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CHEBI:139794 - bhos#20-CoA

Default Structure
ChEBI IDCHEBI:139794
ChEBI Namebhos#20-CoA
Stars
DefinitionCoA ester of bhos#20
SubmitterMichael Witting
DownloadsMolfile
FormulaC39H68N7O22P3S
Net Charge0
Average Mass1111.989
Monoisotopic Mass1111.33510
SMILESC[C@@H]1O[C@@H](OCCCCCCCCC[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/C39H68N7O22P3S/c1-23-25(48)18-26(49)38(65-23)62-15-10-8-6-4-5-7-9-11-24(47)17-29(51)72-16-14-41-28(50)12-13-42-36(54)33(53)39(2,3)20-64-71(60,61)68-70(58,59)63-19-27-32(67-69(55,56)57)31(52)37(66-27)46-22-45-30-34(40)43-21-44-35(30)46/h21-27,31-33,37-38,47-49,52-53H,4-20H2,1-3H3,(H,41,50)(H,42,54)(H,58,59)(H,60,61)(H2,40,43,44)(H2,55,56,57)/t23-,24+,25+,26+,27+,31+,32+,33-,37+,38+/m0/s1
InChIKeyFTWDSJJYJVYKSS-NHKRLHBJSA-N
ChEBI Ontology
Outgoing Relation(s)
bhos#20-CoA (CHEBI:139794) is a organic molecular entity (CHEBI:50860)