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CHEBI:140634 - 3-oxochol-4,6-dien-24-oyl-CoA(4−)

ChEBI IDCHEBI:140634
ChEBI Name3-oxochol-4,6-dien-24-oyl-CoA(4−)
Stars
ASCII Name3-oxochol-4,6-dien-24-oyl-CoA(4-)
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC45H64N7O18P3S
Net Charge-4
Average Mass1116.027
Monoisotopic Mass1115.32633
SMILES[H][C@@]12C=CC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@]([H])(C)CCC(=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/C45H68N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h7-8,20,23-25,28-32,36-38,42,56-57H,6,9-19,21-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t25-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1
InChIKeyIQGCDPWHEHJEGO-ABDXREKHSA-J
ChEBI Ontology
Outgoing Relation(s)
3-oxochol-4,6-dien-24-oyl-CoA(4−) (CHEBI:140634) is a 3α-hydroxy bile acid CoA thioester(4−) (CHEBI:138842)
3-oxochol-4,6-dien-24-oyl-CoA(4−) (CHEBI:140634) is a steroidal acyl-CoA(4−) (CHEBI:131622)
UniProt Name  Source
3-oxochol-4,6-dien-24-oyl-CoAUniProt
Citations