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CHEBI:139628 - ascr#14-CoA

Default Structure
ChEBI IDCHEBI:139628
ChEBI Nameascr#14-CoA
Stars
DefinitionCoA ester of ascr#14
SubmitterMichael Witting
DownloadsMolfile
FormulaC35H60N7O21P3S
Net Charge0
Average Mass1039.882
Monoisotopic Mass1039.27758
SMILESC[C@H](CCCCCC(=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/C35H60N7O21P3S/c1-19(59-34-22(44)14-21(43)20(2)60-34)8-6-5-7-9-25(46)67-13-12-37-24(45)10-11-38-32(49)29(48)35(3,4)16-58-66(55,56)63-65(53,54)57-15-23-28(62-64(50,51)52)27(47)33(61-23)42-18-41-26-30(36)39-17-40-31(26)42/h17-23,27-29,33-34,43-44,47-48H,5-16H2,1-4H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/t19-,20+,21-,22-,23-,27-,28-,29+,33-,34-/m1/s1
InChIKeyRZUKLRGQPVCBLQ-NNDSVNHDSA-N
ChEBI Ontology
Outgoing Relation(s)
ascr#14-CoA (CHEBI:139628) is a organic molecular entity (CHEBI:50860)