(2E,9Z)-hexadecadienoyl-CoA(4-) (CHEBI:77549)

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CHEBI:77549 - (2E,9Z)-hexadecadienoyl-CoA(4−)

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ChEBI ID	CHEBI:77549
ChEBI Name	(2E,9Z)-hexadecadienoyl-CoA(4−)
Stars
ASCII Name	(2E,9Z)-hexadecadienoyl-CoA(4-)
Definition	A polyunsaturated fatty acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9Z)-hexadecadienoyl-CoA; major species at pH 7.3.
Last Modified	28 July 2021
Submitter	AnneNiknejad
Downloads	Molfile

Formula	C37H58N7O17P3S
Net Charge	-4
Average Mass	997.892
Monoisotopic Mass	997.28447
SMILES	CCCCCC/C=C\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/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,16-17,24-26,30-32,36,47-48H,4-8,11-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b10-9-,17-16+/t26-,30-,31-,32+,36-/m1/s1
InChIKey	BEQWCBBSKHMRCA-HENMZMGOSA-J

ChEBI Ontology

Outgoing Relation(s)
	(2E,9Z)-hexadecadienoyl-CoA(4−) (CHEBI:77549) is a 2,3-trans-enoyl CoA(4−) (CHEBI:58856)
	(2E,9Z)-hexadecadienoyl-CoA(4−) (CHEBI:77549) is a long-chain fatty acyl-CoA(4−) (CHEBI:83139)
	(2E,9Z)-hexadecadienoyl-CoA(4−) (CHEBI:77549) is a polyunsaturated fatty acyl-CoA(4−) (CHEBI:77330)
	(2E,9Z)-hexadecadienoyl-CoA(4−) (CHEBI:77549) is conjugate base of (2E,9Z)-hexadecadienoyl-CoA (CHEBI:78178)
Incoming Relation(s)
Incoming Relation(s)	(2E,9Z)-hexadecadienoyl-CoA (CHEBI:78178) is conjugate acid of (2E,9Z)-hexadecadienoyl-CoA(4−) (CHEBI:77549)

IUPAC Name
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,9Z)-hexadeca-2,9-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}

Synonym	Source
(2E,9Z)-hexadecadienoyl-coenzyme A(4−)	ChEBI

UniProt Name	Source
(2E,9Z)-hexadecadienoyl-CoA	UniProt

Citations