Structure Database (LMSD)

Common Name
Quercetin 3-(2''-caffeylglucuronide)
Systematic Name
Synonyms
LM ID
LMPK12112217
Formula
C30H24O16
Exact Mass
Calculate m/z
640.106441
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
OWFPENLVOZPLQP-UFEDGHHFSA-N
InChi (Click to copy)
InChI=1S/C30H24O16/c31-13-9-18(36)21-19(10-13)43-25(12-3-5-15(33)17(35)8-12)26(22(21)38)45-30-28(24(40)23(39)27(46-30)29(41)42)44-20(37)6-2-11-1-4-14(32)16(34)7-11/h1-10,23-24,27-28,30-36,39-40H,(H,41,42)/b6-2+/t23-,24-,27-,28+,30+/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](OC(/C=C/C4C=CC(O)=C(O)C=4)=O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGS0052
PubChem CID
44259261

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 4
Rotatable Bonds 8
Van der Waals Molecular Volume 525.84
Topological Polar Surface Area 276.18
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 16
logP 3.56
Molar Refractivity 154.87

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Created at
-
Updated at
25th Nov 2021