Structure Database (LMSD)

Systematic Name
7,8,4'-Trihydroxy-3',5'-dimethoxyflavanone 4'-O-glucoside
Synonyms
LM ID
LMPK12140098
Formula
C23H26O12
Exact Mass
Calculate m/z
494.14243
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
PZCWNNWPQYVBEG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H26O12/c1-31-14-5-9(13-7-12(26)10-3-4-11(25)17(27)21(10)33-13)6-15(32-2)22(14)35-23-20(30)19(29)18(28)16(8-24)34-23/h3-6,13,16,18-20,23-25,27-30H,7-8H2,1-2H3
SMILES (Click to copy)
C1C(O)=C(O)C2OC(C3C=C(OC)C(OC4OC(CO)C(O)C(O)C4O)=C(OC)C=3)CC(=O)C=2C=1

Other Databases

CHEBI ID
140129
METABOLOMICS ID
FL2F3GGS0001
PubChem CID
42607837

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 422.22
Topological Polar Surface Area 188.74
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 1.72
Molar Refractivity 119.08

Admin

Created at
-
Updated at
-