Structure Database (LMSD)

Common Name
(2R)-2-[(1R)-1-hydroxy-16-{(1S,2R)-2-[(20S)-20-methyl-19-oxooctatriacontyl]cyclopropyl}hexadecyl]hexacosanoic acid
Systematic Name
(2R)-2-[(1R)-1-hydroxy-16-{(1S,2R)-2-[(20S)-20-methyl-19-oxooctatriacontyl]cyclopropyl}hexadecyl]hexacosanoic acid
Synonyms
LM ID
LMFA01160007
Formula
C84H164O4
Exact Mass
Calculate m/z
1237.26296
Sum Composition
FA 84:2;O2
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]
Branched fatty acids [FA0102]
Oxo fatty acids [FA0106]
Hydroxy fatty acids [FA0105]
Carbocyclic fatty acids [FA0114]

String Representations

InChiKey (Click to copy)
YVKMSRXZEVQXKZ-PKFBDJRRSA-N
InChi (Click to copy)
InChI=1S/C84H164O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-32-38-44-50-56-62-68-74-81(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
SMILES (Click to copy)
C(CCCCCCCC(=O)[C@@H](C)CCCCCCCCCCCCCCCCCC)CCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O)O

Other Databases

CHEBI ID
62587
PubChem CID
53262357

Calculated Physicochemical Properties

Heavy Atoms 88
Rings 1
Aromatic Rings 0
Rotatable Bonds 78
Van der Waals Molecular Volume 1479.28
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 29.69
Molar Refractivity 391.80

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Created at
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Updated at
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