Structure Database (LMSD)

Common Name
Pinostrobin 5-O-glucoside
Systematic Name
(2S)-2,3-Dihydro-7-methoxy-5-(β-D-glucopyranosyloxy)-2α-phenyl-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12140143
Formula
C22H24O9
Exact Mass
Calculate m/z
432.142035
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
PKWCARAECWHBCL-YMTXFHFDSA-N
InChi (Click to copy)
InChI=1S/C22H24O9/c1-28-12-7-15-18(13(24)9-14(29-15)11-5-3-2-4-6-11)16(8-12)30-22-21(27)20(26)19(25)17(10-23)31-22/h2-8,14,17,19-23,25-27H,9-10H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1
SMILES (Click to copy)
C1C(OC)=CC2O[C@H](C3C=CC=CC=3)CC(=O)C=2C=1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pyracantha coccinea (#193309)
Magnoliopsida (#3398)
Flavonoids from Pyracantha coccinea roots,
Phytochemistry, 1993
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

HMDB ID
HMDB0040503
CHEBI ID
176103
METABOLOMICS ID
FL2FA9GS0008
PubChem CID
14841121

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 378.55
Topological Polar Surface Area 139.05
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 2.30
Molar Refractivity 109.20

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Created at
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Updated at
3rd Jun 2024