Structure Database (LMSD)

Common Name
Quercetin 3-sambubioside-7-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112116
Formula
C32H38O21
Exact Mass
Calculate m/z
758.190565
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)
KCEXPTPKOFCLLQ-SHXZUOBJSA-N
InChi (Click to copy)
InChI=1S/C32H38O21/c33-6-16-20(40)23(43)26(46)31(50-16)48-10-4-13(37)18-15(5-10)49-27(9-1-2-11(35)12(36)3-9)28(22(18)42)52-32-29(24(44)21(41)17(7-34)51-32)53-30-25(45)19(39)14(38)8-47-30/h1-5,14,16-17,19-21,23-26,29-41,43-46H,6-8H2/t14-,16-,17-,19+,20-,21-,23+,24+,25-,26-,29-,30+,31-,32+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)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
FL5FACGL0031
PubChem CID
44259165

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 618.77
Topological Polar Surface Area 354.79
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 21
logP 1.16
Molar Refractivity 177.08

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Created at
-
Updated at
5th Nov 2021