Structure Database (LMSD)

Systematic Name
3',4'-Dihydroxy-5,7-dimethoxyflavan
Synonyms
LM ID
LMPK12020278
Formula
C17H18O5
Exact Mass
Calculate m/z
302.115425
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)
OQHDHVCMAOKOKY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H18O5/c1-20-11-8-16(21-2)12-4-6-15(22-17(12)9-11)10-3-5-13(18)14(19)7-10/h3,5,7-9,15,18-19H,4,6H2,1-2H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=C(O)C(O)=CC=3)CCC=2C(OC)=C1

Other Databases

CHEBI ID
197232
METABOLOMICS ID
FL6FDCNS0001
PubChem CID
44257202

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 271.89
Topological Polar Surface Area 70.22
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.18
Molar Refractivity 81.01

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Updated at
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