CHEBI:139831 - bkas#10-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#10-CoA
ChEBI ID CHEBI:139831
Definition CoA ester of bkas#10
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
Download Molfile XML SDF
Formula C36H60N7O22P3S
Net Charge 0
Average Mass 1067.884
Monoisotopic Mass 1067.27250
InChI InChI=1S/C36H60N7O22P3S/c1-19(61-35-23(46)14-22(45)20(2)62-35)7-5-6-8-21(44)13-26(48)69-12-11-38-25(47)9-10-39-33(51)30(50)36(3,4)16-60-68(57,58)65-67(55,56)59-15-24-29(64-66(52,53)54)28(49)34(63-24)43-18-42-27-31(37)40-17-41-32(27)43/h17-20,22-24,28-30,34-35,45-46,49-50H,5-16H2,1-4H3,(H,38,47)(H,39,51)(H,55,56)(H,57,58)(H2,37,40,41)(H2,52,53,54)/t19-,20+,22-,23-,24-,28-,29-,30+,34-,35-/m1/s1
InChIKey DHQBQECJOOZVTJ-KPPZHRRPSA-N
SMILES C[C@H](CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
ChEBI Ontology
Outgoing bkas#10-CoA (CHEBI:139831) is a organic molecular entity (CHEBI:50860)