CHEBI:139715 - ascr#9-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#9-CoA
ChEBI ID CHEBI:139715
Definition CoA ester of ascr#9
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
Download Molfile XML SDF
Formula C32H54N7O21P3S
Net Charge 0
Average Mass 997.794
Monoisotopic Mass 997.23063
InChI InChI=1S/C32H54N7O21P3S/c1-16(56-31-19(41)11-18(40)17(2)57-31)5-6-22(43)64-10-9-34-21(42)7-8-35-29(46)26(45)32(3,4)13-55-63(52,53)60-62(50,51)54-12-20-25(59-61(47,48)49)24(44)30(58-20)39-15-38-23-27(33)36-14-37-28(23)39/h14-20,24-26,30-31,40-41,44-45H,5-13H2,1-4H3,(H,34,42)(H,35,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t16-,17+,18-,19-,20-,24-,25-,26+,30-,31-/m1/s1
InChIKey HVPROCKVGKTEMD-XLWBODOSSA-N
SMILES C[C@H](CCC(=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#9-CoA (CHEBI:139715) is a organic molecular entity (CHEBI:50860)