EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:139676 - ascr#29-CoA(4-)

Default Structure
ChEBI IDCHEBI:139676
ChEBI Nameascr#29-CoA(4-)
Stars
DefinitionConjugate base of ascr#29-CoA
SubmitterMichael Witting
DownloadsMolfile
FormulaC44H72N7O21P3S
Net Charge-4
Average Mass1160.077
Monoisotopic Mass1159.37368
SMILESC[C@H](CCCCCCCCCCCC/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-])O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
InChIInChI=1S/C44H76N7O21P3S/c1-28(68-43-31(53)23-30(52)29(2)69-43)17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(55)76-22-21-46-33(54)19-20-47-41(58)38(57)44(3,4)25-67-75(64,65)72-74(62,63)66-24-32-37(71-73(59,60)61)36(56)42(70-32)51-27-50-35-39(45)48-26-49-40(35)51/h16,18,26-32,36-38,42-43,52-53,56-57H,5-15,17,19-25H2,1-4H3,(H,46,54)(H,47,58)(H,62,63)(H,64,65)(H2,45,48,49)(H2,59,60,61)/p-4/b18-16+/t28-,29+,30-,31-,32-,36-,37-,38+,42-,43-/m1/s1
InChIKeyACNHBEAUYZKWJY-OFUCUYLESA-J
ChEBI Ontology
Outgoing Relation(s)
ascr#29-CoA(4-) (CHEBI:139676) is a organic molecular entity (CHEBI:50860)