Structure Database (LMSD)

Common Name
8-Prenylafzelechin 5-methyl ether
Systematic Name
Synonyms
LM ID
LMPK12020136
Formula
C21H24O5
Exact Mass
Calculate m/z
356.162375
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)
YRVPIFONAVRLMJ-AZUAARDMSA-N
InChi (Click to copy)
InChI=1S/C21H24O5/c1-12(2)4-9-15-17(23)11-19(25-3)16-10-18(24)20(26-21(15)16)13-5-7-14(22)8-6-13/h4-8,11,18,20,22-24H,9-10H2,1-3H3/t18-,20+/m0/s1
SMILES (Click to copy)
C1(O)C(C/C=C(\C)/C)=C2O[C@H](C3C=CC(O)=CC=3)[C@@H](O)CC2=C(OC)C=1

Other Databases

CHEBI ID
166615
METABOLOMICS ID
FL63BANI0001
PubChem CID
44257121

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 338.45
Topological Polar Surface Area 81.22
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.94
Molar Refractivity 99.49

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Updated at
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