Structure Database (LMSD)

Common Name
Sophoracarpan A
Systematic Name
(6R,6aS,11aR)-3-Hydroxy-6,9-dimethoxypterocarpan
Synonyms
LM ID
LMPK12070140
Formula
C17H16O5
Exact Mass
Calculate m/z
300.099775
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)
VDHFFCPQILOKFG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H16O5/c1-19-10-4-6-11-14(8-10)21-16-12-5-3-9(18)7-13(12)22-17(20-2)15(11)16/h3-8,15-18H,1-2H3
SMILES (Click to copy)
C1(O)=CC2OC(OC)C3C4C=CC(OC)=CC=4OC3C=2C=C1

Other Databases

METABOLOMICS ID
FLIDHYNS0003
PubChem CID
44257494

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 259.53
Topological Polar Surface Area 61.29
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 3.27
Molar Refractivity 79.15

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Updated at
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