Structure Database (LMSD)

O OH HO O O
Common Name
1-Methoxyficifolinol
Systematic Name
3,9-Dihydroxy-1-methoxy-2,8-diprenylpterocarpan
Synonyms
LM ID
LMPK12070096
Formula
C26H30O5
Exact Mass
Calculate m/z
422.209325
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Pterocarpans [PK1207]

String Representations

InChiKey (Click to copy)
WIEKYGJSRGBBTQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C26H30O5/c1-14(2)6-8-16-10-18-19-13-30-23-12-21(28)17(9-7-15(3)4)25(29-5)24(23)26(19)31-22(18)11-20(16)27/h6-7,10-12,19,26-28H,8-9,13H2,1-5H3
SMILES (Click to copy)
C1(O)=CC2OCC3C4C=C(C/C=C(\C)/C)C(O)=CC=4OC3C=2C(OC)=C1C/C=C(\C)/C

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FLIDBANI0003
PubChem CID
44257470

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 409.95
Topological Polar Surface Area 72.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 6.02
Molar Refractivity 121.13

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Created at
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Updated at
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