Structure database (LMSD)

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LM IDLMFA01160003
Common Nameα-Semegma mycolic acid
Systematic Name2-docosyl-3-hydroxy-pentapentaconta-21E,36Z-dienoic acid
Synonyms-
Exact Mass
1123.1585 (neutral)    Calculate m/z:
FormulaC77H150O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassMycolic acids [FA0116]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
PubChem CID5282276
KEGG IDC13842
InChIKeyOTBHVUMGIGNBIY-FZQKJBIYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C77H150O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34
-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-56-58-60-62-64-66-6
8-70-72-74-76(78)75(77(79)80)73-71-69-67-65-63-61-59-57-55-24-22-20-18-16-14-12-
10-8-6-4-2/h31-32,46-47,75-76,78H,3-30,33-45,48-74H2,1-2H3,(H,79,80)/b32-31-,47-
46+
SMILESOC(=O)C(C(CCCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC)O)CCCCCCCCC
CCCCCCCCCCCCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms80Rings0Aromatic Rings0Rotatable Bonds72
 van der Waals
Molecular Volume
1359.11Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP28.01Molar
Refractivity
361.23