CHEBI:139958 - bkos#38-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 bkos#38-CoA
ChEBI ID CHEBI:139958
Definition CoA ester of bkos#38
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
Download Molfile XML SDF
Formula C48H84N7O22P3S
Net Charge 0
Average Mass 1236.204
Monoisotopic Mass 1235.46030
InChI InChI=1S/C48H84N7O22P3S/c1-32-34(57)27-35(58)47(74-32)71-24-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-33(56)26-38(60)81-25-23-50-37(59)21-22-51-45(63)42(62)48(2,3)29-73-80(69,70)77-79(67,68)72-28-36-41(76-78(64,65)66)40(61)46(75-36)55-31-54-39-43(49)52-30-53-44(39)55/h30-32,34-36,40-42,46-47,57-58,61-62H,4-29H2,1-3H3,(H,50,59)(H,51,63)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t32-,34+,35+,36+,40+,41+,42-,46+,47+/m0/s1
InChIKey HFVNRVKVUDIOGD-UMGNQYTGSA-N
SMILES C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCC(=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 bkos#38-CoA (CHEBI:139958) is a organic molecular entity (CHEBI:50860)