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CHEBI:139942 - bkos#30-CoA

Default Structure
ChEBI IDCHEBI:139942
ChEBI Namebkos#30-CoA
Stars
DefinitionCoA ester of bkos#30
SubmitterMichael Witting
DownloadsMolfile
FormulaC44H76N7O22P3S
Net Charge0
Average Mass1180.108
Monoisotopic Mass1179.39770
SMILESC[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC(=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/C44H76N7O22P3S/c1-28-30(53)23-31(54)43(70-28)67-20-15-13-11-9-7-5-4-6-8-10-12-14-16-29(52)22-34(56)77-21-19-46-33(55)17-18-47-41(59)38(58)44(2,3)25-69-76(65,66)73-75(63,64)68-24-32-37(72-74(60,61)62)36(57)42(71-32)51-27-50-35-39(45)48-26-49-40(35)51/h26-28,30-32,36-38,42-43,53-54,57-58H,4-25H2,1-3H3,(H,46,55)(H,47,59)(H,63,64)(H,65,66)(H2,45,48,49)(H2,60,61,62)/t28-,30+,31+,32+,36+,37+,38-,42+,43+/m0/s1
InChIKeyDCFYDWXLOJZNMV-XVZYYBCOSA-N
ChEBI Ontology
Outgoing Relation(s)
bkos#30-CoA (CHEBI:139942) is a organic molecular entity (CHEBI:50860)