Structure database (LMSD)

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LM IDLMFA01160004
Common Name(20E)-2-docosyl-3-hydroxy-39-(nonadecan-2-yloxy)-39-oxononatriacont-20-enoic
acid
Systematic Name(20E)-2-docosyl-3-hydroxy-39-(nonadecan-2-yloxy)-39-oxononatriacont-20-enoic
acid
Synonyms-
Exact Mass
1197.1953 (neutral)    Calculate m/z:
FormulaC80H156O5
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassMycolic acids [FA0116]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
PubChem CID45480554
CHEBI ID59476
InChIKeyGSDWNFKYFGGJJH-WCWDXBQESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C80H156O5/c1-4-6-8-10-12-14-16-18-20-21-22-38-41-45-49-53-57-61-65-69-7
3-77(80(83)84)78(81)74-70-66-62-58-54-50-46-42-39-36-34-32-30-28-26-24-23-25-27-
29-31-33-35-37-40-43-47-51-55-59-63-67-71-75-79(82)85-76(3)72-68-64-60-56-52-48-
44-19-17-15-13-11-9-7-5-2/h23-24,76-78,81H,4-22,25-75H2,1-3H3,(H,83,84)/b24-23+
SMILESOC(=O)C(CCCCCCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCCCCCCC(=O)OC
(C)CCCCCCCCCCCCCCCCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms85Rings0Aromatic Rings0Rotatable Bonds76
 van der Waals
Molecular Volume
1428.59Topological Polar
Surface Area
83.83Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP28.46Molar
Refractivity
377.39