Structure Database (LMSD)

Systematic Name
4-Hydroxy-5,7,4'-trimethoxyflavan
Synonyms
LM ID
LMPK12020173
Formula
C18H20O5
Exact Mass
Calculate m/z
316.131075
Status
Active
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)
XCMICCXLNOOUBF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H20O5/c1-20-12-6-4-11(5-7-12)15-10-14(19)18-16(22-3)8-13(21-2)9-17(18)23-15/h4-9,14-15,19H,10H2,1-3H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(OC)=CC=3)CC(O)C=2C(OC)=C1

Other Databases

CHEBI ID
187260
METABOLOMICS ID
FL64DBNS0001
PubChem CID
584467

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 289.19
Topological Polar Surface Area 59.22
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 3.27
Molar Refractivity 85.49

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Updated at
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