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CHEBI:139786 - bhos#16-CoA

Default Structure
ChEBI IDCHEBI:139786
ChEBI Namebhos#16-CoA
Stars
DefinitionCoA ester of bhos#16
SubmitterMichael Witting
DownloadsMolfile
FormulaC37H64N7O22P3S
Net Charge0
Average Mass1083.935
Monoisotopic Mass1083.30380
SMILESC[C@@H]1O[C@@H](OCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)[C@H](O)C[C@H]1O
InChIInChI=1S/C37H64N7O22P3S/c1-21-23(46)16-24(47)36(63-21)60-13-8-6-4-5-7-9-22(45)15-27(49)70-14-12-39-26(48)10-11-40-34(52)31(51)37(2,3)18-62-69(58,59)66-68(56,57)61-17-25-30(65-67(53,54)55)29(50)35(64-25)44-20-43-28-32(38)41-19-42-33(28)44/h19-25,29-31,35-36,45-47,50-51H,4-18H2,1-3H3,(H,39,48)(H,40,52)(H,56,57)(H,58,59)(H2,38,41,42)(H2,53,54,55)/t21-,22+,23+,24+,25+,29+,30+,31-,35+,36+/m0/s1
InChIKeyKZRCZSLTCSMCOR-ISABJCDJSA-N
ChEBI Ontology
Outgoing Relation(s)
bhos#16-CoA (CHEBI:139786) is a organic molecular entity (CHEBI:50860)