Structure Database (LMSD)

Common Name
Isostearic acid
Systematic Name
16-methyl-heptadecanoic acid
Synonyms
  • 16-methyl margaric acid
  • Isooctadecanoic acid
LM ID
LMFA01020014
Status
Active
Exact Mass
Calculate m/z
284.27153
Formula
C18H36O2
Abbrev
FA 18:0
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

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)
XDOFQFKRPWOURC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)
SMILES (Click to copy)
C(CCCCCC(C)C)CCCCCCCCC(=O)O

References

Other Databases

HMDB ID
HMDB0031066
CHEBI ID
84896
LIPIDBANK ID
DFA0239
PubChem CID
21859
PlantFA ID
10206

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 334.90
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.19
Molar Refractivity 87.11

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Updated at
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