Structure database (LMSD)

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LM IDLMFA01160005
Common Name(2R)-2-[(1R)-1-hydroxy-16-{(1R,2S)-2-[(20S)-20-methyl-19-
oxooctatriacontyl]cyclopropyl}hexadecyl]hexacosanoic acid
Systematic Name(2R)-2-[(1R)-1-hydroxy-16-{(1R,2S)-2-[(20S)-20-methyl-19-
oxooctatriacontyl]cyclopropyl}hexadecyl]hexacosanoic acid
Synonyms-
Exact Mass
1239.2786 (neutral)    Calculate m/z:
FormulaC84H166O4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassMycolic acids [FA0116]
Alternative ClassesBranched fatty acids[FA0102], Hydroxy fatty acids[FA0105], Carbocyclic fatty acids[FA0114]
PubChem CID53262346
CHEBI ID62596
InChIKeyLQRWPROGZHUOSE-ZTRAQNFOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C84H166O4/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/h78-83,85-86H,4-77H2,1-3H3,(H,87,88)/t78-,
79-,80+,81+,82-,83+/m0/s1
SMILESC(CCCCCCC[C@H](O)[C@@H](C)CCCCCCCCCCCCCCCCCC)CCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCC
CCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms88Rings1Aromatic Rings0Rotatable Bonds78
 van der Waals
Molecular Volume
1481.92Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP29.77Molar
Refractivity
393.31