EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:84584 - 3-oxodotriacontanoyl-CoA

ChEBI IDCHEBI:84584
ChEBI Name3-oxodotriacontanoyl-CoA
Stars
DefinitionA 3-oxo-fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxodotriacontanoic acid (3-oxolacceroic acid).
Last Modified6 February 2019
SubmitterSteve
DownloadsMolfile
FormulaC53H96N7O18P3S
Net Charge0
Average Mass1244.371
Monoisotopic Mass1243.57454
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=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/C53H96N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h39-40,42,46-48,52,64-65H,4-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/t42-,46-,47-,48+,52-/m1/s1
InChIKeyVVJMBDPTYGWBEY-YQUCNGBHSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
3-oxodotriacontanoyl-CoA (CHEBI:84584) has functional parent dotriacontanoic acid (CHEBI:76215)
3-oxodotriacontanoyl-CoA (CHEBI:84584) has role human metabolite (CHEBI:77746)
3-oxodotriacontanoyl-CoA (CHEBI:84584) is a 11,12-saturated fatty acyl-CoA (CHEBI:85348)
3-oxodotriacontanoyl-CoA (CHEBI:84584) is a 3-oxo-fatty acyl-CoA (CHEBI:15489)
3-oxodotriacontanoyl-CoA (CHEBI:84584) is a ultra-long-chain fatty acyl-CoA (CHEBI:143017)
3-oxodotriacontanoyl-CoA (CHEBI:84584) is conjugate acid of 3-oxodotriacontanoyl-CoA(4−) (CHEBI:83795)
Incoming Relation(s)
3-oxodotriacontanoyl-CoA(4−) (CHEBI:83795) is conjugate base of 3-oxodotriacontanoyl-CoA (CHEBI:84584)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxodotriacontanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}
Synonyms  Source
3-oxolacceroyl-CoAChEBI
3-ketodotriacontanoyl-coenzyme AChEBI
3-ketolacceroyl-CoAChEBI
3-ketolacceroyl-coenzyme AChEBI
3-oxodotriacontanoyl-coenzyme AChEBI
3-oxolacceroyl-coenzyme AChEBI