Structure Database (LMSD)

Common Name
17:1(6)(9Me)
Systematic Name
9-methyl-6-heptadecenoic acid
Synonyms
LM ID
LMFA01020373
Formula
C18H34O2
Exact Mass
Calculate m/z
282.25588
Sum Composition
FA 18:1
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]
Unsaturated fatty acids [FA0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Baikalospongia bacillifera (#83851)
Demospongiae (#6042)
Lipid compounds of freshwater sponges: family Spongillidae, class Demospongiae.,
Chem Phys Lipids, 2003
Pubmed ID: 12691847

String Representations

InChiKey (Click to copy)
QQHLKKIONMSFBT-XFXZXTDPSA-N
InChi (Click to copy)
InChI=1S/C18H34O2/c1-3-4-5-6-8-11-14-17(2)15-12-9-7-10-13-16-18(19)20/h9,12,17H,3-8,10-11,13-16H2,1-2H3,(H,19,20)/b12-9-
SMILES (Click to copy)
C(CCCC/C=C\CC(C)CCCCCCCC)(=O)O

Other Databases

CHEBI ID
196205
PubChem CID
52921788

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 332.26
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.96
Molar Refractivity 87.02

Admin

Created at
-
Updated at
-