Structure Database (LMSD)

Common Name
Kaempferol 3-sophorotrioside-7-glucoside
Systematic Name
Synonyms
LM ID
LMPK12111776
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)
HMXKVNAQDJJUTH-XLKVXQNYSA-N
InChi (Click to copy)
InChI=1S/C39H50O26/c40-7-16-21(46)26(51)30(55)36(59-16)57-13-5-14(45)20-15(6-13)58-32(11-1-3-12(44)4-2-11)33(25(20)50)63-38-35(29(54)24(49)18(9-42)61-38)65-39-34(28(53)23(48)19(10-43)62-39)64-37-31(56)27(52)22(47)17(8-41)60-37/h1-6,16-19,21-24,26-31,34-49,51-56H,7-10H2/t16-,17-,18-,19-,21-,22-,23-,24-,26+,27+,28+,29+,30-,31-,34-,35-,36-,37+,38+,39+/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=CC(O)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)[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

Other Databases

METABOLOMICS ID
FL5FAAGL0054
PubChem CID
101358185

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

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Created at
-
Updated at
10th Dec 2021