EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:197726 - Ascosteroside

ChEBI IDCHEBI:197726
ChEBI NameAscosteroside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H58O9
Net Charge0
Average Mass646.862
Monoisotopic Mass646.40808
SMILESC=C(CC[C@H](C)[C@H]1C[C@@H](O)[C@@]2(C(=O)O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@H]2O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]2O)C(=C)[C@@H]1CC3)C(C)C
InChIInChI=1S/C37H58O9/c1-19(2)20(3)9-10-21(4)26-17-29(39)37(34(42)43)25-12-11-23-22(5)27(14-15-35(23,6)24(25)13-16-36(26,37)7)45-33-31(41)30(40)32(44-8)28(18-38)46-33/h19,21,23,26-33,38-41H,3,5,9-18H2,1-2,4,6-8H3,(H,42,43)/t21-,23-,26+,27-,28+,29+,30+,31+,32+,33-,35-,36+,37+/m0/s1
InChIKeyVWTJLWBUAZAHKW-GAWNAFKJSA-N
Species of MetaboliteComponentSourceComments
Ascotricha (ncbitaxon:79810) - PubMed (8698638)
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
Ascosteroside (CHEBI:197726) is a steroid saponin (CHEBI:61655)
IUPAC Name 
(3S,5R,10S,13R,14S,15R,17R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-15-hydroxy-10,13-dimethyl-4-methylidene-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid
Manual XrefsDatabases
78439982ChemSpider