Structure Database (LMSD)

Common Name
9S-HHTrE
Systematic Name
9S-hydroxy-6Z,10E,12Z-hexadecatrienoic acid
Synonyms
LM ID
LMFA01050562
Formula
C16H26O3
Exact Mass
Calculate m/z
266.188195
Sum Composition
FA 16:3;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]

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)
UNKABLLGTHOOAP-FJQSMFNXSA-N
InChi (Click to copy)
InChI=1S/C16H26O3/c1-2-3-4-6-9-12-15(17)13-10-7-5-8-11-14-16(18)19/h4,6-7,9-10,12,15,17H,2-3,5,8,11,13-14H2,1H3,(H,18,19)/b6-4-,10-7-,12-9+/t15-/m1/s1
SMILES (Click to copy)
C(CCCC/C=C\C[C@H](O)/C=C/C=C\CCC)(=O)O

Other Databases

PubChem CID
92034529

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 301.17
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 4.14
Molar Refractivity 79.57

Admin

Created at
19th May 2020
Updated at
20th May 2020