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CHEBI:139766 - bhas#38-CoA

Default Structure
ChEBI IDCHEBI:139766
ChEBI Namebhas#38-CoA
Stars
DefinitionCoA ester of bhas#38
SubmitterMichael Witting
DownloadsMolfile
FormulaC48H86N7O22P3S
Net Charge0
Average Mass1238.232
Monoisotopic Mass1237.47595
SMILESC[C@H](CCCCCCCCCCCCCCCC[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/C48H86N7O22P3S/c1-31(73-47-35(58)26-34(57)32(2)74-47)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-33(56)25-38(60)81-24-23-50-37(59)21-22-51-45(63)42(62)48(3,4)28-72-80(69,70)77-79(67,68)71-27-36-41(76-78(64,65)66)40(61)46(75-36)55-30-54-39-43(49)52-29-53-44(39)55/h29-36,40-42,46-47,56-58,61-62H,5-28H2,1-4H3,(H,50,59)(H,51,63)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t31-,32+,33-,34-,35-,36-,40-,41-,42+,46-,47-/m1/s1
InChIKeyKHCHEDULCUNUSD-RFKNJEBASA-N
ChEBI Ontology
Outgoing Relation(s)
bhas#38-CoA (CHEBI:139766) is a organic molecular entity (CHEBI:50860)