Structure Database (LMSD)

Common Name
Quercetin 3,7-diglucuronide
Systematic Name
Synonyms
LM ID
LMPK12112202
Formula
C27H26O19
Exact Mass
Calculate m/z
654.106835
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)
RJXRCQLCSPIUMK-OVKMKJOGSA-N
InChi (Click to copy)
InChI=1S/C27H26O19/c28-8-2-1-6(3-9(8)29)20-21(44-27-19(37)15(33)17(35)23(46-27)25(40)41)13(31)12-10(30)4-7(5-11(12)43-20)42-26-18(36)14(32)16(34)22(45-26)24(38)39/h1-5,14-19,22-23,26-30,32-37H,(H,38,39)(H,40,41)/t14-,15-,16-,17-,18+,19+,22-,23-,26+,27+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGS0037
PubChem CID
102402320

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 521.77
Topological Polar Surface Area 327.94
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 19
logP 0.88
Molar Refractivity 148.03

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Created at
-
Updated at
3rd Nov 2021