Structure Database (LMSD)
Common Name
Tinctormine
Systematic Name
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Tinctormine
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
SWPZRXBZBMWKJC-OPEGSKGCSA-N
InChi (Click to copy)
InChI=1S/C27H31NO14/c29-8-13-20(35)22(37)18(28-13)19(34)12-7-15(33)17(14(32)6-3-10-1-4-11(31)5-2-10)25(40)27(12,41)26-24(39)23(38)21(36)16(9-30)42-26/h1-7,13,16,20-24,26,28-31,34-41H,8-9H2/b6-3?,19-18-/t13?,16-,20?,21-,22?,23+,24-,26-,27?/m1/s1
SMILES (Click to copy)
C1(/C(=C2\C(O)C(O)C(CO)N\2)/O)C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)(O)C(O)=C(C(C=CC2C=CC(O)=CC=2)=O)C(=O)C=1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
42
Rings
4
Aromatic Rings
1
Rotatable Bonds
7
Van der Waals Molecular Volume
525.62
Topological Polar Surface Area
280.00
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
15
logP
-0.53
Molar Refractivity
144.88
Admin
Created at
-
Updated at
5th Oct 2021