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CHEBI:139720 - bhas#10-CoA

Default Structure
ChEBI IDCHEBI:139720
ChEBI Namebhas#10-CoA
Stars
DefinitionCoA ester of bhas#10
SubmitterMichael Witting
DownloadsMolfile
FormulaC36H62N7O22P3S
Net Charge0
Average Mass1069.908
Monoisotopic Mass1069.28815
SMILESC[C@H](CCCC[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/C36H62N7O22P3S/c1-19(61-35-23(46)14-22(45)20(2)62-35)7-5-6-8-21(44)13-26(48)69-12-11-38-25(47)9-10-39-33(51)30(50)36(3,4)16-60-68(57,58)65-67(55,56)59-15-24-29(64-66(52,53)54)28(49)34(63-24)43-18-42-27-31(37)40-17-41-32(27)43/h17-24,28-30,34-35,44-46,49-50H,5-16H2,1-4H3,(H,38,47)(H,39,51)(H,55,56)(H,57,58)(H2,37,40,41)(H2,52,53,54)/t19-,20+,21-,22-,23-,24-,28-,29-,30+,34-,35-/m1/s1
InChIKeyABHJRUGLNZRBIH-SLNSTPALSA-N
ChEBI Ontology
Outgoing Relation(s)
bhas#10-CoA (CHEBI:139720) is a organic molecular entity (CHEBI:50860)