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CHEBI:139672 - ascr#28-CoA

Default Structure
ChEBI IDCHEBI:139672
ChEBI Nameascr#28-CoA
Stars
DefinitionCoA ester of ascr#28
SubmitterMichael Witting
DownloadsMolfile
FormulaC43H76N7O21P3S
Net Charge0
Average Mass1152.098
Monoisotopic Mass1151.40278
SMILESCC(CCCCCCCCCCCCCC(=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)OC1OC(C)C(O)CC1O
InChIInChI=1S/C43H76N7O21P3S/c1-27(67-42-30(52)22-29(51)28(2)68-42)16-14-12-10-8-6-5-7-9-11-13-15-17-33(54)75-21-20-45-32(53)18-19-46-40(57)37(56)43(3,4)24-66-74(63,64)71-73(61,62)65-23-31-36(70-72(58,59)60)35(55)41(69-31)50-26-49-34-38(44)47-25-48-39(34)50/h25-31,35-37,41-42,51-52,55-56H,5-24H2,1-4H3,(H,45,53)(H,46,57)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/t27?,28?,29?,30?,31-,35-,36-,37+,41-,42?/m1/s1
InChIKeyRRDVQYNRPDBKQP-QAUVGVQKSA-N
ChEBI Ontology
Outgoing Relation(s)
ascr#28-CoA (CHEBI:139672) is a organic molecular entity (CHEBI:50860)