EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:139742 - bhas#22-CoA

Default Structure
ChEBI IDCHEBI:139742
ChEBI Namebhas#22-CoA
Stars
DefinitionCoA ester of bhas#22
SubmitterMichael Witting
DownloadsMolfile
FormulaC40H70N7O22P3S
Net Charge0
Average Mass1126.016
Monoisotopic Mass1125.35075
SMILESC[C@H](CCCCCCCC[C@@H](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)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
InChIInChI=1S/C40H70N7O22P3S/c1-23(65-39-27(50)18-26(49)24(2)66-39)11-9-7-5-6-8-10-12-25(48)17-30(52)73-16-15-42-29(51)13-14-43-37(55)34(54)40(3,4)20-64-72(61,62)69-71(59,60)63-19-28-33(68-70(56,57)58)32(53)38(67-28)47-22-46-31-35(41)44-21-45-36(31)47/h21-28,32-34,38-39,48-50,53-54H,5-20H2,1-4H3,(H,42,51)(H,43,55)(H,59,60)(H,61,62)(H2,41,44,45)(H2,56,57,58)/t23-,24+,25-,26-,27-,28-,32-,33-,34+,38-,39-/m1/s1
InChIKeyWCLZJUARWWPEGO-OMUZDNNPSA-N
ChEBI Ontology
Outgoing Relation(s)
bhas#22-CoA (CHEBI:139742) is a organic molecular entity (CHEBI:50860)