CHEBI:139894 - bkas#9-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 bkas#9-CoA
ChEBI ID CHEBI:139894
Definition CoA ester of bkas#9
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
Download Molfile XML SDF
Formula C32H52N7O22P3S
Net Charge 0
Average Mass 1011.778
Monoisotopic Mass 1011.20990
InChI InChI=1S/C32H52N7O22P3S/c1-15-17(40)9-19(42)31(57-15)58-16(2)18(41)10-22(44)65-8-7-34-21(43)5-6-35-29(47)26(46)32(3,4)12-56-64(53,54)61-63(51,52)55-11-20-25(60-62(48,49)50)24(45)30(59-20)39-14-38-23-27(33)36-13-37-28(23)39/h13-17,19-20,24-26,30-31,40,42,45-46H,5-12H2,1-4H3,(H,34,43)(H,35,47)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t15-,16+,17+,19+,20+,24+,25+,26-,30+,31-/m0/s1
InChIKey CVWKWHBDRBFTQA-VRBBHYMUSA-N
SMILES C[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O)C(=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
ChEBI Ontology
Outgoing bkas#9-CoA (CHEBI:139894) is a organic molecular entity (CHEBI:50860)