trans-3-hexenoyl-CoA (CHEBI:85442)

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CHEBI:85442 - trans-3-hexenoyl-CoA

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ChEBI ID	CHEBI:85442
ChEBI Name	trans-3-hexenoyl-CoA
Stars
ASCII Name	trans-3-hexenoyl-CoA
Definition	A trans-3-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-3-hexenoic acid.
Last Modified	5 February 2018
Submitter	Steve
Downloads	Molfile

Formula	C27H44N7O17P3S
Net Charge	0
Average Mass	863.670
Monoisotopic Mass	863.17272
SMILES	CC/C=C/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/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h5-6,14-16,20-22,26,37-38H,4,7-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/b6-5+/t16-,20-,21-,22+,26-/m1/s1
InChIKey	SKDDJNFRAZIJIG-SYLRIUJSSA-N

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	trans-3-hexenoyl-CoA (CHEBI:85442) has functional parent trans-hex-3-enoic acid (CHEBI:49285)
	trans-3-hexenoyl-CoA (CHEBI:85442) is a trans-3-enoyl-CoA (CHEBI:27700)
	trans-3-hexenoyl-CoA (CHEBI:85442) is a medium-chain fatty acyl-CoA (CHEBI:61907)
	trans-3-hexenoyl-CoA (CHEBI:85442) is a monounsaturated fatty acyl-CoA (CHEBI:139575)
	trans-3-hexenoyl-CoA (CHEBI:85442) is conjugate acid of trans-3-hexenoyl-CoA(4−) (CHEBI:84790)
Incoming Relation(s)
Incoming Relation(s)	trans-3-hexenoyl-CoA(4−) (CHEBI:84790) is conjugate base of trans-3-hexenoyl-CoA (CHEBI:85442)

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

Synonyms	Source
(3E)-hexenoyl-coenzyme A	ChEBI
(3E)-hexenoyl-CoA	ChEBI
trans-3-hexenoyl-coenzyme A	ChEBI
3trans-hexenoyl-coenzyme A	ChEBI
3trans-hexenoyl-CoA	ChEBI

Manual Xrefs	Databases
HMDB0006522	HMDB

Registry Numbers	Sources
Reaxys:78288	Reaxys