Structure Database (LMSD)

O HO HO HO OH HO HO HO O O O O O OH OH OH OH
Common Name
Myricetin 7-(6''-galloylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12112464
Formula
C28H24O17
Exact Mass
Calculate m/z
632.101355
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
MZDFJFBTVPXCAQ-NHSGRUFFSA-N
InChi (Click to copy)
InChI=1S/C28H24O17/c29-11-5-10(6-16-18(11)22(37)24(39)26(44-16)8-1-12(30)19(34)13(31)2-8)43-28-25(40)23(38)21(36)17(45-28)7-42-27(41)9-3-14(32)20(35)15(33)4-9/h1-6,17,21,23,25,28-36,38-40H,7H2/t17-,21-,23+,25-,28-/m1/s1
SMILES (Click to copy)
C1C(O)=C(O)C(O)=CC=1C1=C(O)C(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C4C=C(O)C(O)=C(O)C=4)O3)=CC=2O1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FL5FAGGS0032
PubChem CID
100968216

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 4
Rotatable Bonds 7
Van der Waals Molecular Volume 505.31
Topological Polar Surface Area 299.57
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 17
logP 2.76
Molar Refractivity 148.43

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Created at
-
Updated at
3rd Jan 2022