EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:71460 - (E)-isopentadec-2-enoyl-CoA(4−)

ChEBI IDCHEBI:71460
ChEBI Name(E)-isopentadec-2-enoyl-CoA(4−)
Stars
ASCII Name(E)-isopentadec-2-enoyl-CoA(4-)
DefinitionA trans-2,3-didehydroacyl-CoA(4−) arising from deprotonation of the phosphate and diphosphate functions of (E)-isopentadec-2-enoyl-CoA. Major species at pH 7.3.
Last Modified8 November 2021
SubmitterAlan Bridge
DownloadsMolfile
FormulaC36H58N7O17P3S
Net Charge-4
Average Mass985.881
Monoisotopic Mass985.28447
SMILESCC(C)CCCCCCCCC/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-]
InChIInChI=1S/C36H62N7O17P3S/c1-24(2)14-12-10-8-6-5-7-9-11-13-15-27(45)64-19-18-38-26(44)16-17-39-34(48)31(47)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-30(59-61(49,50)51)29(46)35(58-25)43-23-42-28-32(37)40-22-41-33(28)43/h13,15,22-25,29-31,35,46-47H,5-12,14,16-21H2,1-4H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-4/b15-13+/t25-,29-,30-,31+,35-/m1/s1
InChIKeyBRWSZHQQYCLCAA-LJMZAVAKSA-J
ChEBI Ontology
Outgoing Relation(s)
(E)-isopentadec-2-enoyl-CoA(4−) (CHEBI:71460) is a 2,3-trans-enoyl CoA(4−) (CHEBI:58856)
(E)-isopentadec-2-enoyl-CoA(4−) (CHEBI:71460) is a methyl-branched fatty acyl-CoA(4−) (CHEBI:183508)
(E)-isopentadec-2-enoyl-CoA(4−) (CHEBI:71460) is conjugate base of (E)-isopentadec-2-enoyl-CoA (CHEBI:71544)
Incoming Relation(s)
(E)-isopentadec-2-enoyl-CoA (CHEBI:71544) is conjugate acid of (E)-isopentadec-2-enoyl-CoA(4−) (CHEBI:71460)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-13-methyltetradec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}
Synonyms  Source
(E)-13-methyltetradec-2-enoyl-CoA(4−)ChEBI
(E)-isopentadec-2-enoyl-coenzyme A(4−)ChEBI
(E)-13-methyltetradec-2-enoyl-coenzyme A(4−)ChEBI
UniProt Name  Source
(2E)-13-methyltetradecenoyl-CoAUniProt