Structure Database (LMSD)

Common Name
Nissolicarpin
Systematic Name
3,7-Dihydroxy-2,9-dimethoxypterocarpan
Synonyms
LM ID
LMPK12070071
Formula
C17H16O6
Exact Mass
Calculate m/z
316.09469
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)
AUNLBMBIPNNEDJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H16O6/c1-20-8-3-12(19)16-10-7-22-13-6-11(18)14(21-2)5-9(13)17(10)23-15(16)4-8/h3-6,10,17-19H,7H2,1-2H3
SMILES (Click to copy)
C1(O)=CC2OCC3C4C(O)=CC(OC)=CC=4OC3C=2C=C1OC

Other Databases

METABOLOMICS ID
FLID2LNS0001
PubChem CID
44257456

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 268.32
Topological Polar Surface Area 81.52
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 3.01
Molar Refractivity 81.41

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Updated at
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