Structure Database (LMSD)

Common Name
12,17-dimethyl-octadecanoic acid
Systematic Name
12,17-dimethyloctadecanoic acid
Synonyms
  • 12,17-diMe-18:0
LM ID
LMFA01020423
Formula
C20H40O2
Exact Mass
Calculate m/z
312.30283
Sum Composition
FA 20:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
PWMANHFLJHZJJA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H40O2/c1-18(2)14-12-13-16-19(3)15-10-8-6-4-5-7-9-11-17-20(21)22/h18-19H,4-17H2,1-3H3,(H,21,22)
SMILES (Click to copy)
C(CCCCCCCCCCC(C)CCCCC(C)C)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Thermogemmatispora sp. (#1968838)
Ktedonobacteria (#388447)
A novel fatty acid, 12,17-dimethyloctadecanoic acid, from the extremophile Thermogemmatispora sp. (Strain T81).,
Lipids, 2012
Pubmed ID: 22476737

Other Databases

PubChem CID
123475021

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 369.50
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.82
Molar Refractivity 96.28

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Created at
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Updated at
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