3-oxolauroyl-CoA (CHEBI:27868)

CHEBI:27868 - 3-oxolauroyl-CoA

ChEBI ID	CHEBI:27868
ChEBI Name	3-oxolauroyl-CoA
Stars
Definition	An oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxolauroic acid.
Secondary ChEBI IDs	CHEBI:1636, CHEBI:20169
Last Modified	27 January 2016
Downloads	Molfile

Formula	C33H56N7O18P3S
Net Charge	0
Average Mass	963.831
Monoisotopic Mass	963.26154
SMILES	CCCCCCCCCC(=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/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t22-,26-,27-,28+,32-/m1/s1
InChIKey	HQANBZHVWIDNQZ-GMHMEAMDSA-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.

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

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

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

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

ChEBI Ontology

Outgoing Relation(s)
	3-oxolauroyl-CoA (CHEBI:27868) has functional parent 3-oxolauric acid (CHEBI:18037)
	3-oxolauroyl-CoA (CHEBI:27868) has functional parent lauroyl-CoA (CHEBI:15521)
	3-oxolauroyl-CoA (CHEBI:27868) has role Escherichia coli metabolite (CHEBI:76971)
	3-oxolauroyl-CoA (CHEBI:27868) has role Saccharomyces cerevisiae metabolite (CHEBI:75772)
	3-oxolauroyl-CoA (CHEBI:27868) has role human metabolite (CHEBI:77746)
	3-oxolauroyl-CoA (CHEBI:27868) has role mouse metabolite (CHEBI:75771)
	3-oxolauroyl-CoA (CHEBI:27868) is a 3-oxo-fatty acyl-CoA (CHEBI:15489)
	3-oxolauroyl-CoA (CHEBI:27868) is conjugate acid of 3-oxolauroyl-CoA(4−) (CHEBI:62615)
Incoming Relation(s)
Incoming Relation(s)	3-oxolauroyl-CoA(4−) (CHEBI:62615) is conjugate base of 3-oxolauroyl-CoA (CHEBI:27868)

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

Manual Xrefs	Databases
C05263	KEGG COMPOUND
HMDB0003937	HMDB