Structure Database (LMSD)

Common Name
8-Demethylduartin
Systematic Name
7,8,3'-Trihydroxy-2',4'-dimethoxyisoflavan
Synonyms
LM ID
LMPK12080039
Formula
C17H18O6
Exact Mass
Calculate m/z
318.11034
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)
FKSLFBLGVHYQCL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H18O6/c1-21-13-6-4-11(17(22-2)15(13)20)10-7-9-3-5-12(18)14(19)16(9)23-8-10/h3-6,10,18-20H,7-8H2,1-2H3
SMILES (Click to copy)
C1(O)C=CC2CC(C3C=CC(OC)=C(O)C=3OC)COC=2C=1O

Other Databases

HMDB ID
HMDB0130883
METABOLOMICS ID
FLIC3LNS0001
PubChem CID
44257513

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 280.68
Topological Polar Surface Area 90.45
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 2.82
Molar Refractivity 83.41

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Updated at
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