CHEBI:139870 - bkas#28-CoA

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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#28-CoA
ChEBI ID CHEBI:139870
Definition CoA ester of bkas#28
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
Download Molfile XML SDF
Formula C43H74N7O22P3S
Net Charge 0
Average Mass 1166.070
Monoisotopic Mass 1165.38205
InChI InChI=1S/C43H74N7O22P3S/c1-26(68-42-30(53)21-29(52)27(2)69-42)14-12-10-8-6-5-7-9-11-13-15-28(51)20-33(55)76-19-18-45-32(54)16-17-46-40(58)37(57)43(3,4)23-67-75(64,65)72-74(62,63)66-22-31-36(71-73(59,60)61)35(56)41(70-31)50-25-49-34-38(44)47-24-48-39(34)50/h24-27,29-31,35-37,41-42,52-53,56-57H,5-23H2,1-4H3,(H,45,54)(H,46,58)(H,62,63)(H,64,65)(H2,44,47,48)(H2,59,60,61)/t26-,27+,29-,30-,31-,35-,36-,37+,41-,42-/m1/s1
InChIKey QFWBASFTHJWYGC-CYQGFKKRSA-N
SMILES C[C@H](CCCCCCCCCCCC(=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#28-CoA (CHEBI:139870) is a organic molecular entity (CHEBI:50860)