Structure database (LMSD)

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LM IDLMFA07050327
Common NameCerotoyl-CoA
Systematic NameHexacosanoyl-CoA
SynonymsC26:0-CoA;C26:0-coenzyme A; cerotoyl-coenzyme A;hexacosanoyl-CoA (N-C26:0CoA)
;hexacosanoyl-coenzyme A
Exact Mass
1145.5014 (neutral)    Calculate m/z:
FormulaC47H86N7O17P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110], Carbocyclic fatty acids[FA0114]
PubChem CID25246198
HMDB IDHMDB06459
CHEBI ID52966
InChIKeyFHLYYFPJDVYWQH-CPIGOPAHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23
-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)
71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52
-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,6
6)(H2,48,51,52)(H2,60,61,62)/t36-,40-,41-,42+,46-/m1/s1
SMILES[C@@H]1([C@H](O)[C@H](OP(=O)(O)O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)([C@@H](O)C(=O)
NCCC(=O)NCCSC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms75Rings3Aromatic Rings2Rotatable Bonds44
 van der Waals
Molecular Volume
1048.73Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP11.30Molar
Refractivity
287.53