Structure Database (LMSD)

Common Name
13:0(12Me,12Me)
Systematic Name
12,12-dimethyl-tridecanoic acid
Synonyms
LM ID
LMFA01020348
Formula
C15H30O2
Exact Mass
Calculate m/z
242.22458
Sum Composition
FA 15:0
Status
Curated
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
Ephydatia syriaca (#1191330)
Demospongiae (#6042)
Lipid compounds of freshwater sponges: family Spongillidae, class Demospongiae.,
Chem Phys Lipids, 2003
Pubmed ID: 12691847

String Representations

InChiKey (Click to copy)
DBYDKDYPHZLAMZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H30O2/c1-15(2,3)13-11-9-7-5-4-6-8-10-12-14(16)17/h4-13H2,1-3H3,(H,16,17)
SMILES (Click to copy)
C(CCCCCCCCCCC(C)(C)C)(=O)O

Other Databases

CHEBI ID
196025
PubChem CID
22251831

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 283.00
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.02
Molar Refractivity 73.26

Admin

Created at
-
Updated at
15th Apr 2021