Structure Database (LMSD)

Common Name
Kaempferol 3-sophoroside-7-(2''-ferulylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12111818
Formula
C43H48O24
Exact Mass
Calculate m/z
948.25356
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)
BERMBHHIFVPPBN-SGBRGZKTSA-N
InChi (Click to copy)
InChI=1S/C43H48O24/c1-59-22-10-16(2-8-20(22)48)3-9-27(50)65-39-34(56)30(52)25(14-45)63-42(39)60-19-11-21(49)28-23(12-19)61-37(17-4-6-18(47)7-5-17)38(32(28)54)66-43-40(35(57)31(53)26(15-46)64-43)67-41-36(58)33(55)29(51)24(13-44)62-41/h2-12,24-26,29-31,33-36,39-49,51-53,55-58H,13-15H2,1H3/b9-3+/t24-,25-,26-,29-,30-,31-,33+,34+,35+,36-,39-,40-,41+,42-,43+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](OC(/C=C/C3C=C(OC)C(O)=CC=3)=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](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
FL5FAAGL0096
PubChem CID
21626412

Calculated Physicochemical Properties

Heavy Atoms 67
Rings 7
Aromatic Rings 4
Rotatable Bonds 15
Van der Waals Molecular Volume 798.98
Topological Polar Surface Area 390.32
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 24
logP 3.08
Molar Refractivity 229.50

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Created at
-
Updated at
10th Dec 2021