Structure Database (LMSD)
Common Name
Kaempferol 3-neohesperidoside-7-(6''-malonylglucoside)
Systematic Name
Synonyms
3D model of Kaempferol 3-neohesperidoside-7-(6''-malonylglucoside)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
String Representations
InChiKey (Click to copy)
GFYBKTBIGUBCIT-ZKZVDPFISA-N
InChi (Click to copy)
InChI=1S/C37H44O24/c1-12-23(44)27(48)30(51)35(55-12)61-34-29(50)24(45)18(9-38)58-37(34)60-33-26(47)22-16(40)6-15(7-17(22)57-32(33)13-2-4-14(39)5-3-13)56-36-31(52)28(49)25(46)19(59-36)10-53-11-54-21(43)8-20(41)42/h2-7,12,18-19,23-25,27-31,34-40,44-46,48-52H,8-11H2,1H3,(H,41,42)/t12-,18+,19+,23-,24+,25+,27+,28-,29-,30+,31+,34+,35-,36+,37-/m0/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](C)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](COCOC(=O)CC(=O)O)O3)=CC=2O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
61
Rings
6
Aromatic Rings
3
Rotatable Bonds
15
Van der Waals Molecular Volume
726.36
Topological Polar Surface Area
387.16
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
24
logP
1.85
Molar Refractivity
202.11
Admin
Created at
-
Updated at
7th Jan 2022