CHEBI:139815 - bhos#34-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#34-CoA
ChEBI ID CHEBI:139815
Definition CoA ester of bhos#34
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
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Formula C46H82N7O22P3S
Net Charge 0
Average Mass 1210.166
Monoisotopic Mass 1209.44465
InChI InChI=1S/C46H82N7O22P3S/c1-30-32(55)25-33(56)45(72-30)69-22-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-31(54)24-36(58)79-23-21-48-35(57)19-20-49-43(61)40(60)46(2,3)27-71-78(67,68)75-77(65,66)70-26-34-39(74-76(62,63)64)38(59)44(73-34)53-29-52-37-41(47)50-28-51-42(37)53/h28-34,38-40,44-45,54-56,59-60H,4-27H2,1-3H3,(H,48,57)(H,49,61)(H,65,66)(H,67,68)(H2,47,50,51)(H2,62,63,64)/t30-,31+,32+,33+,34+,38+,39+,40-,44+,45+/m0/s1
InChIKey ICFZJLGVPACMHD-BTTQSKRZSA-N
SMILES C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC[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#34-CoA (CHEBI:139815) is a organic molecular entity (CHEBI:50860)