EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:219170 - Hirtusneanoside

ChEBI IDCHEBI:219170
ChEBI NameHirtusneanoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H46O17
Net Charge0
Average Mass798.791
Monoisotopic Mass798.27350
SMILESCOC(=O)[C@@]12C(=O)c3cc(C)c(-c4c(C)cc5c(c4O)OC4=C(O)C[C@@H](C)[C@@H](O)[C@@]4(COC4OC(C)C(O)C(O)C4O)C5=O)c(O)c3OC1=C(O)[C@H](C)[C@@H](C)[C@@H]2O
InChIInChI=1S/C40H46O17/c1-12-8-18-29(56-35-20(41)10-14(3)31(48)39(35,33(18)50)11-54-37-28(47)27(46)24(43)17(6)55-37)25(44)21(12)22-13(2)9-19-30(26(22)45)57-36-23(42)15(4)16(5)32(49)40(36,34(19)51)38(52)53-7/h8-9,14-17,24,27-28,31-32,37,41-49H,10-11H2,1-7H3/t14-,15-,16-,17?,24?,27?,28?,31-,32+,37?,39+,40+/m1/s1
InChIKeyFNZBYDYWSZYKKA-LCPKQBKDSA-N
Species of MetaboliteComponentSourceComments
Usnea hirta (ncbitaxon:192177) - PubMed (17822296)
ChEBI Ontology
Outgoing Relation(s)
Hirtusneanoside (CHEBI:219170) is a glycoside (CHEBI:24400)
Hirtusneanoside (CHEBI:219170) is a lignan (CHEBI:25036)
IUPAC Name 
methyl (6R,7R,8S,8aR)-3-[(7R,8R,8aR)-4,5,8-trihydroxy-2,7-dimethyl-9-oxo-8a-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-7,8-dihydro-6H-xanthen-3-yl]-4,5,8-trihydroxy-2,6,7-trimethyl-9-oxo-7,8-dihydro-6H-xanthene-8a-carboxylate
Manual XrefsDatabases
78445201ChemSpider