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CHEBI:139806 - bhos#28-CoA

Default Structure
ChEBI IDCHEBI:139806
ChEBI Namebhos#28-CoA
Stars
DefinitionCoA ester of bhos#28
SubmitterMichael Witting
DownloadsMolfile
FormulaC43H76N7O22P3S
Net Charge0
Average Mass1168.097
Monoisotopic Mass1167.39770
SMILESC[C@@H]1O[C@@H](OCCCCCCCCCCCCC[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/C43H76N7O22P3S/c1-27-29(52)22-30(53)42(69-27)66-19-14-12-10-8-6-4-5-7-9-11-13-15-28(51)21-33(55)76-20-18-45-32(54)16-17-46-40(58)37(57)43(2,3)24-68-75(64,65)72-74(62,63)67-23-31-36(71-73(59,60)61)35(56)41(70-31)50-26-49-34-38(44)47-25-48-39(34)50/h25-31,35-37,41-42,51-53,56-57H,4-24H2,1-3H3,(H,45,54)(H,46,58)(H,62,63)(H,64,65)(H2,44,47,48)(H2,59,60,61)/t27-,28+,29+,30+,31+,35+,36+,37-,41+,42+/m0/s1
InChIKeyNGTVXMSKJMSUCD-QRQHIKOXSA-N
ChEBI Ontology
Outgoing Relation(s)
bhos#28-CoA (CHEBI:139806) is a organic molecular entity (CHEBI:50860)