CHEBI:139786 - bhos#16-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#16-CoA
ChEBI ID CHEBI:139786
Definition CoA ester of bhos#16
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
Download Molfile XML SDF
Formula C37H64N7O22P3S
Net Charge 0
Average Mass 1083.927
Monoisotopic Mass 1083.30380
InChI InChI=1S/C37H64N7O22P3S/c1-21-23(46)16-24(47)36(63-21)60-13-8-6-4-5-7-9-22(45)15-27(49)70-14-12-39-26(48)10-11-40-34(52)31(51)37(2,3)18-62-69(58,59)66-68(56,57)61-17-25-30(65-67(53,54)55)29(50)35(64-25)44-20-43-28-32(38)41-19-42-33(28)44/h19-25,29-31,35-36,45-47,50-51H,4-18H2,1-3H3,(H,39,48)(H,40,52)(H,56,57)(H,58,59)(H2,38,41,42)(H2,53,54,55)/t21-,22+,23+,24+,25+,29+,30+,31-,35+,36+/m0/s1
InChIKey KZRCZSLTCSMCOR-ISABJCDJSA-N
SMILES C[C@@H]1O[C@@H](OCCCCCCC[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#16-CoA (CHEBI:139786) is a organic molecular entity (CHEBI:50860)