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CHEBI:72006 - (E)-isoheptadec-2-enoyl-CoA

ChEBI IDCHEBI:72006
ChEBI Name(E)-isoheptadec-2-enoyl-CoA
Stars
ASCII Name(E)-isoheptadec-2-enoyl-CoA
DefinitionA methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-isoheptadec-2-enoic acid.
Last Modified5 February 2018
SubmitterSteve
DownloadsMolfile
FormulaC38H66N7O17P3S
Net Charge0
Average Mass1017.967
Monoisotopic Mass1017.34487
SMILESCC(C)CCCCCCCCCCC/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/C38H66N7O17P3S/c1-26(2)16-14-12-10-8-6-5-7-9-11-13-15-17-29(47)66-21-20-40-28(46)18-19-41-36(50)33(49)38(3,4)23-59-65(56,57)62-64(54,55)58-22-27-32(61-63(51,52)53)31(48)37(60-27)45-25-44-30-34(39)42-24-43-35(30)45/h15,17,24-27,31-33,37,48-49H,5-14,16,18-23H2,1-4H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/b17-15+/t27-,31-,32-,33+,37-/m1/s1
InChIKeyVBRJJZPJXKSQLS-ISKWTRNVSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
(E)-isoheptadec-2-enoyl-CoA (CHEBI:72006) is a trans-2-enoyl-CoA (CHEBI:50998)
(E)-isoheptadec-2-enoyl-CoA (CHEBI:72006) is a 11,12-saturated fatty acyl-CoA (CHEBI:85348)
(E)-isoheptadec-2-enoyl-CoA (CHEBI:72006) is a long-chain fatty acyl-CoA (CHEBI:33184)
(E)-isoheptadec-2-enoyl-CoA (CHEBI:72006) is a methyl-branched fatty acyl-CoA (CHEBI:25271)
(E)-isoheptadec-2-enoyl-CoA (CHEBI:72006) is a monounsaturated fatty acyl-CoA (CHEBI:139575)
(E)-isoheptadec-2-enoyl-CoA (CHEBI:72006) is conjugate acid of (E)-isoheptadec-2-enoyl-CoA(4−) (CHEBI:71462)
Incoming Relation(s)
(E)-isoheptadec-2-enoyl-CoA(4−) (CHEBI:71462) is conjugate base of (E)-isoheptadec-2-enoyl-CoA (CHEBI:72006)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-15-methylhexadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
(E)-isoheptadec-2-enoyl-coenzyme AChEBI
(E)-15-methylhexadec-2-enoyl-coenzyme AChEBI
(E)-15-methylhexadec-2-enoyl-CoAChEBI