Structure Database (LMSD)

Common Name
Duartin
Systematic Name
(3S)-7,3'-Dihydroxy-8,2',4'-trimethoxyisoflavan
Synonyms
LM ID
LMPK12080040
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/
Machaerium opacum (#450037)
Magnoliopsida (#3398)
Duartin, an isoflavan from Machaerium opacum,
Phytochemistry, 1978

String Representations

InChiKey (Click to copy)
QVVPJFBYFYYVDM-LLVKDONJSA-N
InChi (Click to copy)
InChI=1S/C18H20O6/c1-21-14-7-5-12(17(22-2)15(14)20)11-8-10-4-6-13(19)18(23-3)16(10)24-9-11/h4-7,11,19-20H,8-9H2,1-3H3/t11-/m1/s1
SMILES (Click to copy)
C1(O)C=CC2C[C@@H](C3C=CC(OC)=C(O)C=3OC)COC=2C=1OC

Other Databases

CHEBI ID
107650
METABOLOMICS ID
FLIC3LNS0002
PubChem CID
6710727

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
10th Feb 2026