Structure Database (LMSD)

Common Name
4beta-(2,4-Dihydroxy-3-methoxyphenyl)fisetinidol
Systematic Name
Synonyms
LM ID
LMPK12020011
Formula
C22H20O8
Exact Mass
Calculate m/z
412.11582
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
LJOUTPJWMNHIAA-HLAWJBBLSA-N
InChi (Click to copy)
InChI=1S/C22H20O8/c1-29-22-15(25)7-5-13(19(22)27)18-12-4-3-11(23)9-17(12)30-21(20(18)28)10-2-6-14(24)16(26)8-10/h2-9,18,20-21,23-28H,1H3/t18-,20+,21-/m1/s1
SMILES (Click to copy)
C1C2O[C@H](C3C=C(O)C(O)=CC=3)[C@@H](O)[C@@H](C3C=CC(O)=C(OC)C=3O)C=2C=CC=1O

Other Databases

CHEBI ID
184471
METABOLOMICS ID
FL631CNC0002
PubChem CID
14463101

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 353.58
Topological Polar Surface Area 141.91
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 8
logP 3.14
Molar Refractivity 105.93

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Updated at
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