Structure Database (LMSD)

O OH OH
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
LM ID
LMFA01160016
Formula
C78H152O3
Exact Mass
Calculate m/z
1137.174145
Sum Composition
FA 78:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Mycolic acids [FA0116]
Hydroxy fatty acids [FA0105]
Carbocyclic fatty acids [FA0114]

String Representations

InChiKey (Click to copy)
UJPOZISPJYFURI-BWMTUFAZSA-N
InChi (Click to copy)
InChI=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)66-60-54-48-42-37-34-33-36-41-47-53-59-65-73-70-72(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+/m0/s1
SMILES (Click to copy)
C(CCCCCCCCCCC)CCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O)O

References

Other Databases

CHEBI ID
62584
PubChem CID
53262350

Calculated Physicochemical Properties

Heavy Atoms 81
Rings 2
Aromatic Rings 0
Rotatable Bonds 71
Van der Waals Molecular Volume 1356.97
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 27.78
Molar Refractivity 361.53

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Created at
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Updated at
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