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CHEBI:83738 - 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoyl-CoA(4−)

ChEBI IDCHEBI:83738
ChEBI Name3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoyl-CoA(4−)
Stars
ASCII Name3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoyl-CoA(4-)
DefinitionAn acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoyl-CoA; major species at pH 7.3.
Last Modified5 January 2021
Submitternhn
DownloadsMolfile
FormulaC34H50N7O19P3S
Net Charge-4
Average Mass985.793
Monoisotopic Mass985.21170
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)/p-4/t18-,19-,20+,21+,26+,27+,28-,32+,34-/m0/s1
InChIKeyAKNIQSRWPADUMX-ODLRQIBISA-J
ChEBI Ontology
Outgoing Relation(s)
3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoyl-CoA(4−) (CHEBI:83738) is a carbocyclic fatty acyl-CoA(4−) (CHEBI:157669)
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)
Incoming Relation(s)
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)
Synonyms  Source
5α-OH-HIP-CoA(4−)SUBMITTER
3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxooctahydro-1H-inden-4-yl]propanoyl-CoA(4−)ChEBI
UniProt Name  Source
3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]propanoyl-CoAUniProt
Manual XrefsDatabases
CPD-13755MetaCyc
Citations