Structure Database (LMSD)

Systematic Name
6,8-Dimethoxy-2,3-trans-2-(4-hydroxy-2,3-dimethoxyphenyl)-9-(5-hydroxy-2-methoxyphenyl)-3-hydroxymethyl-2,3-dihydro-7H-1,4-dioxono[2,3-h]chromene-7-one
Synonyms
LM ID
LMPK12113066
Formula
C29H28O12
Exact Mass
Calculate m/z
568.15808
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
DVLWVYIZRZIYQB-REWPJTCUSA-N
InChi (Click to copy)
InChI=1S/C29H28O12/c1-34-17-9-6-13(31)10-15(17)25-29(38-5)22(33)21-18(35-2)11-19-27(28(21)41-25)40-23(20(12-30)39-19)14-7-8-16(32)26(37-4)24(14)36-3/h6-11,20,23,30-32H,12H2,1-5H3/t20-,23-/m0/s1
SMILES (Click to copy)
C12O[C@@H](CO)[C@H](C3C=CC(O)=C(OC)C=3OC)OC=1C1OC(C3C(OC)=CC=C(O)C=3)=C(OC)C(=O)C=1C(OC)=C2

Other Databases

CHEBI ID
187743
METABOLOMICS ID
FL5FF8NN0001
PubChem CID
44259902

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 4
Rotatable Bonds 8
Van der Waals Molecular Volume 481.30
Topological Polar Surface Area 159.65
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 12
logP 5.26
Molar Refractivity 146.43

Admin

Created at
-
Updated at
-