Structure Database (LMSD)

Common Name
Myricetin 3-galactoside-3'-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12112415
Formula
C27H30O17
Exact Mass
Calculate m/z
626.148305
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)
IGWWQFFTCVTNTO-VQUFUSDISA-N
InChi (Click to copy)
InChI=1S/C27H30O17/c1-7-16(32)20(36)22(38)26(40-7)42-13-3-8(2-11(31)17(13)33)24-25(19(35)15-10(30)4-9(29)5-12(15)41-24)44-27-23(39)21(37)18(34)14(6-28)43-27/h2-5,7,14,16,18,20-23,26-34,36-39H,6H2,1H3/t7-,14+,16-,18-,20+,21-,22+,23+,26-,27-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)C(O)=C(O)C=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAGGA0004
PubChem CID
102154184

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 509.47
Topological Polar Surface Area 293.80
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 17
logP 1.72
Molar Refractivity 147.68

Admin

Created at
-
Updated at
12th Nov 2021