Structure Database (LMSD)
Systematic Name
12R,13R-dihydroxy-eicosa-5Z,8Z,10E,14Z,17Z-pentaenoic acid
Synonyms
LM ID
LMFA03070060
Formula
Exact Mass
Calculate m/z
334.21441
Sum Composition
Status
Active
3D model of
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
String Representations
InChiKey (Click to copy)
XJVATZRQYYFGGW-BTVANTHESA-N
InChi (Click to copy)
InChI=1S/C20H30O4/c1-2-3-4-9-12-15-18(21)19(22)16-13-10-7-5-6-8-11-14-17-20(23)24/h3-4,6-8,10,12-13,15-16,18-19,21-22H,2,5,9,11,14,17H2,1H3,(H,23,24)/b4-3-,8-6-,10-7-,15-12-,16-13+/t18-,19-/m1/s1
SMILES (Click to copy)
C(CCC/C=C\C/C=C\C=C\[C@@H](O)[C@H](O)/C=C\C/C=C\CC)(=O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
0
Aromatic Rings
0
Rotatable Bonds
13
Van der Waals Molecular Volume
373.88
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
4.51
Molar Refractivity
99.75
Admin
Created at
15th Nov 2020
Updated at
15th Nov 2020