Structure Database (LMSD)

Common Name
3-O-Methylanhydrotuberosin
Systematic Name
3-Methoxy-6'',6''-dimethylpyrano[2'',3'':9,8]pterocarpene
Synonyms
LM ID
LMPK12070148
Formula
C21H18O4
Exact Mass
Calculate m/z
334.12051
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)
SZUPCOMPPYQJSI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H18O4/c1-21(2)7-6-12-8-15-16-11-23-18-9-13(22-3)4-5-14(18)20(16)24-19(15)10-17(12)25-21/h4-10H,11H2,1-3H3
SMILES (Click to copy)
C1(OC)=CC2OCC3C4C=C5C=CC(C)(C)OC5=CC=4OC=3C=2C=C1

Other Databases

CHEBI ID
166647
METABOLOMICS ID
FLIDWXNP0002
PubChem CID
23276528

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 5
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 291.40
Topological Polar Surface Area 44.97
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 5.47
Molar Refractivity 96.79

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Updated at
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