Structure Database (LMSD)

Common Name
Demethylmedicarpin
Systematic Name
3,9-Dihydroxypterocarpan
Synonyms
LM ID
LMPK12070029
Formula
C15H12O4
Exact Mass
Calculate m/z
256.07356
Status
Active
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)
ODMIEGVTNZNSLD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,12,15-17H,7H2
SMILES (Click to copy)
C1(O)C=CC2C3OC4=CC(O)=CC=C4C3COC=2C=1

Other Databases

HMDB ID
HMDB0138504
METABOLOMICS ID
FLID1ANS0002
PubChem CID
3347979

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 4
Aromatic Rings 2
Rotatable Bonds 0
Van der Waals Molecular Volume 216.14
Topological Polar Surface Area 63.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 2.99
Molar Refractivity 68.31

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