Structure database (LMSD)

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LM IDLMFA07080001
Common NameO-hexanoyl-adenosine monophosphate
Systematic NameO-hexanoyl-adenosine monophosphate
Synonyms-
Exact Mass
445.1363 (neutral)    Calculate m/z:
FormulaC16H24N5O8P
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl adenylates [FA0708]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110], Carbocyclic fatty acids[FA0114]
PubChem CID3246940
InChIKeyCTEJAJOBMJUFFB-YNYVPPHTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H24N5O8P/c1-2-3-4-5-10(22)29-30(25,26)27-6-9-12(23)13(24)16(28-9)21-
8-20-11-14(17)18-7-19-15(11)21/h7-9,12-13,16,23-24H,2-6H2,1H3,(H,25,26)(H2,17,18
,19)/t9-,12+,13?,16-/m1/s1
SMILESO(P(O)(=O)OC(=O)CCCCC)C[C@@H]1[C@@H](C([C@@H](O1)N1C=NC2C(=NC=NC1=2)N)O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings3Aromatic Rings2Rotatable Bonds10
 van der Waals
Molecular Volume
358.43Topological Polar
Surface Area
194.21Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
12
 logP1.58Molar
Refractivity
103.56