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CHEBI:139760 - bhas#34-CoA

Default Structure
ChEBI IDCHEBI:139760
ChEBI Namebhas#34-CoA
Stars
DefinitionCoA ester of bhas#34
SubmitterMichael Witting
DownloadsMolfile
FormulaC46H82N7O22P3S
Net Charge0
Average Mass1210.178
Monoisotopic Mass1209.44465
SMILESC[C@H](CCCCCCCCCCCCCC[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/C46H82N7O22P3S/c1-29(71-45-33(56)24-32(55)30(2)72-45)17-15-13-11-9-7-5-6-8-10-12-14-16-18-31(54)23-36(58)79-22-21-48-35(57)19-20-49-43(61)40(60)46(3,4)26-70-78(67,68)75-77(65,66)69-25-34-39(74-76(62,63)64)38(59)44(73-34)53-28-52-37-41(47)50-27-51-42(37)53/h27-34,38-40,44-45,54-56,59-60H,5-26H2,1-4H3,(H,48,57)(H,49,61)(H,65,66)(H,67,68)(H2,47,50,51)(H2,62,63,64)/t29-,30+,31-,32-,33-,34-,38-,39-,40+,44-,45-/m1/s1
InChIKeyWIDCLROOGINGDA-DXSSGSNISA-N
ChEBI Ontology
Outgoing Relation(s)
bhas#34-CoA (CHEBI:139760) is a organic molecular entity (CHEBI:50860)