Structure database (LMSD)

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LM IDLMFA01160018
Common Name(2R)-2-{(1R)-1-hydroxy-16-[(1R,2S)-2-(20-methyl-19-oxooctatriacontyl)
cyclopropyl]hexadecyl}hexacosanoic acid
Systematic Name(2R)-2-{(1R)-1-hydroxy-16-[(1R,2S)-2-(20-methyl-19-oxooctatriacontyl)
cyclopropyl]hexadecyl}hexacosanoic acid
Synonyms-
Exact Mass
1237.2630 (neutral)    Calculate m/z:
FormulaC84H164O4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassMycolic acids [FA0116]
Alternative ClassesBranched fatty acids[FA0102], Oxo fatty acids[FA0106], Hydroxy fatty acids[FA0105], Carbocyclic fatty acids[FA0114]
PubChem CID44247645
CHEBI ID62586
InChIKeyYVKMSRXZEVQXKZ-KDCFMQBJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C84H164O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-32-38-44-50-56-6
2-68-74-81(84(87)88)83(86)76-70-64-58-52-46-40-34-37-43-49-55-61-67-73-80-77-79(
80)72-66-60-54-48-42-36-31-28-29-33-39-45-51-57-63-69-75-82(85)78(3)71-65-59-53-
47-41-35-30-21-19-17-15-13-11-9-7-5-2/h78-81,83,86H,4-77H2,1-3H3,(H,87,88)/t78?,
79-,80+,81+,83+/m0/s1
SMILESC(CCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)CCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCC[C@H]
([C@@H](CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms88Rings1Aromatic Rings0Rotatable Bonds78
 van der Waals
Molecular Volume
1479.28Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP29.69Molar
Refractivity
391.80