Structure Database (LMSD)

Common Name
Myricetin 3-rhamnoside-3'-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112456
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)
RPGJKSCSVDFKDH-PNJIPXQGSA-N
InChi (Click to copy)
InChI=1S/C27H30O17/c1-7-16(32)20(36)22(38)26(40-7)44-25-19(35)15-10(30)4-9(29)5-12(15)41-24(25)8-2-11(31)17(33)13(3-8)42-27-23(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)
C1C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAGGS0024
PubChem CID
102154185

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

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Created at
-
Updated at
3rd Jan 2022