Structure Database (LMSD)

Common Name
Lonchocarpan
Systematic Name
7,4'-Dihydroxy-2',3',6'-trimethoxyisoflavan
Synonyms
LM ID
LMPK12080035
Formula
C18H20O6
Exact Mass
Calculate m/z
332.12599
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
PBWGVJJXWOVHFM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H20O6/c1-21-15-8-13(20)17(22-2)18(23-3)16(15)11-6-10-4-5-12(19)7-14(10)24-9-11/h4-5,7-8,11,19-20H,6,9H2,1-3H3
SMILES (Click to copy)
C1(O)C=CC2CC(C3C(OC)=CC(O)=C(OC)C=3OC)COC=2C=1

Other Databases

CHEBI ID
187786
METABOLOMICS ID
FLIC1LNS0014
PubChem CID
11256023

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

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Updated at
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