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

Classification

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

References

Taxonomy Information

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

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

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

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Created at
-
Updated at
16th Apr 2021