trans-oct-2-enoyl-CoA (CHEBI:27537)

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CHEBI:27537 - trans-oct-2-enoyl-CoA

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ChEBI ID	CHEBI:27537
ChEBI Name	trans-oct-2-enoyl-CoA
Stars
ASCII Name	trans-oct-2-enoyl-CoA
Definition	An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-oct-2-enoic acid.
Secondary ChEBI IDs	CHEBI:10732, CHEBI:27078
Last Modified	5 February 2018
Downloads	Molfile

Formula	C29H48N7O17P3S
Net Charge	0
Average Mass	891.724
Monoisotopic Mass	891.20402
SMILES	CCCCC/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/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b9-8+/t18-,22-,23-,24+,28-/m1/s1
InChIKey	CPSDNAXXKWVYIY-NTLMCJQISA-N

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

Roles Classification

Chemical Role:	acyl donor Any donor that can transfer acyl groups between molecular entities.
Biological Roles:	mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus). human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens). Escherichia coli metabolite Any bacterial metabolite produced during a metabolic reaction in Escherichia coli.

ChEBI Ontology

Outgoing Relation(s)
	trans-oct-2-enoyl-CoA (CHEBI:27537) has functional parent coenzyme A (CHEBI:15346)
	trans-oct-2-enoyl-CoA (CHEBI:27537) has role Escherichia coli metabolite (CHEBI:76971)
	trans-oct-2-enoyl-CoA (CHEBI:27537) has role human metabolite (CHEBI:77746)
	trans-oct-2-enoyl-CoA (CHEBI:27537) has role mouse metabolite (CHEBI:75771)
	trans-oct-2-enoyl-CoA (CHEBI:27537) is a trans-2-enoyl-CoA (CHEBI:50998)
	trans-oct-2-enoyl-CoA (CHEBI:27537) is a medium-chain fatty acyl-CoA (CHEBI:61907)
	trans-oct-2-enoyl-CoA (CHEBI:27537) is a monounsaturated fatty acyl-CoA (CHEBI:139575)
	trans-oct-2-enoyl-CoA (CHEBI:27537) is conjugate acid of trans-oct-2-enoyl-CoA(4−) (CHEBI:62242)
Incoming Relation(s)
Incoming Relation(s)	trans-oct-2-enoyl-CoA(4−) (CHEBI:62242) is conjugate base of trans-oct-2-enoyl-CoA (CHEBI:27537)

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

Synonyms	Source
trans-Oct-2-enoyl-CoA	KEGG COMPOUND
trans-2-octenoyl-coenzyme A	ChEBI
(2E)-Octenoyl-CoA	KEGG COMPOUND
trans-oct-2-enoyl-coenzyme A	ChEBI
(2E)-octenoyl-coenzyme A	ChEBI
oct-2-trans-enoyl-CoA	ChEBI

Manual Xrefs	Databases
C05276	KEGG COMPOUND
LMFA07050024	LIPID MAPS
CPD0-2108	MetaCyc
HMDB0003949	HMDB

Registry Numbers	Sources
Reaxys:11165742	Reaxys

Citations