Structure Database (LMSD)

Systematic Name
(2S)-4'-Hydroxy-5,7,3'-trimethoxyflavan
Synonyms
LM ID
LMPK12020279
Formula
C18H20O5
Exact Mass
Calculate m/z
316.131075
Status
Active
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/
unclassified Cyperus (#1982039)
Magnoliopsida (#3398)
Five flavans from Mariscus psilostachys,
Phytochemistry, 1996

String Representations

InChiKey (Click to copy)
XFWQJKIQUYCNBC-HNNXBMFYSA-N
InChi (Click to copy)
InChI=1S/C18H20O5/c1-20-12-9-16(21-2)13-5-7-15(23-17(13)10-12)11-4-6-14(19)18(8-11)22-3/h4,6,8-10,15,19H,5,7H2,1-3H3/t15-/m0/s1
SMILES (Click to copy)
C1(OC)=C2CC[C@@H](C3C=C(OC)C(O)=CC=3)OC2=CC(OC)=C1

Other Databases

CHEBI ID
186507
METABOLOMICS ID
FL6FDDNS0001
PubChem CID
10495608

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 289.19
Topological Polar Surface Area 59.22
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 3.48
Molar Refractivity 85.89

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Created at
-
Updated at
5th May 2022