EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:233737 - 2,6,10-trimethyldodecanedioic acid coa

Default Structure
ChEBI IDCHEBI:233737
ChEBI Name2,6,10-trimethyldodecanedioic acid coa
Stars
SubmitterJoanne
DownloadsMolfile
FormulaC36H57N7O19P3S
Net Charge-5
Average Mass1016.871
Monoisotopic Mass1016.26702
SMILESCC(CCCC(C)CC(=O)[O-])CCCC(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/C36H62N7O19P3S/c1-21(8-6-10-22(2)16-26(45)46)9-7-11-23(3)35(50)66-15-14-38-25(44)12-13-39-33(49)30(48)36(4,5)18-59-65(56,57)62-64(54,55)58-17-24-29(61-63(51,52)53)28(47)34(60-24)43-20-42-27-31(37)40-19-41-32(27)43/h19-24,28-30,34,47-48H,6-18H2,1-5H3,(H,38,44)(H,39,49)(H,45,46)(H,54,55)(H,56,57)(H2,37,40,41)(H2,51,52,53)/p-5/t21?,22?,23?,24-,28+,29-,30+,34-/m1/s1
InChIKeyWHGIFGYVNVAVMP-CQLIQRBFSA-I
ChEBI Ontology
Outgoing Relation(s)
2,6,10-trimethyldodecanedioic acid coa (CHEBI:233737) 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]-3,7,11-trimethyl-12-oxododecanoic acid
Citations