CHEBI:139890 - bkas#38-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#38-CoA
ChEBI ID CHEBI:139890
Definition CoA ester of bkas#38
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
Download Molfile XML SDF
Formula C48H84N7O22P3S
Net Charge 0
Average Mass 1236.204
Monoisotopic Mass 1235.46030
InChI InChI=1S/C48H84N7O22P3S/c1-31(73-47-35(58)26-34(57)32(2)74-47)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-33(56)25-38(60)81-24-23-50-37(59)21-22-51-45(63)42(62)48(3,4)28-72-80(69,70)77-79(67,68)71-27-36-41(76-78(64,65)66)40(61)46(75-36)55-30-54-39-43(49)52-29-53-44(39)55/h29-32,34-36,40-42,46-47,57-58,61-62H,5-28H2,1-4H3,(H,50,59)(H,51,63)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t31-,32+,34-,35-,36-,40-,41-,42+,46-,47-/m1/s1
InChIKey QUCOELVSMKTXLR-XQZQJGDVSA-N
SMILES C[C@H](CCCCCCCCCCCCCCCCC(=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#38-CoA (CHEBI:139890) is a organic molecular entity (CHEBI:50860)