Structure Database (LMSD)

Common Name
12,16-dimethyl-heptadecanoic acid
Systematic Name
12,16-dimethylheptadecanoic acid
Synonyms
LM ID
LMFA01020417
Formula
C19H38O2
Exact Mass
Calculate m/z
298.28718
Sum Composition
FA 19:0
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
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

String Representations

InChiKey (Click to copy)
WWTFVKQWMIPRIU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H38O2/c1-17(2)13-12-15-18(3)14-10-8-6-4-5-7-9-11-16-19(20)21/h17-18H,4-16H2,1-3H3,(H,20,21)
SMILES (Click to copy)
C(CCCCCCCCCCC(C)CCCC(C)C)(=O)O

Other Databases

PubChem CID
22252003

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 352.20
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.43
Molar Refractivity 91.66

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Updated at
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