EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:189581 - Pinotin A

ChEBI IDCHEBI:189581
ChEBI NamePinotin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H29O14
Net Charge+1
Average Mass625.559
Monoisotopic Mass625.15518
SMILESCOc1cc(-c2oc3cc(=[OH+])cc4oc(-c5ccc(O)c(O)c5)cc(c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c43)cc(OC)c1O
InChIInChI=1S/C31H28O14/c1-40-21-6-13(7-22(41-2)25(21)36)29-30(45-31-28(39)27(38)26(37)23(11-32)44-31)15-10-18(12-3-4-16(34)17(35)5-12)42-19-8-14(33)9-20(43-29)24(15)19/h3-10,23,26-28,31-32,34-39H,11H2,1-2H3/p+1/t23-,26-,27+,28-,31+/m1/s1
InChIKeyAVTUTJYTKKMVGB-BGXVWEPQSA-O
Species of MetaboliteComponentSourceComments
Vitis vinifera (ncbitaxon:29760) Wine (NCIT:C66822) MetaboLights (MTBLS2413)
ChEBI Ontology
Outgoing Relation(s)
Pinotin A (CHEBI:189581) is a flavonoids (CHEBI:72544)
Pinotin A (CHEBI:189581) is a glycoside (CHEBI:24400)
IUPAC Name 
[7-(3,4-dihydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium