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CHEBI:83794 - 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA(4−)

ChEBI IDCHEBI:83794
ChEBI Name3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA(4−)
Stars
ASCII Name3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA(4-)
DefinitionAn acyl-CoA(4−) resulting from the removal of all four protons from the phosphate and diphosphate groups of 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA; major species at pH 7.3.
Last Modified25 July 2017
Submitternhn
DownloadsMolfile
FormulaC43H60N7O19P3S
Net Charge-4
Average Mass1103.972
Monoisotopic Mass1103.28995
SMILES[H][C@]1([C@]([H])(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])CC[C@]2([H])[C@]1(C)CCC(=O)[C@@]2([H])CCc1cc(O)ccc1C
InChIInChI=1S/C43H64N7O19P3S/c1-23-6-8-26(51)18-25(23)7-9-27-29-11-10-28(43(29,5)14-12-30(27)52)24(2)41(57)73-17-16-45-32(53)13-15-46-39(56)36(55)42(3,4)20-66-72(63,64)69-71(61,62)65-19-31-35(68-70(58,59)60)34(54)40(67-31)50-22-49-33-37(44)47-21-48-38(33)50/h6,8,18,21-22,24,27-29,31,34-36,40,51,54-55H,7,9-17,19-20H2,1-5H3,(H,45,53)(H,46,56)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-4/t24-,27-,28+,29-,31+,34+,35+,36-,40+,43+/m0/s1
InChIKeyPBSYGNWZDBQCKM-MMYXXXJSSA-J
ChEBI Ontology
Outgoing Relation(s)
3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA(4−) (CHEBI:83794) is a steroidal acyl-CoA(4−) (CHEBI:131622)
3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA(4−) (CHEBI:83794) is conjugate base of 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA (CHEBI:84618)
Incoming Relation(s)
3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA (CHEBI:84618) is conjugate acid of 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA(4−) (CHEBI:83794)
Synonyms  Source
3-HSBNC-CoA(4−)SUBMITTER
3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-coenzyme A(4−)ChEBI
UniProt Name  Source
3-hydroxy-9-oxo-9,10-seco-chola-1,3,5-trien-22-oyl-CoAUniProt
Citations