Structure Database (LMSD)

Common Name
Stepposide
Systematic Name
5,7,2',4'-Tetrahydroxyflavanone 7-O-glucoside
Synonyms
LM ID
LMPK12140459
Formula
C21H22O11
Exact Mass
Calculate m/z
450.116215
Status
Curated
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
Euphorbia stepposa (#756634)
Magnoliopsida (#3398)
New flavanone compounds from Euphorbia stepposa,
Chem Nat Comp, 1968
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
RQVONURISXRADZ-RGHIGTIISA-N
InChi (Click to copy)
InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)10-2-1-8(23)3-11(10)24/h1-5,14,16,18-25,27-29H,6-7H2/t14?,16-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C(O)=CC(O)=CC=3)CC(=O)C=2C(O)=C1

Other Databases

CHEBI ID
179857
METABOLOMICS ID
FL2FALGS0001
PubChem CID
42608016

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 378.83
Topological Polar Surface Area 190.51
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 1.41
Molar Refractivity 107.64

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Created at
-
Updated at
31st May 2024