Structure Database (LMSD)

Common Name
Myricetin 3-glucosyl-(1->2)-rhamnoside-7-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112458
Formula
C33H40O22
Exact Mass
Calculate m/z
788.20113
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)
AGCJXRMKEHRGIH-YBAQHRTESA-N
InChi (Click to copy)
InChI=1S/C33H40O22/c1-8-18(39)25(46)30(55-32-27(48)24(45)21(42)16(7-35)53-32)33(49-8)54-29-22(43)17-11(36)4-10(50-31-26(47)23(44)20(41)15(6-34)52-31)5-14(17)51-28(29)9-2-12(37)19(40)13(38)3-9/h2-5,8,15-16,18,20-21,23-27,30-42,44-48H,6-7H2,1H3/t8-,15+,16+,18-,20+,21+,23-,24-,25+,26+,27+,30+,31+,32-,33-/m0/s1
SMILES (Click to copy)
C1C(O)=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@H](O)[C@@H](O)[C@H](C)O2)C(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAGGS0026
PubChem CID
101036570

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 644.86
Topological Polar Surface Area 375.02
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 22
logP 1.26
Molar Refractivity 183.36

Admin

Created at
-
Updated at
4th Jan 2022