Structure Database (LMSD)

Common Name
Quercetol B
Systematic Name
4,5,7-Trihydroxy-8-prenylflavan
Synonyms
LM ID
LMPK12020161
Formula
C23H28O4
Exact Mass
Calculate m/z
368.198761
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/
Tephrosia (#47097)
Magnoliopsida (#3398)
Prenylflavanols from Tephrosia quercetorum,
Phytochemistry, 1988

String Representations

InChiKey (Click to copy)
QYAYIWOQUZDATC-AZUAARDMSA-N
InChi (Click to copy)
InChI=1S/C23H28O4/c1-15(2)11-12-17-19(24-3)14-21(26-5)22-20(25-4)13-18(27-23(17)22)16-9-7-6-8-10-16/h6-11,14,18,20H,12-13H2,1-5H3/t18-,20+/m0/s1
SMILES (Click to copy)
C1(OC)=C(C/C=C(/C)\C)C2O[C@H](C3C=CC=CC=3)C[C@@H](OC)C=2C(OC)=C1

Other Databases

CHEBI ID
185730
METABOLOMICS ID
FL64A9NI0002
PubChem CID
44257133

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 364.26
Topological Polar Surface Area 38.99
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 5.42
Molar Refractivity 106.86

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Created at
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Updated at
8th Apr 2025