Structure Database (LMSD)

Common Name
Quercetin 3-rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112108
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)
ZKLZXRYXKRWGQP-RHZMNZKUSA-N
InChi (Click to copy)
InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(48-9)53-30-25(44)20(39)10(2)49-33(30)47-8-17-21(40)24(43)27(46)32(51-17)52-29-22(41)18-15(37)6-12(34)7-16(18)50-28(29)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21+,23+,24-,25+,26+,27+,30+,31-,32-,33+/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGL0023
PubChem CID
10283929

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 2.65
Molar Refractivity 179.70

Admin

Created at
-
Updated at
4th Jan 2022