Structure Database (LMSD)

Common Name
(+)-Pisatin
Systematic Name
6a-Hydroxy-3-methoxy-8,9-methylenedioxypterocarpan
Synonyms
LM ID
LMPK12070126
Formula
C17H14O6
Exact Mass
Calculate m/z
314.07904
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Pterocarpans [PK1207]

String Representations

InChiKey (Click to copy)
LZMRDTLRSDRUSU-SJORKVTESA-N
InChi (Click to copy)
InChI=1S/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3/t16-,17+/m1/s1
SMILES (Click to copy)
O1C2C=C3OCOC3=CC=2[C@@]2(O)COC3C([C@@]12[H])=CC=C(OC)C=3

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

KEGG ID
C10516
CHEBI ID
67347
METABOLOMICS ID
FLIDHXNS0001
PubChem CID
101689

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 5
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 255.96
Topological Polar Surface Area 74.66
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 2.42
Molar Refractivity 78.81

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Updated at
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