(Z)-2,3-dehydroadipyl-CoA(5-) (CHEBI:67261)

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CHEBI:67261 - (Z)-2,3-dehydroadipyl-CoA(5−)

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ChEBI ID	CHEBI:67261
ChEBI Name	(Z)-2,3-dehydroadipyl-CoA(5−)
Stars
ASCII Name	(Z)-2,3-dehydroadipyl-CoA(5-)
Definition	An acyl-CoA oxoanion arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 2,3-dehydroadipyl-CoA.
Last Modified	8 October 2021
Submitter	KAX
Downloads	Molfile

Formula	C27H37N7O19P3S
Net Charge	-5
Average Mass	888.612
Monoisotopic Mass	888.11052
SMILES	CC(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-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C\CCC(=O)[O-]
InChI	InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/b6-4-/t15-,20-,21-,22+,26-/m1/s1
InChIKey	ZFXICKRXPZTFPB-FZHFFJAKSA-I

ChEBI Ontology

Outgoing Relation(s)
	(Z)-2,3-dehydroadipyl-CoA(5−) (CHEBI:67261) is a acyl-CoA oxoanion (CHEBI:58946)
	(Z)-2,3-dehydroadipyl-CoA(5−) (CHEBI:67261) is conjugate base of (Z)-2,3-dehydroadipoyl-CoA (CHEBI:68471)
Incoming Relation(s)
	(Z)-2,3-dehydroadipoyl-CoA (CHEBI:68471) is conjugate acid of (Z)-2,3-dehydroadipyl-CoA(5−) (CHEBI:67261)

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

Synonym	Source
2,3-dehydroadipoyl-coenzyme A(5−)	ChEBI

UniProt Name	Source
(Z)-2,3-didehydroadipyl-CoA	UniProt

Manual Xrefs	Databases
CPD0-2365	MetaCyc

Citations