Structure Database (LMSD)

Common Name
Pterocarpin
Systematic Name
3-Methoxy-8,9-methylenedioxypterocarpan
Synonyms
LM ID
LMPK12070053
Formula
C17H14O5
Exact Mass
Calculate m/z
298.084125
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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)
YLZYAUCOYZKLMA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O5/c1-18-9-2-3-10-13(4-9)19-7-12-11-5-15-16(21-8-20-15)6-14(11)22-17(10)12/h2-6,12,17H,7-8H2,1H3
SMILES (Click to copy)
C1(OC)C=CC2C3OC4=CC5OCOC=5C=C4C3COC=2C=1

Other Databases

METABOLOMICS ID
FLID1CNS0004
PubChem CID
454895

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 5
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 247.17
Topological Polar Surface Area 54.43
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 3.32
Molar Refractivity 77.65

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