Structure Database (LMSD)

Common Name
Quercetin 3'-isobutyrate
Systematic Name
Synonyms
LM ID
LMPK12112301
Formula
C19H16O8
Exact Mass
Calculate m/z
372.08452
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)
CDEJOLJALIACLC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H16O8/c1-8(2)19(25)27-13-5-9(3-4-11(13)21)18-17(24)16(23)15-12(22)6-10(20)7-14(15)26-18/h3-8,20-22,24H,1-2H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC(C(C)C)=O)C(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

CHEBI ID
169742
METABOLOMICS ID
FL5FACNS0003
PubChem CID
44259327

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 314.04
Topological Polar Surface Area 137.43
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 3.74
Molar Refractivity 95.16

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Updated at
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