CHEBI:139619 - ascr#11-CoA

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name ascr#11-CoA
ChEBI ID CHEBI:139619
Definition CoA ester of ascr#11
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
Download Molfile XML SDF
Formula C31H52N7O21P3S
Net Charge 0
Average Mass 983.768
Monoisotopic Mass 983.21498
InChI InChI=1S/C31H52N7O21P3S/c1-15(55-30-18(40)10-17(39)16(2)56-30)9-21(42)63-8-7-33-20(41)5-6-34-28(45)25(44)31(3,4)12-54-62(51,52)59-61(49,50)53-11-19-24(58-60(46,47)48)23(43)29(57-19)38-14-37-22-26(32)35-13-36-27(22)38/h13-19,23-25,29-30,39-40,43-44H,5-12H2,1-4H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t15-,16+,17-,18-,19-,23-,24-,25+,29-,30-/m1/s1
InChIKey LCKLCDFFQNBIME-KORRKESGSA-N
SMILES C[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
ChEBI Ontology
Outgoing ascr#11-CoA (CHEBI:139619) is a organic molecular entity (CHEBI:50860)