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CHEBI:139685 - ascr#32-CoA

Default Structure
ChEBI IDCHEBI:139685
ChEBI Nameascr#32-CoA
Stars
DefinitionCoA ester of ascr#32
SubmitterMichael Witting
DownloadsMolfile
FormulaC45H80N7O21P3S
Net Charge0
Average Mass1180.152
Monoisotopic Mass1179.43408
SMILESC[C@H](CCCCCCCCCCCCCCCC(=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/C45H80N7O21P3S/c1-29(69-44-32(54)24-31(53)30(2)70-44)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-35(56)77-23-22-47-34(55)20-21-48-42(59)39(58)45(3,4)26-68-76(65,66)73-75(63,64)67-25-33-38(72-74(60,61)62)37(57)43(71-33)52-28-51-36-40(46)49-27-50-41(36)52/h27-33,37-39,43-44,53-54,57-58H,5-26H2,1-4H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t29-,30+,31-,32-,33-,37-,38-,39+,43-,44-/m1/s1
InChIKeyLEXUARBYNCJZRF-UYLIICFWSA-N
ChEBI Ontology
Outgoing Relation(s)
ascr#32-CoA (CHEBI:139685) is a organic molecular entity (CHEBI:50860)