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CHEBI:139748 - bhas#26-CoA

Default Structure
ChEBI IDCHEBI:139748
ChEBI Namebhas#26-CoA
Stars
DefinitionCoA ester of bhas#26
SubmitterMichael Witting
DownloadsMolfile
FormulaC42H74N7O22P3S
Net Charge0
Average Mass1154.070
Monoisotopic Mass1153.38205
SMILESC[C@H](CCCCCCCCCC[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/C42H74N7O22P3S/c1-25(67-41-29(52)20-28(51)26(2)68-41)13-11-9-7-5-6-8-10-12-14-27(50)19-32(54)75-18-17-44-31(53)15-16-45-39(57)36(56)42(3,4)22-66-74(63,64)71-73(61,62)65-21-30-35(70-72(58,59)60)34(55)40(69-30)49-24-48-33-37(43)46-23-47-38(33)49/h23-30,34-36,40-41,50-52,55-56H,5-22H2,1-4H3,(H,44,53)(H,45,57)(H,61,62)(H,63,64)(H2,43,46,47)(H2,58,59,60)/t25-,26+,27-,28-,29-,30-,34-,35-,36+,40-,41-/m1/s1
InChIKeyIITVBXVYXBIMDR-PYTUUMMTSA-N
ChEBI Ontology
Outgoing Relation(s)
bhas#26-CoA (CHEBI:139748) is a organic molecular entity (CHEBI:50860)