Structure Database (LMSD)

Common Name
Dihydronorwogonin 7-O-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12140650
Formula
C21H20O11
Exact Mass
Calculate m/z
448.100565
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)
WBBLPINSGDOGIE-DRAXSFGVSA-N
InChi (Click to copy)
InChI=1S/C21H20O11/c22-9-6-11(8-4-2-1-3-5-8)30-18-13(9)10(23)7-12(14(18)24)31-21-17(27)15(25)16(26)19(32-21)20(28)29/h1-5,7,11,15-17,19,21,23-27H,6H2,(H,28,29)/t11?,15-,16-,17+,19-,21+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)=C(O)C2OC(C3C=CC=CC=3)CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL2FF9GS0001
PubChem CID
42608109

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 376.19
Topological Polar Surface Area 187.35
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 1.51
Molar Refractivity 106.04

Admin

Created at
-
Updated at
12th Apr 2022