Structure database (LMSD)

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LM IDLMFA01160014
Common Name(2R)-2-[(1R)-1-hydroxy-18-{(1S,2R)-2-[(17S,18S)-17-methoxy-18-
methylhexatriacontyl]cyclopropyl}octadecyl]hexacosanoic acid
Systematic Name(2R)-2-[(1R)-1-hydroxy-18-{(1S,2R)-2-[(17S,18S)-17-methoxy-18-
methylhexatriacontyl]cyclopropyl}octadecyl]hexacosanoic acid
Synonyms-
Exact Mass
1253.2943 (neutral)    Calculate m/z:
FormulaC85H168O4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassMycolic acids [FA0116]
Alternative ClassesBranched fatty acids[FA0102], Hydroxy fatty acids[FA0105], Methoxy fatty acids[FA0108], Carbocyclic fatty acids[FA0114]
PubChem CID53262371
CHEBI ID62593
InChIKeyAAIWMXAOKUXQTP-XAJBLSMSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C85H168O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-32-39-45-51-57-6
3-69-75-82(85(87)88)83(86)76-70-64-58-52-46-40-33-29-31-37-43-49-55-61-67-73-80-
78-81(80)74-68-62-56-50-44-38-34-35-41-47-53-59-65-71-77-84(89-4)79(3)72-66-60-5
4-48-42-36-30-22-20-18-16-14-12-10-8-6-2/h79-84,86H,5-78H2,1-4H3,(H,87,88)/t79-,
80-,81+,82+,83+,84-/m0/s1
SMILESC(CCCCCCC[C@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC)CCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCC
CCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms89Rings1Aromatic Rings0Rotatable Bonds79
 van der Waals
Molecular Volume
1499.22Topological Polar
Surface Area
66.76Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP30.43Molar
Refractivity
398.10