Structure Database (LMSD)

Common Name
Lespedezin
Systematic Name
10-Geranyl-3,9-dihydroxypterocarpan
Synonyms
LM ID
LMPK12070017
Formula
C25H28O4
Exact Mass
Calculate m/z
392.19876
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
UYJNAIAJIBWJFS-FRKPEAEDSA-N
InChi (Click to copy)
InChI=1S/C25H28O4/c1-15(2)5-4-6-16(3)7-9-19-22(27)12-11-18-21-14-28-23-13-17(26)8-10-20(23)25(21)29-24(18)19/h5,7-8,10-13,21,25-27H,4,6,9,14H2,1-3H3/b16-7+
SMILES (Click to copy)
C1(O)C=CC2C3OC4=C(C/C=C(/CC/C=C(/C)\C)\C)C(O)=CC=C4C3COC=2C=1

Other Databases

METABOLOMICS ID
FLID1ANI0007
PubChem CID
44257435

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 383.86
Topological Polar Surface Area 63.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 6.23
Molar Refractivity 114.43

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Updated at
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