Structure Database (LMSD)

Common Name
Lespein
Systematic Name
3,9-Dihydroxy-6a,10-diprenylpterocarpan
Synonyms
LM ID
LMPK12070016
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)
FGNQSOKFJXFNBK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H28O4/c1-15(2)5-7-18-21(27)10-9-20-23(18)29-24-19-8-6-17(26)13-22(19)28-14-25(20,24)12-11-16(3)4/h5-6,8-11,13,24,26-27H,7,12,14H2,1-4H3
SMILES (Click to copy)
C1(O)C=CC2C3OC4=C(C/C=C(/C)\C)C(O)=CC=C4C3(C/C=C(/C)\C)COC=2C=1

Other Databases

METABOLOMICS ID
FLID1ANI0006
PubChem CID
44257434

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 383.86
Topological Polar Surface Area 63.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 6.01
Molar Refractivity 114.43

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Updated at
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