EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:139619 - ascr#11-CoA

Default Structure
ChEBI IDCHEBI:139619
ChEBI Nameascr#11-CoA
Stars
DefinitionCoA ester of ascr#11
SubmitterMichael Witting
DownloadsMolfile
FormulaC31H52N7O21P3S
Net Charge0
Average Mass983.774
Monoisotopic Mass983.21498
SMILESC[C@H](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)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
InChIInChI=1S/C31H52N7O21P3S/c1-15(55-30-18(40)10-17(39)16(2)56-30)9-21(42)63-8-7-33-20(41)5-6-34-28(45)25(44)31(3,4)12-54-62(51,52)59-61(49,50)53-11-19-24(58-60(46,47)48)23(43)29(57-19)38-14-37-22-26(32)35-13-36-27(22)38/h13-19,23-25,29-30,39-40,43-44H,5-12H2,1-4H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t15-,16+,17-,18-,19-,23-,24-,25+,29-,30-/m1/s1
InChIKeyLCKLCDFFQNBIME-KORRKESGSA-N
ChEBI Ontology
Outgoing Relation(s)
ascr#11-CoA (CHEBI:139619) is a organic molecular entity (CHEBI:50860)