Structure Database (LMSD)

HS O OH
Common Name
2-mercapto-octadecanoic acid
Systematic Name
2-mercapto-octadecanoic acid
Synonyms
  • Octadecanoic acid, 2-mercapto-
  • alpha-Mercaptostearic acid
LM ID
LMFA01130002
Formula
C18H36O2S
Exact Mass
Calculate m/z
316.243602
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]
Thia fatty acids [FA0113]
Octadecanoids [FA02]

String Representations

InChiKey (Click to copy)
FTGROEQKMLQQEP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H36O2S/c19-18(20)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-21/h21H,1-17H2,(H,19,20)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCS)(=O)O

References

Other Databases

LIPIDAT ID
5098
CHEBI ID
169800
PubChem CID
5312337

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 17
Van der Waals Molecular Volume 353.41
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.53
Molar Refractivity 95.85

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Updated at
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