CHEBI:27537 - trans-oct-2-enoyl-CoA

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name trans-oct-2-enoyl-CoA
ChEBI ID CHEBI:27537
ChEBI ASCII Name trans-oct-2-enoyl-CoA
Definition An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-oct-2-enoic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:27078, CHEBI:10732
Supplier Information ChemicalBook:CB8222291, eMolecules:979415, ZINC000001594238
Download Molfile XML SDF
Formula C29H48N7O17P3S
Net Charge 0
Average Mass 891.71568
Monoisotopic Mass 891.20403
InChI InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b9-8+/t18-,22-,23-,24+,28-/m1/s1
InChIKey CPSDNAXXKWVYIY-NTLMCJQISA-N
SMILES 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]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Source: BioModels - MODEL1507180067 See: PubMed
Escherichia coli (NCBI:txid562) See: PubMed
Homo sapiens (NCBI:txid9606) See: DOI
Roles Classification
Chemical Role(s): acyl donor
Any donor that can transfer acyl groups between molecular entities.
(via acyl-CoA )
Biological Role(s): Escherichia coli metabolite
Any bacterial metabolite produced during a metabolic reaction in Escherichia coli.
human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
mouse metabolite
Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing trans-oct-2-enoyl-CoA (CHEBI:27537) has functional parent coenzyme A (CHEBI:15346)
trans-oct-2-enoyl-CoA (CHEBI:27537) has role Escherichia coli metabolite (CHEBI:76971)
trans-oct-2-enoyl-CoA (CHEBI:27537) has role human metabolite (CHEBI:77746)
trans-oct-2-enoyl-CoA (CHEBI:27537) has role mouse metabolite (CHEBI:75771)
trans-oct-2-enoyl-CoA (CHEBI:27537) is a trans-2-enoyl-CoA (CHEBI:50998)
trans-oct-2-enoyl-CoA (CHEBI:27537) is a medium-chain fatty acyl-CoA (CHEBI:61907)
trans-oct-2-enoyl-CoA (CHEBI:27537) is a monounsaturated fatty acyl-CoA (CHEBI:139575)
trans-oct-2-enoyl-CoA (CHEBI:27537) is conjugate acid of trans-oct-2-enoyl-CoA(4−) (CHEBI:62242)
Incoming trans-oct-2-enoyl-CoA(4−) (CHEBI:62242) is conjugate base of trans-oct-2-enoyl-CoA (CHEBI:27537)
IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-oct-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
Synonyms Sources
(2E)-Octenoyl-CoA KEGG COMPOUND
(2E)-octenoyl-coenzyme A ChEBI
2,3-trans-octenoyl coenzyme A ChEBI
2E-octenoyl-CoA LIPID MAPS
2E-octenoyl-coenzyme A ChEBI
oct-2-trans-enoyl-CoA ChEBI
oct-trans-2-enoyl-CoA ChEBI
trans-2-octenoyl-coenzyme A ChEBI
trans-Oct-2-enoyl-CoA KEGG COMPOUND
trans-oct-2-enoyl-coenzyme A ChEBI
Manual Xrefs Databases
C05276 KEGG COMPOUND
CPD0-2108 MetaCyc
HMDB0003949 HMDB
LMFA07050024 LIPID MAPS
View more database links
Registry Number Type Source
11165742 Reaxys Registry Number Reaxys
Citation
Last Modified
05 February 2018
General Comment
2011-05-03 The main metabolite produced in medium-chain acyl-CoA dehydrogenase (EC 1.3.99.3, MCAD) deficiency. http://www.hmdb.ca/metabolites/HMDB03949.