EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:176259 - Coagulin R 3-glucoside

ChEBI IDCHEBI:176259
ChEBI NameCoagulin R 3-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H48O11
Net Charge0
Average Mass632.747
Monoisotopic Mass632.31966
SMILESCC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O)C(O)C4O)CC(=O)C32C)C1
InChIInChI=1S/C34H48O11/c1-16-12-24(44-28(40)17(16)2)32(5)34(41)11-10-33(45-32)21-7-6-18-13-19(42-29-27(39)26(38)25(37)22(15-35)43-29)14-23(36)31(18,4)20(21)8-9-30(33,34)3/h6,19-22,24-27,29,35,37-39,41H,7-15H2,1-5H3
InChIKeyBVSRDECOTMKNFS-UHFFFAOYSA-N
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
Coagulin R 3-glucoside (CHEBI:176259) is a glycoside (CHEBI:24400)
Coagulin R 3-glucoside (CHEBI:176259) is a withanolide (CHEBI:74716)
IUPAC Name 
16-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-15-hydroxy-10,14,16-trimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadec-4-en-9-one
Manual XrefsDatabases
HMDB0033207HMDB