Structure Database (LMSD)

Systematic Name
7-Hydroxy-5,4'-dimethoxyflavan
Synonyms
LM ID
LMPK12020270
Formula
C17H18O4
Exact Mass
Calculate m/z
286.12051
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)
PVKZZNPKFFWKRA-HNNXBMFYSA-N
InChi (Click to copy)
InChI=1S/C17H18O4/c1-19-13-5-3-11(4-6-13)15-8-7-14-16(20-2)9-12(18)10-17(14)21-15/h3-6,9-10,15,18H,7-8H2,1-2H3/t15-/m0/s1
SMILES (Click to copy)
C1(O)=CC2O[C@H](C3C=CC(OC)=CC=3)CCC=2C(OC)=C1

Other Databases

METABOLOMICS ID
FL6FBBNS0001
PubChem CID
44257196

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 263.10
Topological Polar Surface Area 49.99
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 3.48
Molar Refractivity 79.34

Admin

Created at
-
Updated at
-