CHEBI:139904 - bkos#12-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#12-CoA
ChEBI ID CHEBI:139904
Definition CoA ester of bkos#12
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
Download Molfile XML SDF
Formula C33H54N7O22P3S
Net Charge 0
Average Mass 1025.804
Monoisotopic Mass 1025.22555
InChI InChI=1S/C33H54N7O22P3S/c1-17-19(42)12-20(43)32(59-17)56-9-4-5-18(41)11-23(45)66-10-8-35-22(44)6-7-36-30(48)27(47)33(2,3)14-58-65(54,55)62-64(52,53)57-13-21-26(61-63(49,50)51)25(46)31(60-21)40-16-39-24-28(34)37-15-38-29(24)40/h15-17,19-21,25-27,31-32,42-43,46-47H,4-14H2,1-3H3,(H,35,44)(H,36,48)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/t17-,19+,20+,21+,25+,26+,27-,31+,32+/m0/s1
InChIKey XEXFZJDKGHLWIB-PWGBCQQASA-N
SMILES C[C@@H]1O[C@@H](OCCCC(=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#12-CoA (CHEBI:139904) is a organic molecular entity (CHEBI:50860)