Structure Database (LMSD)

Common Name
Pinocembrin 5-O-glucoside
Systematic Name
5,7-Dihydroxyflavanone 5-O-glucoside
Synonyms
LM ID
LMPK12140137
Formula
C21H22O9
Exact Mass
Calculate m/z
418.126385
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Prunus (#3754)
Magnoliopsida (#3398)
Flavonoids of Various Prunus Species. VI. The Flavonoids in the Wood of Prunus aequinoctialis, P. nipponica, P. Maximowiczii and P. avium,
J Am Chem Soc, 1957
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
VFPGPPMQCHGMCT-LKBAIHPRSA-N
InChi (Click to copy)
InChI=1S/C21H22O9/c22-9-16-18(25)19(26)20(27)21(30-16)29-15-7-11(23)6-14-17(15)12(24)8-13(28-14)10-4-2-1-3-5-10/h1-7,13,16,18-23,25-27H,8-9H2/t13?,16-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC=CC=3)CC(=O)C=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1

Other Databases

CHEBI ID
192869
METABOLOMICS ID
FL2FA9GS0002
PubChem CID
4142221

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 361.25
Topological Polar Surface Area 150.05
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 1.99
Molar Refractivity 104.31

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Created at
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Updated at
5th Jun 2024