Structure Database (LMSD)

Systematic Name
4,2',3',4'-Tetrahydroxychalcone 4'-O-(2''-O-acetyl-6''-O-cinnamoyl)glucoside
Synonyms
LM ID
LMPK12120148
Formula
C32H30O12
Exact Mass
Calculate m/z
606.17373
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
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
SBEYXFRVWXXGPA-KHVJMIKNSA-N
InChi (Click to copy)
InChI=1S/C32H30O12/c1-18(33)42-31-30(40)29(39)25(17-41-26(36)16-10-19-5-3-2-4-6-19)44-32(31)43-24-15-13-22(27(37)28(24)38)23(35)14-9-20-7-11-21(34)12-8-20/h2-16,25,29-32,34,37-40H,17H2,1H3/b14-9+,16-10+/t25-,29-,30+,31-,32-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3C=CC=CC=3)=O)O2)C=CC(C(=O)/C=C/C2C=CC(O)=CC=2)=C(O)C=1O

Other Databases

METABOLOMICS ID
FL1C3AGS0003
PubChem CID
10579559

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 4
Aromatic Rings 3
Rotatable Bonds 12
Van der Waals Molecular Volume 548.54
Topological Polar Surface Area 191.35
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 12
logP 4.43
Molar Refractivity 157.58

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Created at
-
Updated at
5th Oct 2021