Structure Database (LMSD)

Common Name
Trilobatin
Systematic Name
1-[4-(β-D-glucopyranosyloxy)-2,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-1-propanone
Synonyms
  • Phloretin-4-O-glucoside
LM ID
LMPK12120518
Formula
C21H24O10
Exact Mass
Calculate m/z
436.13695
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

String Representations

InChiKey (Click to copy)
GSTCPEBQYSOEHV-QNDFHXLGSA-N
InChi (Click to copy)
InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-23,25-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C1(CCC(=O)C2=C(O)C=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2O)=CC=C(O)C=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Malus trilobata (#106570)
Magnoliopsida (#3398)
Dihydrochalcones of Malus species,
J. Chem. Soc., 1961

Other Databases

HMDB ID
HMDB0037505
CHEBI ID
145829
METABOLOMICS ID
FL1DAAGS0003
PubChem CID
6451798
GuidePharm ID
13073

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 382.40
Topological Polar Surface Area 179.21
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 10
logP 1.51
Molar Refractivity 107.98

Admin

Created at
-
Updated at
16th Apr 2021