CHEBI:139742 - bhas#22-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 bhas#22-CoA
ChEBI ID CHEBI:139742
Definition CoA ester of bhas#22
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
Download Molfile XML SDF
Formula C40H70N7O22P3S
Net Charge 0
Average Mass 1126.006
Monoisotopic Mass 1125.35075
InChI InChI=1S/C40H70N7O22P3S/c1-23(65-39-27(50)18-26(49)24(2)66-39)11-9-7-5-6-8-10-12-25(48)17-30(52)73-16-15-42-29(51)13-14-43-37(55)34(54)40(3,4)20-64-72(61,62)69-71(59,60)63-19-28-33(68-70(56,57)58)32(53)38(67-28)47-22-46-31-35(41)44-21-45-36(31)47/h21-28,32-34,38-39,48-50,53-54H,5-20H2,1-4H3,(H,42,51)(H,43,55)(H,59,60)(H,61,62)(H2,41,44,45)(H2,56,57,58)/t23-,24+,25-,26-,27-,28-,32-,33-,34+,38-,39-/m1/s1
InChIKey WCLZJUARWWPEGO-OMUZDNNPSA-N
SMILES C[C@H](CCCCCCCC[C@@H](O)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 bhas#22-CoA (CHEBI:139742) is a organic molecular entity (CHEBI:50860)