Structure Database (LMSD)

Common Name
Pendulone
Systematic Name
7-Hydroxy-3',4'-dimethoxyisoflavanquinone
Synonyms
LM ID
LMPK12080052
Formula
C17H16O6
Exact Mass
Calculate m/z
316.09469
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavans [PK1208]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
SHZOHJDZQPQBSW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H16O6/c1-21-16-13(19)7-12(15(20)17(16)22-2)10-5-9-3-4-11(18)6-14(9)23-8-10/h3-4,6-7,10,18H,5,8H2,1-2H3
SMILES (Click to copy)
C1(O)C=CC2CC(C3=CC(=O)C(OC)=C(OC)C3=O)COC=2C=1

Other Databases

CHEBI ID
193416
METABOLOMICS ID
FLICQUNS0003
PubChem CID
5320464

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 1
Rotatable Bonds 3
Van der Waals Molecular Volume 288.94
Topological Polar Surface Area 84.13
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 1.81
Molar Refractivity 80.43

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Updated at
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