Structure Database (LMSD)

Systematic Name
3-Hydroxy-8,9-methylenedioxypterocarp-6a-ene
Synonyms
LM ID
LMPK12070159
Formula
C16H10O5
Exact Mass
Calculate m/z
282.052825
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)
XCDMHEXDCIXKLK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H10O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,17H,6-7H2
SMILES (Click to copy)
C1(O)=CC2OCC3C4C=C5OCOC5=CC=4OC=3C=2C=C1

Other Databases

CHEBI ID
196271
METABOLOMICS ID
FLIDWXNS0011
PubChem CID
14730797

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 5
Aromatic Rings 3
Rotatable Bonds 0
Van der Waals Molecular Volume 216.33
Topological Polar Surface Area 67.27
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 3.43
Molar Refractivity 73.77

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Updated at
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