Structure Database (LMSD)

Common Name
Lotisoflavan
Systematic Name
2',4'-Dihydroxy-5,7-dimethoxyisoflavan
Synonyms
LM ID
LMPK12080048
Formula
C17H18O5
Exact Mass
Calculate m/z
302.115425
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)
ITRZCICEVGLQFO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H18O5/c1-20-12-7-16(21-2)14-5-10(9-22-17(14)8-12)13-4-3-11(18)6-15(13)19/h3-4,6-8,10,18-19H,5,9H2,1-2H3
SMILES (Click to copy)
C1(OC)=CC2OCC(C3=CC=C(O)C=C3O)CC=2C(OC)=C1

Other Databases

KEGG ID
C10495
CHEBI ID
6543
METABOLOMICS ID
FLICALNS0001
PubChem CID
442805

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 271.89
Topological Polar Surface Area 70.22
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.12
Molar Refractivity 81.75

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Updated at
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