Structure Database (LMSD)

Common Name
Methylnissolin
Systematic Name
3-Hydroxy-9,10-dimethoxypterocarpan
Synonyms
LM ID
LMPK12070054
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)
UOVGCLXUTLXAEC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H16O5/c1-19-13-6-5-10-12-8-21-14-7-9(18)3-4-11(14)15(12)22-16(10)17(13)20-2/h3-7,12,15,18H,8H2,1-2H3
SMILES (Click to copy)
C1(O)C=CC2C3OC4=C(OC)C(OC)=CC=C4C3COC=2C=1

Other Databases

HMDB ID
HMDB0034008
CHEBI ID
174866
METABOLOMICS ID
FLID1CNS0005
PubChem CID
5319733

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 3.30
Molar Refractivity 79.75

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Updated at
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