EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:228891 - Neomangiferin

ChEBI IDCHEBI:228891
ChEBI NameNeomangiferin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H28O16
Net Charge0
Average Mass584.483
Monoisotopic Mass584.13773
SMILES[H][C@@]1(c2c(O)cc3oc4cc(O)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4c(=O)c3c2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H28O16/c26-4-12-17(31)20(34)22(36)24(39-12)14-8(29)3-11-15(19(14)33)16(30)6-1-10(7(28)2-9(6)38-11)40-25-23(37)21(35)18(32)13(5-27)41-25/h1-3,12-13,17-18,20-29,31-37H,4-5H2/t12-,13-,17-,18-,20+,21+,22-,23-,24+,25-/m1/s1
InChIKeyVUWOVGXVRYBSGI-IRXABLMPSA-N
Species of MetaboliteComponentSourceComments
Zea mays (ncbitaxon:4577) exometabolome MetaboLights (MTBLS8903)
ChEBI Ontology
Outgoing Relation(s)
Neomangiferin (CHEBI:228891) is a xanthones (CHEBI:51149)
IUPAC Name 
1,3,6-trihydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
Manual XrefsDatabases
5293645ChemSpider