Structure Database (LMSD)
Common Name
Malyngic acid
Systematic Name
9S,12R,13S-trihydroxy-10E,15Z-Octadecadienoic acid
Synonyms
- 10,15-Octadecadienoic acid, 9,12,13-trihydroxy-, (9S,10E,12R,13S,15Z)-
LM ID
LMFA01050531
Formula
Exact Mass
Calculate m/z
328.224975
Sum Composition
Status
Active
3D model of Malyngic acid
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)
MKYUCBXUUSZMQB-OADLNGDBSA-N
InChi (Click to copy)
InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+/t15-,16-,17+/m0/s1
SMILES (Click to copy)
C(CCCCCCC[C@H](O)/C=C/[C@@H](O)[C@@H](O)C/C=C\CC)(=O)O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Lyngbya majuscula
(#158786)
Stereoselective synthesis of malyngic acid and fulgidic acid,
Tetrahedron, 2011
Tetrahedron, 2011
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
0
Aromatic Rings
0
Rotatable Bonds
14
Van der Waals Molecular Volume
355.99
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
3.66
Molar Refractivity
92.7
Admin
Created at
-
Updated at
20th Feb 2024