CHEBI:139916 - bkos#18-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#18-CoA
ChEBI ID CHEBI:139916
Definition CoA ester of bkos#18
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
Download Molfile XML SDF
Formula C38H64N7O22P3S
Net Charge 0
Average Mass 1095.937
Monoisotopic Mass 1095.30380
InChI InChI=1S/C38H64N7O22P3S/c1-22-24(47)17-25(48)37(64-22)61-14-9-7-5-4-6-8-10-23(46)16-28(50)71-15-13-40-27(49)11-12-41-35(53)32(52)38(2,3)19-63-70(59,60)67-69(57,58)62-18-26-31(66-68(54,55)56)30(51)36(65-26)45-21-44-29-33(39)42-20-43-34(29)45/h20-22,24-26,30-32,36-37,47-48,51-52H,4-19H2,1-3H3,(H,40,49)(H,41,53)(H,57,58)(H,59,60)(H2,39,42,43)(H2,54,55,56)/t22-,24+,25+,26+,30+,31+,32-,36+,37+/m0/s1
InChIKey TVTNLEOCUBDOPO-GOCJXLSSSA-N
SMILES C[C@@H]1O[C@@H](OCCCCCCCCC(=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#18-CoA (CHEBI:139916) is a organic molecular entity (CHEBI:50860)