CHEBI:139669 - ascr#27-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#27-CoA
ChEBI ID CHEBI:139669
Definition CoA ester of ascr#27
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
Download Molfile XML SDF
Formula C43H74N7O21P3S
Net Charge 0
Average Mass 1150.071
Monoisotopic Mass 1149.38713
InChI InChI=1S/C43H74N7O21P3S/c1-27(67-42-30(52)22-29(51)28(2)68-42)16-14-12-10-8-6-5-7-9-11-13-15-17-33(54)75-21-20-45-32(53)18-19-46-40(57)37(56)43(3,4)24-66-74(63,64)71-73(61,62)65-23-31-36(70-72(58,59)60)35(55)41(69-31)50-26-49-34-38(44)47-25-48-39(34)50/h15,17,25-31,35-37,41-42,51-52,55-56H,5-14,16,18-24H2,1-4H3,(H,45,53)(H,46,57)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/b17-15+/t27-,28+,29-,30-,31-,35-,36-,37+,41-,42-/m1/s1
InChIKey FVMIHDGOAXLYMB-HSASIRTJSA-N
SMILES C[C@H](CCCCCCCCCCC/C=C/C(=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#27-CoA (CHEBI:139669) is a organic molecular entity (CHEBI:50860)