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CHEBI:192468 - 3-oxo-chol-4-ene-(22S)-hydroxy-24-oyl-CoA(4−)

ChEBI IDCHEBI:192468
ChEBI Name3-oxo-chol-4-ene-(22S)-hydroxy-24-oyl-CoA(4−)
Stars
ASCII Name3-oxo-chol-4-ene-(22S)-hydroxy-24-oyl-CoA(4-)
Submitterlaimo
DownloadsMolfile
FormulaC45H66N7O19P3S
Net Charge-4
Average Mass1134.042
Monoisotopic Mass1133.33690
SMILES[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@]([H])(C)[C@@H](O)CC(=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/C45H70N7O19P3S/c1-24(28-8-9-29-27-7-6-25-18-26(53)10-13-44(25,4)30(27)11-14-45(28,29)5)31(54)19-34(56)75-17-16-47-33(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-32-37(70-72(60,61)62)36(57)42(69-32)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-32,36-38,42,54,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,27-,28+,29-,30-,31-,32+,36+,37+,38-,42+,44-,45+/m0/s1
InChIKeyPWKWOPLMMQRHSP-OQNOLXRFSA-J
ChEBI Ontology
Outgoing Relation(s)
3-oxo-chol-4-ene-(22S)-hydroxy-24-oyl-CoA(4−) (CHEBI:192468) has functional parent (22E)-3-oxochola-4,22-dien-24-oyl-CoA(4−) (CHEBI:136759)
3-oxo-chol-4-ene-(22S)-hydroxy-24-oyl-CoA(4−) (CHEBI:192468) is a steroidal acyl-CoA(4−) (CHEBI:131622)
Synonyms  Source
3-keto-chol-4-ene-(22S)-hydroxy-24-oyl-CoA(4−)SUBMITTER
(22S)-HOCO-CoA(4−)SUBMITTER
UniProt Name  Source
(22S)-hydroxy-3-oxo-chol-4-ene-24-oyl-CoAUniProt
Citations