Structure Database (LMSD)

Common Name
2'-O-Methylphaseollinisoflavan
Systematic Name
Synonyms
LM ID
LMPK12080015
Formula
C21H22O4
Exact Mass
Calculate m/z
338.15181
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)
CSEWDTXNCZLZIW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H22O4/c1-21(2)9-8-17-18(25-21)7-6-16(20(17)23-3)14-10-13-4-5-15(22)11-19(13)24-12-14/h4-9,11,14,22H,10,12H2,1-3H3
SMILES (Click to copy)
C1(O)C=CC2CC(C3C=CC4OC(C)(C)C=CC=4C=3OC)COC=2C=1

Other Databases

METABOLOMICS ID
FLIC1LNP0004
PubChem CID
44257509

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 317.30
Topological Polar Surface Area 52.06
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.87
Molar Refractivity 97.78

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Updated at
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