Structure Database (LMSD)

Common Name
Caryatin
Systematic Name
Synonyms
  • 3,5-Di-O-Methylquercetin
LM ID
LMPK12112730
Formula
C17H14O7
Exact Mass
Calculate m/z
330.073955
Status
Active
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)
AOFQCVDYMNHCKD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O7/c1-22-12-6-9(18)7-13-14(12)15(21)17(23-2)16(24-13)8-3-4-10(19)11(20)5-8/h3-7,18-20H,1-2H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(OC)C(=O)C=2C(OC)=C1

Other Databases

HMDB ID
HMDB0037351
CHEBI ID
174457
METABOLOMICS ID
FL5FDCNS0002
PubChem CID
5489501

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 273.29
Topological Polar Surface Area 109.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 3.49
Molar Refractivity 86.13

Admin

Created at
-
Updated at
-