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CHEBI:85880 - 2,3-dehydrobehenoyl-CoA

ChEBI IDCHEBI:85880
ChEBI Name2,3-dehydrobehenoyl-CoA
Stars
DefinitionAn unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-docosenoic acid. The product of dehydrogenation of behenoyl-CoA
Last Modified5 February 2018
SubmitterBijay
DownloadsMolfile
FormulaC43H76N7O17P3S
Net Charge0
Average Mass1088.102
Monoisotopic Mass1087.42312
SMILES[H]C(CCCCCCCCCCCCCCCCCCC)=C([H])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/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h22-23,30-32,36-38,42,53-54H,4-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/t32-,36-,37-,38+,42-/m1/s1
InChIKeyKRTIFNFQCJTGMV-GNSUAQHMSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
2,3-dehydrobehenoyl-CoA (CHEBI:85880) is a alk-2-enoyl-CoA (CHEBI:15469)
2,3-dehydrobehenoyl-CoA (CHEBI:85880) is a long-chain fatty acyl-CoA (CHEBI:33184)
2,3-dehydrobehenoyl-CoA (CHEBI:85880) is a monounsaturated fatty acyl-CoA (CHEBI:139575)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(docos-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}
Synonyms  Source
DBH-CoASUBMITTER
2,3-dehydrobehenoyl-coenzyme AChEBI
docos-2-enoyl-CoAChEBI
docos-2-enoyl-coenzyme AChEBI
2-docosenoyl-CoAChEBI
2-docosenoyl-coenzyme AChEBI