Structure Database (LMSD)

Common Name
2'-O-Methylsepiol
Systematic Name
7,3'-Dihydroxy-2',4'-dimethoxyisoflavene
Synonyms
LM ID
LMPK12080066
Formula
C17H16O5
Exact Mass
Calculate m/z
300.099775
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)
PYXRJDSEUPSUBK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H16O5/c1-20-14-6-5-13(17(21-2)16(14)19)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-8,18-19H,9H2,1-2H3
SMILES (Click to copy)
C1(O)C=CC2C=C(C3=CC=C(OC)C(O)=C3OC)COC=2C=1

Other Databases

METABOLOMICS ID
FLICWXNS0005
PubChem CID
44257526

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 269.25
Topological Polar Surface Area 70.22
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.33
Molar Refractivity 83.17

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