Structure Database (LMSD)

O OH HO HO O
Common Name
Sepiol
Systematic Name
7,2',3'-Trihydroxy-4'-methoxyisoflavene
Synonyms
LM ID
LMPK12080064
Formula
C16H14O5
Exact Mass
Calculate m/z
286.084125
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)
XUHWJLMOAFPKEV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H14O5/c1-20-13-5-4-12(15(18)16(13)19)10-6-9-2-3-11(17)7-14(9)21-8-10/h2-7,17-19H,8H2,1H3
SMILES (Click to copy)
C1(O)C=CC2C=C(C3=CC=C(OC)C(O)=C3O)COC=2C=1

References

Taxonomy Information

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

Other Databases

CHEBI ID
178308
METABOLOMICS ID
FLICWXNS0003
PubChem CID
44257524

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 251.95
Topological Polar Surface Area 81.22
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.03
Molar Refractivity 78.29

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Updated at
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