Structure Database (LMSD)

Common Name
Caryatin 7-glucoside
Systematic Name
Synonyms
  • Quercetin 3,5-dimethyl ether 7-glucoside
LM ID
LMPK12112709
Formula
C23H24O12
Exact Mass
Calculate m/z
492.12678
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
GZQVJMGMSOKJRV-BPAZWDACSA-N
InChi (Click to copy)
InChI=1S/C23H24O12/c1-31-13-6-10(33-23-20(30)19(29)17(27)15(8-24)35-23)7-14-16(13)18(28)22(32-2)21(34-14)9-3-4-11(25)12(26)5-9/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3/t15-,17-,19+,20-,23-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=C(OC)C(=O)C=2C(OC)=C1

Other Databases

METABOLOMICS ID
FL5FDCGS0010
PubChem CID
44259667

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 408.68
Topological Polar Surface Area 190.58
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 2.68
Molar Refractivity 121.91

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Created at
-
Updated at
18th Nov 2021