Structure Database (LMSD)

Common Name
Pachyrrhizone
Systematic Name
Synonyms
LM ID
LMPK12060023
Formula
C20H14O7
Exact Mass
Calculate m/z
366.073955
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)
RZZBXVGBWLOHHV-CVEARBPZSA-N
InChi (Click to copy)
InChI=1S/C20H14O7/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/h2-6,15-16H,7-8H2,1H3/t15-,16+/m1/s1
SMILES (Click to copy)
C12OC=CC=1C=C1C(=O)[C@@]3([H])C4C=C5OCOC5=CC=4OC[C@@]3([H])OC1=C2OC

Other Databases

KEGG ID
C10512
CHEBI ID
7886
METABOLOMICS ID
FLIF3LNF0001
PubChem CID
442814

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 6
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 288.11
Topological Polar Surface Area 84.64
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 7
logP 3.86
Molar Refractivity 93.32

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Updated at
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