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CHEBI:139669 - ascr#27-CoA

Default Structure
ChEBI IDCHEBI:139669
ChEBI Nameascr#27-CoA
Stars
DefinitionCoA ester of ascr#27
SubmitterMichael Witting
DownloadsMolfile
FormulaC43H74N7O21P3S
Net Charge0
Average Mass1150.082
Monoisotopic Mass1149.38713
SMILESC[C@H](CCCCCCCCCCC/C=C/C(=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/C43H74N7O21P3S/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/h15,17,25-31,35-37,41-42,51-52,55-56H,5-14,16,18-24H2,1-4H3,(H,45,53)(H,46,57)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/b17-15+/t27-,28+,29-,30-,31-,35-,36-,37+,41-,42-/m1/s1
InChIKeyFVMIHDGOAXLYMB-HSASIRTJSA-N
ChEBI Ontology
Outgoing Relation(s)
ascr#27-CoA (CHEBI:139669) is a organic molecular entity (CHEBI:50860)