Structure database (LMSD)

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LM IDLMFA01160098
Common Name2-docosyl-3-hydroxy-28,29-epoxy-30-methyl-hexatetracontanoic acid
Systematic Name2-docosyl-3-hydroxy-28,29-epoxy-30-methyl-hexatetracontanoic acid
Synonyms-
Exact Mass
1029.0439 (neutral)    Calculate m/z:
FormulaC69H136O4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassMycolic acids [FA0116]
AbbrevFA 69:1;O2
PubChem CID-
InChIKeyRQGXOBSSHVDVRY-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C69H136O4/c1-4-6-8-10-12-14-16-18-20-21-22-27-30-33-37-41-45-49-53-57-61-65(69(71)72)66(70)62-58-54-50-46-42-38-34-31-28-25-23-24-26-29-32-35-39-43-47-51-55-59-63-67-68(73-67)64(3)60-56-52-48-44-40-36-19-17-15-13-11-9-7-5-2/h64-68,70H,4-63H2,1-3H3,(H,71,72)
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SMILES
C(CCCCCCCCCCCCCCCCC1OC1C(C)CCCCCCCCCCCCCCCC)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms73Rings1Aromatic Rings0Rotatable Bonds64
 van der Waals
Molecular Volume
1222.42Topological Polar
Surface Area
70.06Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP24.76Molar
Refractivity
324.86