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CHEBI:86017 - 3β-hydroxychola-5,20(22)-dien-24-oyl-CoA(4−)

ChEBI IDCHEBI:86017
ChEBI Name3β-hydroxychola-5,20(22)-dien-24-oyl-CoA(4−)
Stars
ASCII Name3beta-hydroxychola-5,20(22)-dien-24-oyl-CoA(4-)
DefinitionAn acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of 3β-hydroxychola-5,20(22)-dien-24-oyl-CoA; major species at pH 7.3.
Last Modified19 May 2016
Submitterlaimo
DownloadsMolfile
FormulaC45H66N7O18P3S
Net Charge-4
Average Mass1118.043
Monoisotopic Mass1117.34198
SMILES[H]C(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-])=C(C)[C@H]1CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
InChIInChI=1S/C45H70N7O18P3S/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/h6-7,23-24,27-32,36-38,42,53,56-57H,8-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t27-,28-,29+,30-,31-,32+,36+,37+,38-,42+,44-,45+/m0/s1
InChIKeyZTEBZYXUIBDLIU-FNDKWMRISA-J
ChEBI Ontology
Outgoing Relation(s)
3β-hydroxychola-5,20(22)-dien-24-oyl-CoA(4−) (CHEBI:86017) is a steroidal acyl-CoA(4−) (CHEBI:131622)
3β-hydroxychola-5,20(22)-dien-24-oyl-CoA(4−) (CHEBI:86017) is conjugate base of 3β-hydroxychola-5,20(22)-dien-24-oyl-CoA (CHEBI:86296)
Incoming Relation(s)
3β-hydroxychola-5,20(22)-dien-24-oyl-CoA (CHEBI:86296) is conjugate acid of 3β-hydroxychola-5,20(22)-dien-24-oyl-CoA(4−) (CHEBI:86017)
Synonym  Source
3β-hydroxychola-5,20(22)-dien-24-oyl-coenzyme A(4−)ChEBI
UniProt Name  Source
3β-hydroxy-chol-5,21-diene-24-oyl-CoAUniProt