Structure Database (LMSD)

Common Name
Quercetagetin 7,3',4'-trimethyl ether
Systematic Name
Synonyms
LM ID
LMPK12113005
Formula
C18H16O8
Exact Mass
Calculate m/z
360.08452
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)
CZPFBNZMODZHIK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O8/c1-23-9-5-4-8(6-10(9)24-2)18-17(22)16(21)13-11(26-18)7-12(25-3)14(19)15(13)20/h4-7,19-20,22H,1-3H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=C(OC)C(OC)=CC=3)=C(O)C(=O)C=2C(O)=C1O

Other Databases

HMDB ID
HMDB0040344
CHEBI ID
175613
METABOLOMICS ID
FL5FECNS0024
PubChem CID
5322091

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 299.38
Topological Polar Surface Area 118.59
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 3.50
Molar Refractivity 92.68

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Updated at
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