Structure Database (LMSD)

Common Name
Desmocarpin
Systematic Name
1,9-Dihydroxy-3-methoxypterocarpan
Synonyms
LM ID
LMPK12070105
Formula
C16H14O5
Exact Mass
Calculate m/z
286.084125
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)
WEVPCLOHVKGGEZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H14O5/c1-19-9-5-12(18)15-14(6-9)20-7-11-10-3-2-8(17)4-13(10)21-16(11)15/h2-6,11,16-18H,7H2,1H3
SMILES (Click to copy)
C1(OC)=CC2OCC3C4C=CC(O)=CC=4OC3C=2C(O)=C1

Other Databases

HMDB ID
HMDB0138507
CHEBI ID
178309
METABOLOMICS ID
FLIDCANS0001
PubChem CID
44257475

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 4
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 242.23
Topological Polar Surface Area 72.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.00
Molar Refractivity 74.86

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