Structure Database (LMSD)
Common Name
13-HOTrE-d5
Systematic Name
13-OH-9Z,11E,15Z-octadecatrienoic-17,17,18,18,18-d5 acid
Synonyms
- 13-HOTE
3D model of 13-HOTrE-d5
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
synthetic construct
(#32630)
Synthetic deuterated standard
String Representations
InChiKey (Click to copy)
KLLGGGQNRTVBSU-TVADRFPNSA-N
InChi (Click to copy)
InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/i1D3,2D2
SMILES (Click to copy)
C(CCCCCCC/C=C\C=C\C(O)C/C=C\C([2H])([2H])C([2H])([2H])[2H])(=O)O
Calculated Physicochemical Properties
Heavy Atoms
21
Rings
Aromatic Rings
Rotatable Bonds
13
Van der Waals Molecular Volume
335.77
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
4.92
Molar Refractivity
88.80
Admin
Created at
22nd Jan 2025
Updated at
22nd Jan 2025