3-oxochol-4-en-24-oyl-CoA(4-) (CHEBI:86412)

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CHEBI:86412 - 3-oxochol-4-en-24-oyl-CoA(4−)

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ChEBI ID	CHEBI:86412
ChEBI Name	3-oxochol-4-en-24-oyl-CoA(4−)
Stars
ASCII Name	3-oxochol-4-en-24-oyl-CoA(4-)
Definition	An acyl-CoA(4−) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxochol-4-en-24-oyl-CoA; major species at pH 7.3.
Last Modified	25 July 2017
Submitter	laimo
Downloads	Molfile

Formula	C45H66N7O18P3S
Net Charge	-4
Average Mass	1118.043
Monoisotopic Mass	1117.34198
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)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-]
InChI	InChI=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/h20,23-25,28-32,36-38,42,56-57H,6-19,21-22H2,1-5H3,(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
InChIKey	VVQGMUPGBRZRFY-ABDXREKHSA-J

ChEBI Ontology

Outgoing Relation(s)
	3-oxochol-4-en-24-oyl-CoA(4−) (CHEBI:86412) is a steroidal acyl-CoA(4−) (CHEBI:131622)
	3-oxochol-4-en-24-oyl-CoA(4−) (CHEBI:86412) is conjugate base of 3-oxochol-4-en-24-oyl-CoA (CHEBI:87139)
Incoming Relation(s)
	3-oxochol-4-en-24-oyl-CoA (CHEBI:87139) is conjugate acid of 3-oxochol-4-en-24-oyl-CoA(4−) (CHEBI:86412)

Synonyms	Source
3-OCO-CoA(4−)	SUBMITTER
3-oxo-26,27-bisnorchol-4-en-24-oyl-CoA(4−)	SUBMITTER
3-oxo-26,27-bisnorchol-4-en-24-oyl-coenzyme A(4−)	ChEBI
3-oxochol-4-en-24-oyl-coenzyme A(4−)	ChEBI

UniProt Name	Source
3-oxochol-4-en-24-oyl-CoA	UniProt

Manual Xrefs	Databases
CPD-13696	MetaCyc