Structure Database (LMSD)

Common Name
Haginin B
Systematic Name
7,4'-Dihydroxy-2'-methoxyisoflavene
Synonyms
LM ID
LMPK12080063
Formula
C16H14O4
Exact Mass
Calculate m/z
270.08921
Status
Curated
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)
RMENXIMFGIVCHR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H14O4/c1-19-16-8-13(18)4-5-14(16)11-6-10-2-3-12(17)7-15(10)20-9-11/h2-8,17-18H,9H2,1H3
SMILES (Click to copy)
C1(O)C=CC2C=C(C3=CC=C(O)C=C3OC)COC=2C=1

Other Databases

METABOLOMICS ID
FLICWXNS0002
PubChem CID
14077816

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 243.16
Topological Polar Surface Area 60.99
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.32
Molar Refractivity 76.62

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Updated at
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