Structure Database (LMSD)

Common Name
alpha-mycolic acid
Systematic Name
2-(1-hydroxy-16-{2-[14-(2-octadecylcyclopropyl)tetradecyl]cyclopropyl}hexadecyl)hexacosanoic acid
Synonyms
LM ID
LMFA01160021
Formula
C80H156O3
Exact Mass
Calculate m/z
1165.205445
Sum Composition
FA 80:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
PBYNMDCXAUWQCG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C80H156O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-32-40-46-52-58-64-70-78(80(82)83)79(81)71-65-59-53-47-41-33-29-31-37-43-49-55-61-67-75-73-77(75)69-63-57-51-45-39-35-34-38-44-50-56-62-68-76-72-74(76)66-60-54-48-42-36-30-27-20-18-16-14-12-10-8-6-4-2/h74-79,81H,3-73H2,1-2H3,(H,82,83)
SMILES (Click to copy)
C(CCCCCCCCC)CCCCCCCCC1CC1CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O)O

Other Databases

CHEBI ID
59235
PubChem CID
45266794

Calculated Physicochemical Properties

Heavy Atoms 83
Rings 2
Aromatic Rings 0
Rotatable Bonds 73
Van der Waals Molecular Volume 1391.57
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 28.56
Molar Refractivity 370.76

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Updated at
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