3-oxooctadecanoyl-CoA (CHEBI:50571)

CHEBI:50571 - 3-oxooctadecanoyl-CoA

ChEBI ID	CHEBI:50571
ChEBI Name	3-oxooctadecanoyl-CoA
Stars
Definition	A 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxooctadecanoic acid.
Last Modified	4 July 2017
Submitter	Marcus Ennis
Downloads	Molfile

Formula	C39H68N7O18P3S
Net Charge	0
Average Mass	1047.993
Monoisotopic Mass	1047.35544
SMILES	CCCCCCCCCCCCCCCC(=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
InChI	InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-26,28,32-34,38,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t28-,32-,33-,34+,38-/m1/s1
InChIKey	LGOGWHDPDVAUNY-LFZQUHGESA-N

Species of Metabolite	Component	Source	Comments
Escherichia coli (ncbitaxon:562)	-	PubMed (21988831)
Homo sapiens (ncbitaxon:9606)	-	DOI (10.1038/nbt.2488)
Mus musculus (ncbitaxon:10090)	-	PubMed (19425150)	Source: BioModels - MODEL1507180067
Saccharomyces cerevisiae (ncbitaxon:4932)	-	PubMed (24678285)	Source: yeast.sf.net

Roles Classification

acyl donor Any donor that can transfer acyl groups between molecular entities.

Escherichia coli metabolite Any bacterial metabolite produced during a metabolic reaction in Escherichia coli.

mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).

Saccharomyces cerevisiae metabolite Any fungal metabolite produced during a metabolic reaction in Baker's yeast (Saccharomyces cerevisiae ).

human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).

ChEBI Ontology

Outgoing Relation(s)
	3-oxooctadecanoyl-CoA (CHEBI:50571) has functional parent 3-oxooctadecanoic acid (CHEBI:50576)
	3-oxooctadecanoyl-CoA (CHEBI:50571) has functional parent coenzyme A (CHEBI:15346)
	3-oxooctadecanoyl-CoA (CHEBI:50571) has role Escherichia coli metabolite (CHEBI:76971)
	3-oxooctadecanoyl-CoA (CHEBI:50571) has role Saccharomyces cerevisiae metabolite (CHEBI:75772)
	3-oxooctadecanoyl-CoA (CHEBI:50571) has role human metabolite (CHEBI:77746)
	3-oxooctadecanoyl-CoA (CHEBI:50571) has role mouse metabolite (CHEBI:75771)
	3-oxooctadecanoyl-CoA (CHEBI:50571) is a long-chain 3-oxo-fatty acyl-CoA (CHEBI:137599)
	3-oxooctadecanoyl-CoA (CHEBI:50571) is conjugate acid of 3-oxooctadecanoyl-CoA(4−) (CHEBI:71407)
Incoming Relation(s)
Incoming Relation(s)	3-oxooctadecanoyl-CoA(4−) (CHEBI:71407) is conjugate base of 3-oxooctadecanoyl-CoA (CHEBI:50571)

IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxooctadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}

Citations