Structure Database (LMSD)

Systematic Name
4'-Hydroxy-7,3'-dimethoxyflavan
Synonyms
LM ID
LMPK12020247
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)
TVAVOTKWLPPGTE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H18O4/c1-19-13-6-3-11-5-8-15(21-16(11)10-13)12-4-7-14(18)17(9-12)20-2/h3-4,6-7,9-10,15,18H,5,8H2,1-2H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=C(OC)C(O)=CC=3)CCC=2C=C1

Other Databases

METABOLOMICS ID
FL6F1CNS0004
PubChem CID
14017331

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

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Updated at
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