Structure Database (LMSD)

Common Name
Quercetin 3-rhamnosyl-(1->4)-rhamnoside-7-galactoside
Systematic Name
Synonyms
LM ID
LMPK12112245
Formula
C33H40O20
Exact Mass
Calculate m/z
756.2113
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)
ZYTDLBYTXKLVSV-XNFQOPQMSA-N
InChi (Click to copy)
InChI=1S/C33H40O20/c1-9-19(38)22(41)25(44)31(47-9)52-28-10(2)48-32(27(46)24(28)43)53-30-21(40)18-15(37)6-12(49-33-26(45)23(42)20(39)17(8-34)51-33)7-16(18)50-29(30)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-20,22-28,31-39,41-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,22+,23-,24-,25+,26+,27+,28-,31-,32-,33+/m0/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[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
FL5FACGS0080
PubChem CID
44259289

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 627.28
Topological Polar Surface Area 334.56
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 20
logP 2.29
Molar Refractivity 179.79

Admin

Created at
-
Updated at
28th Nov 2021