Structure Database (LMSD)

Common Name
Myricetin 3-(6''-galloylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12112428
Formula
C28H24O17
Exact Mass
Calculate m/z
632.101355
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)
FOMYLMGOSTVYEE-VQWYRINMSA-N
InChi (Click to copy)
InChI=1S/C28H24O17/c29-10-5-11(30)18-16(6-10)43-25(8-1-12(31)19(35)13(32)2-8)26(22(18)38)45-28-24(40)23(39)21(37)17(44-28)7-42-27(41)9-3-14(33)20(36)15(34)4-9/h1-6,17,21,23-24,28-37,39-40H,7H2/t17-,21-,23+,24-,28+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=C(O)C=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C4C=C(O)C(O)=C(O)C=4)=O)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAGGL0010
PubChem CID
5319986

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

Admin

Created at
-
Updated at
4th Jan 2022