Structure database (LMSD)

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LM IDLMFA07050241
Common Name3-ketocerotoyl-CoA
Systematic Name3-oxohexacosanoyl-CoA
Synonyms3-ketohexacosanoyl-CoA;3-ketohexacosanoyl-coenzyme A;3-oxocerotoyl-CoA;3-
oxohexacosanoyl-coenzyme A
Exact Mass
1159.4806 (neutral)    Calculate m/z:
FormulaC47H84N7O18P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102], Oxo fatty acids[FA0106], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110], Carbocyclic fatty acids[FA0114]
AbbrevCoA 26:1;O
PubChem CID25271602
HMDB IDHMDB0060241
CHEBI ID52977
SWISSLIPIDS IDSLM:000000589
InChIKeyVOMUIFOBQMYJPJ-CPIGOPAHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C47H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-34,36,40-42,46,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/t36-,40-,41-,42+,46-/m1/s1
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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(CC(CCCCCCCCCCCCCCCCCCCCCCC)=O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms76Rings3Aromatic Rings2Rotatable Bonds44
 van der Waals
Molecular Volume
1054.88Topological Polar
Surface Area
382.77Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
22
 logP10.48Molar
Refractivity
287.92