Structure Database (LMSD)

Common Name
sufac#2
Systematic Name
13-methyl-9-(sulfooxy)tetradecanoic acid
Synonyms
LM ID
LMFA01020437
Formula
C15H30O6S
Exact Mass
Calculate m/z
338.176312
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pristionchus pacificus (#54126)
Chromadorea (#119089)
Predator-secreted sulfolipids induce defensive responses in C. elegans.,
Nat Commun, 2018
Pubmed ID: 29555902

String Representations

InChiKey (Click to copy)
LOHIJOXSSYNSKH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H30O6S/c1-13(2)9-8-11-14(21-22(18,19)20)10-6-4-3-5-7-12-15(16)17/h13-14H,3-12H2,1-2H3,(H,16,17)(H,18,19,20)
SMILES (Click to copy)
C(CCCCCCCC(OS(=O)(=O)O)CCCC(C)C)(=O)O

Other Databases

PubChem CID
171121192
SMID ID
sufac#2

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 336.67
Topological Polar Surface Area 100.90
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 5.35
Molar Refractivity 85.48

Admin

Created at
15th Jun 2020
Updated at
29th Mar 2024