Structure Database (LMSD)
Common Name
9S-HpHtrE
Systematic Name
9S-hydroperoxy-6Z,10E,12Z-hexadecatrienoic acid
Synonyms
LM ID
LMFA01040075
Formula
Exact Mass
Calculate m/z
282.18311
Sum Composition
Status
Active
3D model of 9S-HpHtrE
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)
AUZJQVBAOHTWPL-FJQSMFNXSA-N
InChi (Click to copy)
InChI=1S/C16H26O4/c1-2-3-4-6-9-12-15(20-19)13-10-7-5-8-11-14-16(17)18/h4,6-7,9-10,12,15,19H,2-3,5,8,11,13-14H2,1H3,(H,17,18)/b6-4-,10-7-,12-9+/t15-/m1/s1
SMILES (Click to copy)
C(CCCC/C=C\C[C@H](OO)/C=C/C=C\CCC)(=O)O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Skeletonema marinoi
(#267567)
Coscinodiscophyceae
(#33836)
LOX-induced lipid peroxidation mechanism responsible for the detrimental effect of marine diatoms on zooplankton grazers.,
Chembiochem, 2007
Chembiochem, 2007
Pubmed ID:
17886321
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
20
Rings
0
Aromatic Rings
0
Rotatable Bonds
12
Van der Waals Molecular Volume
309.96
Topological Polar Surface Area
66.76
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
4.81
Molar Refractivity
80.93
Admin
Created at
19th May 2020
Updated at
29th Mar 2024