Structure database (LMSD)

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LM IDLMFA01020423
Common Name12,17-dimethyl-octadecanoic acid
Systematic Name12,17-dimethyloctadecanoic acid
Synonyms12,17-diMe-18:0
Exact Mass
312.3028 (neutral)    Calculate m/z:
FormulaC20H40O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassBranched fatty acids [FA0102]
AbbrevFA 20:0
PubChem CID123475021
InChIKeyPWMANHFLJHZJJA-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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)
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SMILES
C(CCCCCCCCCCC(C)CCCCC(C)C)(=O)O
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StatusActive
ReferencesA Novel Fatty Acid, 12,17-Dimethyloctadecanoic Acid, from the Extremophile Thermogemmatispora sp. (Strain T81). M. Vyssotski, J. Ryan, K. Lagutin, H. Wong, X. Morgan and M. Stott. Lipids. Volume 47, Issue 6, June 2012, pp.601–611
https://link.springer.com/article/10.1007/s11745-012-3668-z
Calculated physicochemical properties (?):
 Heavy Atoms22Rings0Aromatic Rings0Rotatable Bonds16
 van der Waals
Molecular Volume
369.50Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP6.82Molar
Refractivity
96.28