Structure Database (LMSD)
Common Name
Safflor yellow A
Systematic Name
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Safflor yellow A
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
String Representations
InChiKey (Click to copy)
YKDBQWHZEDSTAI-WGLDKAKHSA-N
InChi (Click to copy)
InChI=1S/C27H30O15/c28-7-12-17(33)20(36)23-22(40-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(38)27(39,25(15)42-23)26-21(37)19(35)16(32)13(8-29)41-26/h1-6,12-13,16-17,19-23,26,28-30,32-33,35-39H,7-8H2/b6-3+/t12?,13-,16-,17-,19+,20+,21-,22+,23?,26-,27?/m1/s1
SMILES (Click to copy)
C1([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)(O)C(O)=C(C(/C=C/C2=CC=C(O)C=C2)=O)C(=O)C2[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3OC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
42
Rings
5
Aromatic Rings
1
Rotatable Bonds
6
Van der Waals Molecular Volume
513.69
Topological Polar Surface Area
270.34
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
15
logP
-0.20
Molar Refractivity
141.80
Admin
Created at
-
Updated at
5th Oct 2021