Structure database (LMSD)

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LM IDLMFA01160015
Common Name(2R)-2-[(1R)-1-hydroxy-19-{(1R,2R)-2-[(2R,19S,20S)-19-methoxy-20-
methyloctatriacontan-2-yl]cyclopropyl}nonadecyl]hexacosanoic acid
Systematic Name(2R)-2-[(1R)-1-hydroxy-19-{(1R,2R)-2-[(2R,19S,20S)-19-methoxy-20-
methyloctatriacontan-2-yl]cyclopropyl}nonadecyl]hexacosanoic acid
Synonyms-
Exact Mass
1295.3412 (neutral)    Calculate m/z:
FormulaC88H174O4
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 CID53262313
CHEBI ID62594
InChIKeyWKMCKGUOFOKHPR-DYTYEKQISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C88H174O4/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-34-41-47-53-59-
65-71-77-84(88(90)91)86(89)78-72-66-60-54-48-42-35-31-30-33-40-46-52-58-64-70-76
-83-80-85(83)81(3)74-68-62-56-50-44-38-36-37-43-49-55-61-67-73-79-87(92-5)82(4)7
5-69-63-57-51-45-39-32-23-21-19-17-15-13-11-9-7-2/h81-87,89H,6-80H2,1-5H3,(H,90,
91)/t81-,82+,83-,84-,85-,86-,87+/m1/s1
SMILESC(CCCCCCCC[C@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC)CCCCCCC[C@@H](C)[C@H]1C[C@H]1CCCC
CCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms92Rings1Aromatic Rings0Rotatable Bonds81
 van der Waals
Molecular Volume
1551.12Topological Polar
Surface Area
66.76Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP31.45Molar
Refractivity
411.88