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CHEBI:139770 - bhas#9-CoA

Default Structure
ChEBI IDCHEBI:139770
ChEBI Namebhas#9-CoA
Stars
DefinitionCoA ester of bhas#9
SubmitterMichael Witting
DownloadsMolfile
FormulaC32H54N7O22P3S
Net Charge0
Average Mass1013.800
Monoisotopic Mass1013.22555
SMILESC[C@@H]1O[C@@H](O[C@H](C)[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)[C@H](O)C[C@H]1O
InChIInChI=1S/C32H54N7O22P3S/c1-15-17(40)9-19(42)31(57-15)58-16(2)18(41)10-22(44)65-8-7-34-21(43)5-6-35-29(47)26(46)32(3,4)12-56-64(53,54)61-63(51,52)55-11-20-25(60-62(48,49)50)24(45)30(59-20)39-14-38-23-27(33)36-13-37-28(23)39/h13-20,24-26,30-31,40-42,45-46H,5-12H2,1-4H3,(H,34,43)(H,35,47)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t15-,16+,17+,18-,19+,20+,24+,25+,26-,30+,31-/m0/s1
InChIKeyDBGIMOTZXDBYAM-MWLQJOIYSA-N
ChEBI Ontology
Outgoing Relation(s)
bhas#9-CoA (CHEBI:139770) is a organic molecular entity (CHEBI:50860)