Structure Database (LMSD)

H O HO HO O
Common Name
(-)-Phaseollinisoflavan
Systematic Name
Synonyms
LM ID
LMPK12080014
Formula
C20H20O4
Exact Mass
Calculate m/z
324.13616
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavans [PK1208]

String Representations

InChiKey (Click to copy)
UUJBHSNXZMGYBT-ZDUSSCGKSA-N
InChi (Click to copy)
InChI=1S/C20H20O4/c1-20(2)8-7-16-17(24-20)6-5-15(19(16)22)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1
SMILES (Click to copy)
C1(O)C=C2OC[C@@]([H])(C3C(O)=C4C=CC(C)(C)OC4=CC=3)CC2=CC=1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

KEGG ID
C10515
CHEBI ID
109
METABOLOMICS ID
FLIC1LNP0003
PubChem CID
162412

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 300.00
Topological Polar Surface Area 63.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.57
Molar Refractivity 92.90

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Created at
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Updated at
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