Structure database (LMSD)

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LM IDLMFA01160024
Common Namemethoxy mycolic acid
Systematic Name2-{1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)
cyclopropyl]octadecyl}tetracosanoic acid
Synonyms-
Exact Mass
1225.2630 (neutral)    Calculate m/z:
FormulaC83H164O4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassMycolic acids [FA0116]
Alternative ClassesBranched fatty acids[FA0102], Hydroxy fatty acids[FA0105], Methoxy fatty acids[FA0108], Carbocyclic fatty acids[FA0114]
PubChem CID45266792
CHEBI ID59233
InChIKeyKZLRXNDCHXPYTL-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C83H164O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-30-37-43-49-55-61-67-7
3-80(83(85)86)81(84)74-68-62-56-50-44-38-31-27-29-35-41-47-53-59-65-71-78-76-79(
78)72-66-60-54-48-42-36-32-33-39-45-51-57-63-69-75-82(87-4)77(3)70-64-58-52-46-4
0-34-28-22-20-18-16-14-12-10-8-6-2/h77-82,84H,5-76H2,1-4H3,(H,85,86)
SMILESC(CCCCCCCCC)CCCCCCCCC(C(CCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC
CCCCCCCC)C(=O)O)O)OC)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms87Rings1Aromatic Rings0Rotatable Bonds77
 van der Waals
Molecular Volume
1464.62Topological Polar
Surface Area
66.76Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP29.64Molar
Refractivity
388.87