Structure Database (LMSD)

Common Name
Demethylvestitol
Systematic Name
7,2',4'-Trihydroxyisoflavan
Synonyms
LM ID
LMPK12080027
Formula
C15H14O4
Exact Mass
Calculate m/z
258.08921
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)
CJZBXHPHEBCWLV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H14O4/c16-11-3-4-13(14(18)6-11)10-5-9-1-2-12(17)7-15(9)19-8-10/h1-4,6-7,10,16-18H,5,8H2
SMILES (Click to copy)
C1(O)C=CC2CC(C3C=CC(O)=CC=3O)COC=2C=1

Other Databases

HMDB ID
HMDB0033986
CHEBI ID
174377
METABOLOMICS ID
FLIC1LNS0004
PubChem CID
585939

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 3
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 228.50
Topological Polar Surface Area 71.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 2.81
Molar Refractivity 70.31

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Updated at
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