Structure Database (LMSD)

Common Name
Edulenol
Systematic Name
3-Hydroxy-1,9-dimethoxy-2-prenylpterocarpan
Synonyms
LM ID
LMPK12070100
Formula
C22H24O5
Exact Mass
Calculate m/z
368.162375
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)
XJMQUTIYKFBASW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H24O5/c1-12(2)5-7-15-17(23)10-19-20(21(15)25-4)22-16(11-26-19)14-8-6-13(24-3)9-18(14)27-22/h5-6,8-10,16,22-23H,7,11H2,1-4H3
SMILES (Click to copy)
C1(O)C(C/C=C(\C)/C)=C(OC)C2C3OC4=CC(OC)=CC=C4C3COC=2C=1

Other Databases

METABOLOMICS ID
FLIDBBNI0001
PubChem CID
44257473

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 343.39
Topological Polar Surface Area 61.29
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 4.81
Molar Refractivity 102.88

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Updated at
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