Structure Database (LMSD)

Common Name
Quercetin 7-(6''-tiglylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12112085
Formula
C26H26O13
Exact Mass
Calculate m/z
546.137345
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)
AMTJHZIQBTUFSJ-UCQWASHOSA-N
InChi (Click to copy)
InChI=1S/C26H26O13/c1-3-10(2)25(35)36-9-17-19(30)21(32)23(34)26(39-17)37-12-7-15(29)18-16(8-12)38-24(22(33)20(18)31)11-4-5-13(27)14(28)6-11/h3-8,17,19,21,23,26-30,32-34H,9H2,1-2H3/b10-3+/t17-,19-,21+,23-,26-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C(/C)=C/C)=O)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGI0001
PubChem CID
44259135

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 464.09
Topological Polar Surface Area 218.65
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 3.59
Molar Refractivity 135.44

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Created at
-
Updated at
3rd Jan 2022