Structure Database (LMSD)

OH OH O O OH OH OH O HO HO OH O HO O O OH OH O OH HO O
Common Name
Quercetin 3-glucosyl-(1->6)-glucosyl-(1->4)-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12112207
Formula
C33H40O21
Exact Mass
Calculate m/z
772.206215
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
NRLBTXWCRPVKIE-UIGCYNSSSA-N
InChi (Click to copy)
InChI=1S/C33H40O21/c1-9-28(53-33-26(46)23(43)20(40)17(52-33)8-48-31-25(45)22(42)19(39)16(7-34)51-31)24(44)27(47)32(49-9)54-30-21(41)18-14(38)5-11(35)6-15(18)50-29(30)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-20,22-28,31-40,42-47H,7-8H2,1H3/t9-,16+,17+,19+,20+,22-,23-,24-,25+,26+,27+,28-,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]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)O4)[C@H](C)O3)C(=O)C=2C(O)=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FL5FACGS0042
PubChem CID
10212633

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 636.07
Topological Polar Surface Area 354.79
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 21
logP 1.90
Molar Refractivity 181.60

Admin

Created at
-
Updated at
4th Jan 2022