Structure Database (LMSD)

Common Name
Quercetin 3-sambubioside-7-rhamnoside
Systematic Name
Synonyms
  • Quercetin 3-xylosyl-(1->2)-glucoside-7-rhamoside
LM ID
LMPK12112117
Formula
C32H38O20
Exact Mass
Calculate m/z
742.19565
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)
QJAVZIMXEARWKQ-IVVJKAAASA-N
InChi (Click to copy)
InChI=1S/C32H38O20/c1-9-19(38)23(42)26(45)31(47-9)48-11-5-14(36)18-16(6-11)49-27(10-2-3-12(34)13(35)4-10)28(22(18)41)51-32-29(24(43)21(40)17(7-33)50-32)52-30-25(44)20(39)15(37)8-46-30/h2-6,9,15,17,19-21,23-26,29-40,42-45H,7-8H2,1H3/t9-,15+,17+,19-,20-,21+,23+,24-,25+,26+,29+,30-,31-,32-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGL0032
PubChem CID
101621376

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 6
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 609.98
Topological Polar Surface Area 334.56
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 20
logP 1.90
Molar Refractivity 175.18

Admin

Created at
-
Updated at
5th Nov 2021