CHEBI:139679 - ascr#30-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#30-CoA
ChEBI ID CHEBI:139679
Definition CoA ester of ascr#30
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
Download Molfile XML SDF
Formula C44H78N7O21P3S
Net Charge 0
Average Mass 1166.114
Monoisotopic Mass 1165.41843
InChI InChI=1S/C44H78N7O21P3S/c1-28(68-43-31(53)23-30(52)29(2)69-43)17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(55)76-22-21-46-33(54)19-20-47-41(58)38(57)44(3,4)25-67-75(64,65)72-74(62,63)66-24-32-37(71-73(59,60)61)36(56)42(70-32)51-27-50-35-39(45)48-26-49-40(35)51/h26-32,36-38,42-43,52-53,56-57H,5-25H2,1-4H3,(H,46,54)(H,47,58)(H,62,63)(H,64,65)(H2,45,48,49)(H2,59,60,61)/t28-,29+,30-,31-,32-,36-,37-,38+,42-,43-/m1/s1
InChIKey CCLLNHFPRJSACA-PXGZYQLKSA-N
SMILES C[C@H](CCCCCCCCCCCCCCC(=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#30-CoA (CHEBI:139679) is a organic molecular entity (CHEBI:50860)