterSteve
DownloadsMolfile
FormulaC34H54N7O19P3S
Net Charge0
Average Mass989.825
Monoisotopic Mass989.24080
SMILES[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@H](O)[C@H]2CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
InChIInChI=1S/C34H54N7O19P3S/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/h16-21,26-28,32,42,46-47H,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-,20+,21+,26+,27+,28-,32+,34-/m0/s1
InChIKeyAKNIQSRWPADUMX-ODLRQIBISA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoyl-CoA (CHEBI:84601) has functional parent 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoic acid (CHEBI:84579)
3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoyl-CoA (CHEBI:84601) is a acyl-CoA (CHEBI:17984)
3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoyl-CoA (CHEBI:84601) is conjugate acid of 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoyl-CoA(4−) (CHEBI:83738)
Incoming Relation(s)
3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoyl-CoA(4−) (CHEBI:83738) is conjugate base of 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoyl-CoA (CHEBI:84601)
Synonyms  Source
5-α-OH-HIP-CoAMetaCyc
5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]propanoyl-CoAChEBI
3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxooctahydro-1H-inden-4-yl]propanoyl-coenzyme AChEBI
Manual XrefsDatabases
CPD-13755MetaCyc