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CHEBI:167059 - (2E)-3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]prop-2-enoyl-CoA(4−)

ChEBI IDCHEBI:167059
ChEBI Name(2E)-3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]prop-2-enoyl-CoA(4−)
Stars
ASCII Name(2E)-3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]prop-2-enoyl-CoA(4-)
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC34H48N7O19P3S
Net Charge-4
Average Mass983.777
Monoisotopic Mass983.19605
SMILES[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@H](O)[C@@]2([H])/C=C/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/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/h4,7,16-21,26-28,32,42,46-47H,5-6,8-15H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/p-4/b7-4+/t18-,19-,20+,21+,26+,27+,28-,32+,34-/m0/s1
InChIKeyMHYJAWUBQZNCMM-OQKZBKOQSA-J
ChEBI Ontology
Outgoing Relation(s)
(2E)-3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]prop-2-enoyl-CoA(4−) (CHEBI:167059) is a acyl-CoA(4−) (CHEBI:58342)
Synonym  Source
(E)-5OH-HIPE-CoA(4−)SUBMITTER
UniProt Name  Source
(2E)-3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]prop-2-enoyl-CoAUniProt
Citations