Structure Database (LMSD)

Common Name
Kaempferol 3-(2''-sinapylglucoside)-7-sophoroside
Systematic Name
Synonyms
LM ID
LMPK12111824
Formula
C44H50O25
Exact Mass
Calculate m/z
978.264125
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)
JLYSGWXWSOZJMT-NLNDJUBDSA-N
InChi (Click to copy)
InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)26(15-47)66-44(40)68-39-33(55)28-20(49)11-19(12-21(28)63-38(39)17-4-6-18(48)7-5-17)62-43-41(36(58)32(54)25(14-46)65-43)69-42-37(59)34(56)30(52)24(13-45)64-42/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3/b8-3+/t24-,25-,26-,30-,31-,32-,34+,35+,36+,37-,40-,41-,42+,43-,44+/m1/s1
SMILES (Click to copy)
C1(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)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](OC(/C=C/C4C=C(OC)C(O)=C(OC)C=4)=O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGL0102
PubChem CID
44258896

Calculated Physicochemical Properties

Heavy Atoms 69
Rings 7
Aromatic Rings 4
Rotatable Bonds 16
Van der Waals Molecular Volume 825.07
Topological Polar Surface Area 399.55
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 25
logP 3.09
Molar Refractivity 236.05

Admin

Created at
-
Updated at
10th Dec 2021