Structure database (LMSD)

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LM IDLMFA01160008
Common Name(2R)-2-[(1R)-1-hydroxy-17-{(1R,2R)-2-[(2R)-22-methyl-21-oxotetracontan-2-
yl]cyclopropyl}heptadecyl]hexacosanoic acid
Systematic Name(2R)-2-[(1R)-1-hydroxy-17-{(1R,2R)-2-[(2R)-22-methyl-21-oxotetracontan-2-
yl]cyclopropyl}heptadecyl]hexacosanoic acid
Synonyms-
Exact Mass
1279.3099 (neutral)    Calculate m/z:
FormulaC87H170O4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassMycolic acids [FA0116]
Alternative ClassesBranched fatty acids[FA0102], Oxo fatty acids[FA0106], Hydroxy fatty acids[FA0105], Carbocyclic fatty acids[FA0114]
PubChem CID53262302
CHEBI ID62588
InChIKeyDVNAMZNTINAEPO-YYDWZTKSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C87H170O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-33-40-46-52-58-6
4-70-76-83(87(90)91)86(89)78-72-66-60-54-48-42-36-35-39-45-51-57-63-69-75-82-79-
84(82)80(3)73-67-61-55-49-43-37-32-29-30-34-41-47-53-59-65-71-77-85(88)81(4)74-6
8-62-56-50-44-38-31-22-20-18-16-14-12-10-8-6-2/h80-84,86,89H,5-79H2,1-4H3,(H,90,
91)/t80-,81?,82-,83-,84-,86-/m1/s1
SMILESC(CCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)CCCCCCCCCC[C@@H](C)[C@H]1C[C@H]1CCCCCCCCCCC
CCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms91Rings1Aromatic Rings0Rotatable Bonds80
 van der Waals
Molecular Volume
1531.18Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP30.72Molar
Refractivity
405.58