Structure Database (LMSD)

Common Name
Isoduartin
Systematic Name
(+-)-7,2'-Dihydroxy-8,3',4'-trimethoxyisoflavan
Synonyms
LM ID
LMPK12080041
Formula
C18H20O6
Exact Mass
Calculate m/z
332.12599
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavans [PK1208]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
BHZCUYWXAHPWFV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H20O6/c1-21-14-7-5-12(15(20)18(14)23-3)11-8-10-4-6-13(19)17(22-2)16(10)24-9-11/h4-7,11,19-20H,8-9H2,1-3H3
SMILES (Click to copy)
C1(O)=C(OC)C2OCC(C3C(O)=C(OC)C(OC)=CC=3)CC=2C=C1

Other Databases

METABOLOMICS ID
FLIC3LNS0003
PubChem CID
10065329

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 297.98
Topological Polar Surface Area 79.45
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 3.13
Molar Refractivity 88.30

Admin

Created at
-
Updated at
-