Structure Database (LMSD)

Common Name
Zosterin
Systematic Name
4,2'-Dihydroxy-4',6'-diacetoxydihydrochalcone 2'-O-glucoside
Synonyms
LM ID
LMPK12120521
Formula
C25H28O12
Exact Mass
Calculate m/z
520.15808
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)
HSNHVWVKOWDUAG-PRDVQWLOSA-N
InChi (Click to copy)
InChI=1S/C25H28O12/c1-12(27)34-16-9-18(35-13(2)28)21(17(30)8-5-14-3-6-15(29)7-4-14)19(10-16)36-25-24(33)23(32)22(31)20(11-26)37-25/h3-4,6-7,9-10,20,22-26,29,31-33H,5,8,11H2,1-2H3/t20-,22-,23+,24-,25-/m1/s1
SMILES (Click to copy)
C1(OC(C)=O)C=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(C(=O)CCC2=CC=C(O)C=C2)=C(OC(C)=O)C=1

Other Databases

METABOLOMICS ID
FL1DAAGS0006
PubChem CID
10324383

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 3
Aromatic Rings 2
Rotatable Bonds 11
Van der Waals Molecular Volume 463.90
Topological Polar Surface Area 191.35
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 12
logP 1.95
Molar Refractivity 127.26

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Created at
-
Updated at
18th Sep 2021