Structure database (LMSD)

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LM IDLMFA01160016
Common Name(2R)-2-{(1R)-1-hydroxy-12-[(1R,2S)-2-{14-[(1R,2S)-2-
icosylcyclopropyl]tetradecyl}cyclopropyl]dodecyl}hexacosanoic acid
Systematic Name(2R)-2-{(1R)-1-hydroxy-12-[(1R,2S)-2-{14-[(1R,2S)-2-
icosylcyclopropyl]tetradecyl}cyclopropyl]dodecyl}hexacosanoic acid
Synonyms-
Exact Mass
1137.1741 (neutral)    Calculate m/z:
FormulaC78H152O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassMycolic acids [FA0116]
Alternative ClassesHydroxy fatty acids[FA0105], Carbocyclic fatty acids[FA0114]
PubChem CID53262350
CHEBI ID62584
InChIKeyUJPOZISPJYFURI-BWMTUFAZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C78H152O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-38-44-50-56
-62-68-76(78(80)81)77(79)69-63-57-51-45-39-43-49-55-61-67-75-71-74(75)66-60-54-4
8-42-37-34-33-36-41-47-53-59-65-73-70-72(73)64-58-52-46-40-35-31-29-27-22-20-18-
16-14-12-10-8-6-4-2/h72-77,79H,3-71H2,1-2H3,(H,80,81)/t72-,73+,74-,75+,76+,77+/m
0/s1
SMILESC(CCCCCCCCCCC)CCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCC[C@H]([
C@@H](CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms81Rings2Aromatic Rings0Rotatable Bonds71
 van der Waals
Molecular Volume
1356.97Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP27.78Molar
Refractivity
361.53