Structure Database (LMSD)

Common Name
Quercetin 3-(6''-caffeylgalactoside)
Systematic Name
Synonyms
LM ID
LMPK12112073
Formula
C30H26O15
Exact Mass
Calculate m/z
626.127175
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)
IHBVMUCQCZEAPW-LIIVASQWSA-N
InChi (Click to copy)
InChI=1S/C30H26O15/c31-14-9-19(36)23-20(10-14)43-28(13-3-5-16(33)18(35)8-13)29(25(23)39)45-30-27(41)26(40)24(38)21(44-30)11-42-22(37)6-2-12-1-4-15(32)17(34)7-12/h1-10,21,24,26-27,30-36,38,40-41H,11H2/b6-2+/t21-,24+,26+,27-,30+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](COC(/C=C/C4C=CC(O)=C(O)C=4)=O)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGA0033
PubChem CID
24895167

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 4
Rotatable Bonds 8
Van der Waals Molecular Volume 519.69
Topological Polar Surface Area 259.11
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 3.75
Molar Refractivity 154.81

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Created at
-
Updated at
23rd Dec 2021