CHEBI:139818 - bhos#36-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 bhos#36-CoA
ChEBI ID CHEBI:139818
Definition CoA ester of bhos#36
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
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Formula C47H84N7O22P3S
Net Charge 0
Average Mass 1224.193
Monoisotopic Mass 1223.46030
InChI InChI=1S/C47H84N7O22P3S/c1-31-33(56)26-34(57)46(73-31)70-23-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-32(55)25-37(59)80-24-22-49-36(58)20-21-50-44(62)41(61)47(2,3)28-72-79(68,69)76-78(66,67)71-27-35-40(75-77(63,64)65)39(60)45(74-35)54-30-53-38-42(48)51-29-52-43(38)54/h29-35,39-41,45-46,55-57,60-61H,4-28H2,1-3H3,(H,49,58)(H,50,62)(H,66,67)(H,68,69)(H2,48,51,52)(H2,63,64,65)/t31-,32+,33+,34+,35+,39+,40+,41-,45+,46+/m0/s1
InChIKey XAVBTEZEYXIWDP-STJTYPLJSA-N
SMILES C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O
ChEBI Ontology
Outgoing bhos#36-CoA (CHEBI:139818) is a organic molecular entity (CHEBI:50860)