Structure Database (LMSD)

Common Name
4-Methoxymedicarpin
Systematic Name
3-Hydroxy-4,9-dimethoxypterocarpan
Synonyms
LM ID
LMPK12070075
Formula
C17H16O5
Exact Mass
Calculate m/z
300.099775
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)
IPDALSAPRYQWGQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H16O5/c1-19-9-3-4-10-12-8-21-16-11(15(12)22-14(10)7-9)5-6-13(18)17(16)20-2/h3-7,12,15,18H,8H2,1-2H3
SMILES (Click to copy)
C1(O)C=CC2C3OC4=CC(OC)=CC=C4C3COC=2C=1OC

Other Databases

HMDB ID
HMDB0034001
CHEBI ID
174865
METABOLOMICS ID
FLID3ANS0004
PubChem CID
14077265

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 259.53
Topological Polar Surface Area 61.29
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 3.30
Molar Refractivity 79.75

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Updated at
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