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CHEBI:167058 - (3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-indene-4-carboxyl-CoA(4−)

ChEBI IDCHEBI:167058
ChEBI Name(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-indene-4-carboxyl-CoA(4−)
Stars
ASCII Name(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-indene-4-carboxyl-CoA(4-)
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC32H46N7O19P3S
Net Charge-4
Average Mass957.739
Monoisotopic Mass957.18040
SMILES[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@H](O)[C@@]2([H])C(=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/C32H50N7O19P3S/c1-31(2,25(44)28(45)35-9-7-20(42)34-10-11-62-30(46)21-16-4-5-19(41)32(16,3)8-6-17(21)40)13-55-61(52,53)58-60(50,51)54-12-18-24(57-59(47,48)49)23(43)29(56-18)39-15-38-22-26(33)36-14-37-27(22)39/h14-18,21,23-25,29,40,43-44H,4-13H2,1-3H3,(H,34,42)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-4/t16-,17+,18+,21-,23+,24+,25-,29+,32-/m0/s1
InChIKeyLWDSDRAPSKPQDI-NEIWHQIASA-J
ChEBI Ontology
Outgoing Relation(s)
(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-indene-4-carboxyl-CoA(4−) (CHEBI:167058) is a acyl-CoA(4−) (CHEBI:58342)
Synonym  Source
5α-OH-HIC-CoA(4−)SUBMITTER
UniProt Name  Source
(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-indene-4-carboxyl-CoAUniProt
Manual XrefsDatabases
CPD-21411MetaCyc
Citations