3-hydroxyoctadecanoyl-CoA (CHEBI:50583)

CHEBI:50583 - 3-hydroxyoctadecanoyl-CoA

ChEBI ID	CHEBI:50583
ChEBI Name	3-hydroxyoctadecanoyl-CoA
Stars
Definition	A 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyoctadecanoic acid.
Last Modified	27 January 2016
Submitter	Marcus Ennis
Downloads	Molfile

Formula	C39H70N7O18P3S
Net Charge	0
Average Mass	1050.009
Monoisotopic Mass	1049.37109
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/C39H70N7O18P3S/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/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t27?,28-,32-,33-,34+,38-/m1/s1
InChIKey	WZMAIEGYXCOYSH-FWBOWLIOSA-N

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

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.

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

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 ).

ChEBI Ontology

Outgoing Relation(s)
	3-hydroxyoctadecanoyl-CoA (CHEBI:50583) has functional parent 3-hydroxyoctadecanoic acid (CHEBI:50578)
	3-hydroxyoctadecanoyl-CoA (CHEBI:50583) has role Escherichia coli metabolite (CHEBI:76971)
	3-hydroxyoctadecanoyl-CoA (CHEBI:50583) has role Saccharomyces cerevisiae metabolite (CHEBI:75772)
	3-hydroxyoctadecanoyl-CoA (CHEBI:50583) has role human metabolite (CHEBI:77746)
	3-hydroxyoctadecanoyl-CoA (CHEBI:50583) has role mouse metabolite (CHEBI:75771)
	3-hydroxyoctadecanoyl-CoA (CHEBI:50583) is a 11,12-saturated fatty acyl-CoA (CHEBI:85348)
	3-hydroxyoctadecanoyl-CoA (CHEBI:50583) is a 3-hydroxy fatty acyl-CoA (CHEBI:20060)
	3-hydroxyoctadecanoyl-CoA (CHEBI:50583) is a long-chain fatty acyl-CoA (CHEBI:33184)
	3-hydroxyoctadecanoyl-CoA (CHEBI:50583) is conjugate acid of 3-hydroxyoctadecanoyl-CoA(4−) (CHEBI:71408)
Incoming Relation(s)
	(S)-3-hydroxyoctadecanoyl-CoA (CHEBI:50577) is a 3-hydroxyoctadecanoyl-CoA (CHEBI:50583)
	3-hydroxyoctadecanoyl-CoA(4−) (CHEBI:71408) is conjugate base of 3-hydroxyoctadecanoyl-CoA (CHEBI:50583)

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

Synonyms	Source
3-Hydroxystearoyl-CoA	KEGG COMPOUND
beta-Hydroxystearoyl-CoA	KEGG COMPOUND
3-Hydroxyoctadecanoyl-coenzyme A	ChemIDplus
beta-Hydroxystearyl-coa	ChemIDplus
3-hydroxystearoyl-coenzyme A	ChEBI

Manual Xrefs	Databases
C16217	KEGG COMPOUND
HMDB0012715	HMDB

Registry Numbers	Sources
CAS:42578-91-6	KEGG COMPOUND
CAS:42578-91-6	ChemIDplus