CHEBI:139938 - bkos#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 bkos#28-CoA
ChEBI ID CHEBI:139938
Definition CoA ester of bkos#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/c1-27-29(52)22-30(53)42(69-27)66-19-14-12-10-8-6-4-5-7-9-11-13-15-28(51)21-33(55)76-20-18-45-32(54)16-17-46-40(58)37(57)43(2,3)24-68-75(64,65)72-74(62,63)67-23-31-36(71-73(59,60)61)35(56)41(70-31)50-26-49-34-38(44)47-25-48-39(34)50/h25-27,29-31,35-37,41-42,52-53,56-57H,4-24H2,1-3H3,(H,45,54)(H,46,58)(H,62,63)(H,64,65)(H2,44,47,48)(H2,59,60,61)/t27-,29+,30+,31+,35+,36+,37-,41+,42+/m0/s1
InChIKey KXYKIKCZOWBPPM-WVYCKIPGSA-N
SMILES C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC(=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#28-CoA (CHEBI:139938) is a organic molecular entity (CHEBI:50860)