Structure Database (LMSD)

Common Name
Kaempferol 3-sophoroside-4'-glucoside
Systematic Name
Synonyms
LM ID
LMPK12111771
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)
RZNSRWIUKKNVLV-JGPRCQAHSA-N
InChi (Click to copy)
InChI=1S/C33H40O21/c34-7-15-19(39)23(43)26(46)31(50-15)48-12-3-1-10(2-4-12)28-29(22(42)18-13(38)5-11(37)6-14(18)49-28)53-33-30(25(45)21(41)17(9-36)52-33)54-32-27(47)24(44)20(40)16(8-35)51-32/h1-6,15-17,19-21,23-27,30-41,43-47H,7-9H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,30-,31-,32+,33+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](CO)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
FL5FAAGL0049
PubChem CID
44258843

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 6
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 636.07
Topological Polar Surface Area 354.79
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 21
logP 1.10
Molar Refractivity 181.93

Admin

Created at
-
Updated at
10th Dec 2021