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CHEBI:139735 - bhas#18-CoA(4-)

Default Structure
ChEBI IDCHEBI:139735
ChEBI Namebhas#18-CoA(4-)
Stars
DefinitionConjugate base of bhas#18-CoA
SubmitterMichael Witting
DownloadsMolfile
FormulaC38H62N7O22P3S
Net Charge-4
Average Mass1093.930
Monoisotopic Mass1093.29034
SMILESC[C@H](CCCCCC[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/C38H66N7O22P3S/c1-21(63-37-25(48)16-24(47)22(2)64-37)9-7-5-6-8-10-23(46)15-28(50)71-14-13-40-27(49)11-12-41-35(53)32(52)38(3,4)18-62-70(59,60)67-69(57,58)61-17-26-31(66-68(54,55)56)30(51)36(65-26)45-20-44-29-33(39)42-19-43-34(29)45/h19-26,30-32,36-37,46-48,51-52H,5-18H2,1-4H3,(H,40,49)(H,41,53)(H,57,58)(H,59,60)(H2,39,42,43)(H2,54,55,56)/p-4/t21-,22+,23-,24-,25-,26-,30-,31-,32+,36-,37-/m1/s1
InChIKeyBCEVLFLZEOWTTI-VDJIOSEESA-J
ChEBI Ontology
Outgoing Relation(s)
bhas#18-CoA(4-) (CHEBI:139735) is a organic molecular entity (CHEBI:50860)