Structure database (LMSD)

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LM IDLMFA01160025
Common NameR. ruber mycolic acid
Systematic Name3-hydroxy-2-tetradecyldotriacontanoic acid
SynonymsR. ruber mycolic acid (C46);mycolic acid (C46)
Exact Mass
692.7046 (neutral)    Calculate m/z:
FormulaC46H92O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassMycolic acids [FA0116]
Alternative ClassesHydroxy fatty acids[FA0105]
PubChem CID21524386
CHEBI ID60923
InChIKeyDKXQWQBYCTXRSN-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C46H92O3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-
31-33-35-37-39-41-43-45(47)44(46(48)49)42-40-38-36-34-32-16-14-12-10-8-6-4-2/h44
-45,47H,3-43H2,1-2H3,(H,48,49)
SMILESC(CCCCCCCCCCCCC)CCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC)C(=O)O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms49Rings0Aromatic Rings0Rotatable Bonds43
 van der Waals
Molecular Volume
828.09Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP16.37Molar
Refractivity
218.29