trans-2-octadecenoyl-CoA (CHEBI:50570)

CHEBI:50570 - trans-2-octadecenoyl-CoA

ChEBI ID	CHEBI:50570
ChEBI Name	trans-2-octadecenoyl-CoA
Stars
ASCII Name	trans-2-octadecenoyl-CoA
Definition	An octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-octadecenoic acid.
Last Modified	2 February 2018
Submitter	Marcus Ennis
Downloads	Molfile

Formula	C39H68N7O17P3S
Net Charge	0
Average Mass	1031.994
Monoisotopic Mass	1031.36052
SMILES	CCCCCCCCCCCCCCC/C=C/C(=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/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b19-18+/t28-,32-,33-,34+,38-/m1/s1
InChIKey	NBCCUIHOHUKBMK-ZDDAFBBHSA-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)
	trans-2-octadecenoyl-CoA (CHEBI:50570) has functional parent trans-octadec-2-enoic acid (CHEBI:50572)
	trans-2-octadecenoyl-CoA (CHEBI:50570) has role Escherichia coli metabolite (CHEBI:76971)
	trans-2-octadecenoyl-CoA (CHEBI:50570) has role Saccharomyces cerevisiae metabolite (CHEBI:75772)
	trans-2-octadecenoyl-CoA (CHEBI:50570) has role human metabolite (CHEBI:77746)
	trans-2-octadecenoyl-CoA (CHEBI:50570) has role mouse metabolite (CHEBI:75771)
	trans-2-octadecenoyl-CoA (CHEBI:50570) is a trans-2-enoyl-CoA (CHEBI:50998)
	trans-2-octadecenoyl-CoA (CHEBI:50570) is a 11,12-saturated fatty acyl-CoA (CHEBI:85348)
	trans-2-octadecenoyl-CoA (CHEBI:50570) is a octadecenoyl-CoA (CHEBI:139574)
	trans-2-octadecenoyl-CoA (CHEBI:50570) is conjugate acid of trans-2-octadecenoyl-CoA(4−) (CHEBI:71412)
Incoming Relation(s)
Incoming Relation(s)	trans-2-octadecenoyl-CoA(4−) (CHEBI:71412) is conjugate base of trans-2-octadecenoyl-CoA (CHEBI:50570)

IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-octadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}

Manual Xrefs	Databases
C16218	KEGG COMPOUND

Citations