Structure Database (LMSD)

Common Name
Dehydropachyrrhizone
Systematic Name
Synonyms
  • 6a,13a-Didehydropachyrrhizone
LM ID
LMPK12060061
Formula
C20H12O7
Exact Mass
Calculate m/z
364.058305
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Rotenoid flavonoids [PK1206]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
MSXPSNDSSMJJME-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H12O7/c1-22-20-18-9(2-3-23-18)4-11-17(21)16-10-5-13-14(26-8-25-13)6-12(10)24-7-15(16)27-19(11)20/h2-6H,7-8H2,1H3
SMILES (Click to copy)
C12OC=CC1=CC1C(=O)C3C4=C(OCC=3OC=1C=2OC)C=C1OCOC1=C4

Other Databases

CHEBI ID
178335
METABOLOMICS ID
FLIFWXNF0002
PubChem CID
6710746

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 6
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 285.47
Topological Polar Surface Area 84.64
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 7
logP 4.35
Molar Refractivity 94.70

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Updated at
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