Structure Database (LMSD)
Common Name
Mollupentin 2''-O-rhamnoside
Systematic Name
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Mollupentin 2''-O-rhamnoside
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)
LLZRWOGJPVYDHM-CZCDDCDDSA-N
InChi (Click to copy)
InChI=1S/C26H28O13/c1-9-19(32)21(34)22(35)26(37-9)39-25-20(33)15(31)8-36-24(25)18-13(29)6-12(28)17-14(30)7-16(38-23(17)18)10-2-4-11(27)5-3-10/h2-7,9,15,19-22,24-29,31-35H,8H2,1H3/t9-,15-,19-,20-,21+,22+,24-,25+,26-/m0/s1
SMILES (Click to copy)
C1(O)=C([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)CO2)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
39
Rings
5
Aromatic Rings
3
Rotatable Bonds
4
Van der Waals Molecular Volume
457.01
Topological Polar Surface Area
223.88
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
13
logP
3.06
Molar Refractivity
135.54
Admin
Created at
-
Updated at
11th Jan 2022