Structure Database (LMSD)

HO O HO OH OH O O HO O HO O HO HO HO HO O O HO HO HO
Common Name
Chalconaringenin 2'-O-glucoside 4'-O-gentobioside
Systematic Name
4,2',4',6'-Tetrahydroxychalcone 2'-O-glucoside 4'-O-gentobioside
Synonyms
LM ID
LMPK12120255
Formula
C33H42O20
Exact Mass
Calculate m/z
758.22695
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)
VTFGBUPKGZVIHW-LLXNIRLZSA-N
InChi (Click to copy)
InChI=1S/C33H42O20/c34-9-18-22(39)25(42)28(45)31(51-18)48-11-20-24(41)27(44)29(46)32(53-20)49-14-7-16(38)21(15(37)6-3-12-1-4-13(36)5-2-12)17(8-14)50-33-30(47)26(43)23(40)19(10-35)52-33/h1-8,18-20,22-36,38-47H,9-11H2/b6-3+/t18-,19-,20-,22-,23-,24-,25+,26+,27+,28-,29-,30-,31-,32-,33-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)O2)C=C(O)C(C(=O)/C=C/C2C=CC(O)=CC=2)=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FL1CAAGS0009
PubChem CID
42607607

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 5
Aromatic Rings 2
Rotatable Bonds 12
Van der Waals Molecular Volume 650.54
Topological Polar Surface Area 341.65
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 20
logP 0.33
Molar Refractivity 180.15

Admin

Created at
-
Updated at
14th Oct 2021