Structure Database (LMSD)

Common Name
Plantagoside
Systematic Name
2-(4,5-Dihydroxy-3-(β-D-glucopyranosyloxy) phenyl)-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12140454
Formula
C21H22O12
Exact Mass
Calculate m/z
466.11113
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Plantago major var. japonica (#460367)
Magnoliopsida (#3398)
The Glycosides of Plantago major var. japonica NAKAI. A New Flavanone Glycoside, Plantagoside,
Chem Pharm BUll, 1981
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
SNFFBROYEDWRGB-KENFSNRMSA-N
InChi (Click to copy)
InChI=1S/C21H22O12/c22-6-15-18(28)19(29)20(30)21(33-15)32-14-2-7(1-11(26)17(14)27)12-5-10(25)16-9(24)3-8(23)4-13(16)31-12/h1-4,12,15,18-24,26-30H,5-6H2/t12?,15-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=3)CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL2FAGGS0001
PubChem CID
5320624

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 387.62
Topological Polar Surface Area 210.74
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 12
logP 1.11
Molar Refractivity 109.30

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Created at
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Updated at
31st May 2024