Structure Database (LMSD)

Systematic Name
2'-O-Methylphaseollidinisoflavan
Synonyms
LM ID
LMPK12080007
Formula
C21H24O4
Exact Mass
Calculate m/z
340.16746
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)
ZEJRFMCOSHZBRD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H24O4/c1-13(2)4-7-18-19(23)9-8-17(21(18)24-3)15-10-14-5-6-16(22)11-20(14)25-12-15/h4-6,8-9,11,15,22-23H,7,10,12H2,1-3H3
SMILES (Click to copy)
C1(O)C=CC2CC(C3=CC=C(O)C(C/C=C(/C)\C)=C3OC)COC=2C=1

Other Databases

HMDB ID
HMDB0034010
CHEBI ID
175318
METABOLOMICS ID
FLIC1LNI0001
PubChem CID
44257507

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 329.66
Topological Polar Surface Area 60.99
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.62
Molar Refractivity 98.33

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Updated at
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