Structure Database (LMSD)

Common Name
Kaempferol 3-sophoroside-7-cellobioside
Systematic Name
Synonyms
LM ID
LMPK12111934
Formula
C39H50O26
Exact Mass
Calculate m/z
934.25904
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)
ARCGCLWCGQKSSN-RJFCLQTLSA-N
InChi (Click to copy)
InChI=1S/C39H50O26/c40-7-16-21(46)25(50)29(54)37(59-16)63-33-19(10-43)62-36(31(56)28(33)53)57-13-5-14(45)20-15(6-13)58-32(11-1-3-12(44)4-2-11)34(24(20)49)64-39-35(27(52)23(48)18(9-42)61-39)65-38-30(55)26(51)22(47)17(8-41)60-38/h1-6,16-19,21-23,25-31,33,35-48,50-56H,7-10H2/t16-,17-,18-,19-,21-,22-,23-,25+,26+,27+,28-,29-,30-,31-,33-,35-,36-,37+,38+,39+/m1/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(=O)C2C(O)=CC(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)O4)[C@@H](CO)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAAGS0099
PubChem CID
100953249

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 7
Aromatic Rings 3
Rotatable Bonds 13
Van der Waals Molecular Volume 771.46
Topological Polar Surface Area 436.01
Hydrogen Bond Donors 16
Hydrogen Bond Acceptors 26
logP 0.64
Molar Refractivity 217.61

Admin

Created at
-
Updated at
10th Dec 2021