Structure Database (LMSD)

Common Name
Isomedicarpin
Systematic Name
9-Hydroxy-3-methoxypterocarpan
Synonyms
LM ID
LMPK12070030
Formula
C16H14O4
Exact Mass
Calculate m/z
270.08921
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)
YHZDBBUEVZEOIY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H14O4/c1-18-10-3-5-12-14(7-10)19-8-13-11-4-2-9(17)6-15(11)20-16(12)13/h2-7,13,16-17H,8H2,1H3
SMILES (Click to copy)
C1(OC)C=CC2C3OC4=CC(O)=CC=C4C3COC=2C=1

Other Databases

HMDB ID
HMDB0033305
METABOLOMICS ID
FLID1ANS0003
PubChem CID
13803637

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 4
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 233.44
Topological Polar Surface Area 52.06
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 3.30
Molar Refractivity 73.20

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