EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:233739 - 3-Hydroxy-2,6,10-trimethyldodec-2-enedioic acid CoA

Default Structure
ChEBI IDCHEBI:233739
ChEBI Name3-Hydroxy-2,6,10-trimethyldodec-2-enedioic acid CoA
Stars
DefinitionBeta-oxidation intermediate
SubmitterJoanne
DownloadsMolfile
FormulaC36H57N7O20P3S
Net Charge-5
Average Mass1032.870
Monoisotopic Mass1032.26194
SMILESCC(CCCC(C)CC(=O)[O-])CCC(O)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/C36H62N7O20P3S/c1-20(7-6-8-21(2)15-26(46)47)9-10-23(44)22(3)35(51)67-14-13-38-25(45)11-12-39-33(50)30(49)36(4,5)17-60-66(57,58)63-65(55,56)59-16-24-29(62-64(52,53)54)28(48)34(61-24)43-19-42-27-31(37)40-18-41-32(27)43/h18-24,28-30,34,44,48-49H,6-17H2,1-5H3,(H,38,45)(H,39,50)(H,46,47)(H,55,56)(H,57,58)(H2,37,40,41)(H2,52,53,54)/p-5/t20?,21?,22?,23?,24-,28+,29-,30+,34-/m1/s1
InChIKeyXAZSMDHCPZFLCW-XZGXOHPPSA-I
ChEBI Ontology
Outgoing Relation(s)
3-Hydroxy-2,6,10-trimethyldodec-2-enedioic acid CoA (CHEBI:233739) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
12-[(2-{3-[(2R)-3-[({[({[(2R,3S,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-10-hydroxy-3,7,11-trimethyl-12-oxododecanoic acid
Citations