Structure Database (LMSD)

Common Name
Quercetin 3-(2''-galloyl-alpha-L-arabinopyranoside)
Systematic Name
Synonyms
LM ID
LMPK12112212
Formula
C27H22O15
Exact Mass
Calculate m/z
586.095875
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)
XLHGECRFSYAHQI-LEYCRWIUSA-N
InChi (Click to copy)
InChI=1S/C27H22O15/c28-11-6-14(31)19-18(7-11)40-23(9-1-2-12(29)13(30)3-9)24(22(19)37)42-27-25(21(36)17(34)8-39-27)41-26(38)10-4-15(32)20(35)16(33)5-10/h1-7,17,21,25,27-36H,8H2/t17-,21-,25+,27-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC(C3C=C(O)C(O)=C(O)C=3)=O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGS0047
PubChem CID
9985767

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 4
Rotatable Bonds 6
Van der Waals Molecular Volume 470.43
Topological Polar Surface Area 259.11
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 3.41
Molar Refractivity 140.25

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Created at
-
Updated at
13th Apr 2022