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CHEBI:139754 - bhas#30-CoA

Default Structure
ChEBI IDCHEBI:139754
ChEBI Namebhas#30-CoA
Stars
DefinitionCoA ester of bhas#30
SubmitterMichael Witting
DownloadsMolfile
FormulaC44H78N7O22P3S
Net Charge0
Average Mass1182.124
Monoisotopic Mass1181.41335
SMILESC[C@H](CCCCCCCCCCCC[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/C44H78N7O22P3S/c1-27(69-43-31(54)22-30(53)28(2)70-43)15-13-11-9-7-5-6-8-10-12-14-16-29(52)21-34(56)77-20-19-46-33(55)17-18-47-41(59)38(58)44(3,4)24-68-76(65,66)73-75(63,64)67-23-32-37(72-74(60,61)62)36(57)42(71-32)51-26-50-35-39(45)48-25-49-40(35)51/h25-32,36-38,42-43,52-54,57-58H,5-24H2,1-4H3,(H,46,55)(H,47,59)(H,63,64)(H,65,66)(H2,45,48,49)(H2,60,61,62)/t27-,28+,29-,30-,31-,32-,36-,37-,38+,42-,43-/m1/s1
InChIKeyWQGYPMZVURQWPT-HNRDPMOBSA-N
ChEBI Ontology
Outgoing Relation(s)
bhas#30-CoA (CHEBI:139754) is a organic molecular entity (CHEBI:50860)