Structure Database (LMSD)

Common Name
Pachyrrhizin
Systematic Name
Synonyms
  • Neorautone
LM ID
LMPK12160013
Status
Active
Exact Mass
Calculate m/z
336.06339
Formula
C19H12O6
Show lipids differing only in stereochemistry/bond geometry
View MoNA MS spectra
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Other Flavonoids [PK1216]

String Representations

InChiKey (Click to copy)
PENSQRMNZZWMGV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H12O6/c1-21-16-8-18-17(23-9-24-18)6-12(16)13-5-11-4-10-2-3-22-14(10)7-15(11)25-19(13)20/h2-8H,9H2,1H3
SMILES (Click to copy)
C12OC=CC1=CC1C=C(C3=CC4OCOC=4C=C3OC)C(=O)OC=1C=2

References

Taxonomy Information

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

Other Databases

HMDB ID
HMDB0034049
CHEBI ID
108580
METABOLOMICS ID
FLIH1LNF0001
PubChem CID
101277

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 5
Aromatic Rings 4
Rotatable Bonds 2
Van der Waals Molecular Volume 260.84
Topological Polar Surface Area 75.18
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 4.84
Molar Refractivity 90.48

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Updated at
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