Structure Database (LMSD)

Common Name
9S-HpHtrE
Systematic Name
9S-hydroperoxy-6Z,10E,12Z-hexadecatrienoic acid
Synonyms
LM ID
LMFA01040075
Formula
C16H26O4
Exact Mass
Calculate m/z
282.18311
Sum Composition
FA 16:3;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Hydroperoxy fatty acids [FA0104]

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
Pubmed ID: 17886321

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

Other Databases

PubChem CID
171119172

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