Structure Database (LMSD)

Common Name
Myricetin 3-(2''-galloylrhamnoside)
Systematic Name
Synonyms
LM ID
LMPK12112663
Formula
C29H26O16
Exact Mass
Calculate m/z
630.12209
Status
Active
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)
SFIHNCQUDFDWQA-HOQGYKEASA-N
InChi (Click to copy)
InChI=1S/C29H26O16/c1-9-20(35)24(39)27(44-28(40)11-5-16(33)22(37)17(34)6-11)29(42-9)45-26-23(38)19-13(30)7-12(41-2)8-18(19)43-25(26)10-3-14(31)21(36)15(32)4-10/h3-9,20,24,27,29-37,39H,1-2H3/t9-,20-,24+,27+,29-/m0/s1
SMILES (Click to copy)
C1C(O)=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](OC(=O)C3C=C(O)C(O)=C(O)C=3)[C@H](O)[C@@H](O)[C@H](C)O2)C(=O)C2C(O)=CC(OC)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FCGGS0003
PubChem CID
102005111

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 4
Rotatable Bonds 7
Van der Waals Molecular Volume 513.82
Topological Polar Surface Area 268.34
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 16
logP 3.81
Molar Refractivity 151.42

Admin

Created at
-
Updated at
2nd Jan 2022