Structure Database (LMSD)

Systematic Name
5,7-Dihydroxy-4'-methoxyflavan
Synonyms
LM ID
LMPK12020263
Formula
C16H16O4
Exact Mass
Calculate m/z
272.10486
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)
TZKJYXVKIZDLJU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H16O4/c1-19-12-4-2-10(3-5-12)15-7-6-13-14(18)8-11(17)9-16(13)20-15/h2-5,8-9,15,17-18H,6-7H2,1H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(OC)=CC=3)CCC=2C(O)=C1

Other Databases

CHEBI ID
180152
METABOLOMICS ID
FL6FABNS0001
PubChem CID
25232840

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 245.80
Topological Polar Surface Area 60.99
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.17
Molar Refractivity 74.46

Admin

Created at
-
Updated at
-