Structure Database (LMSD)

Systematic Name
(6aR,11aR)-3,8-Dihydroxy-9-methoxypterocarpan
Synonyms
LM ID
LMPK12070056
Formula
C16H14O5
Exact Mass
Calculate m/z
286.084125
Status
Curated
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)
FPPWIEZFMZZUPL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H14O5/c1-19-15-6-14-10(5-12(15)18)11-7-20-13-4-8(17)2-3-9(13)16(11)21-14/h2-6,11,16-18H,7H2,1H3
SMILES (Click to copy)
C1(O)=CC2OCC3C4C=C(O)C(OC)=CC=4OC3C=2C=C1

Other Databases

HMDB ID
HMDB0033291
CHEBI ID
174726
METABOLOMICS ID
FLID1CNS0007
PubChem CID
44257449

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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Updated at
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