Structure Database (LMSD)

O HO OH OH O N O N NH 2 N N O O P
Common Name
Hexanoyl-adenylate
Systematic Name
O-hexanoyl-adenosine monophosphate
Synonyms
LM ID
LMFA07080001
Formula
C16H24N5O8P
Exact Mass
Calculate m/z
445.136253
Sum Composition
AMP 6:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acyl adenylates [FA0708]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
CTEJAJOBMJUFFB-RVXWVPLUSA-N
InChi (Click to copy)
InChI=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
SMILES (Click to copy)
N1(C2=C(C(=NC=N2)N)N=C1)[C@H]1[C@H](O)[C@H](O)[C@@H](COP(O)(=O)OC(=O)CCCCC)O1

References

Other Databases

KEGG ID
C13825
CHEBI ID
34897
PubChem CID
656756

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 2
Rotatable Bonds 10
Van der Waals Molecular Volume 358.43
Topological Polar Surface Area 194.21
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 13
logP 1.58
Molar Refractivity 103.56

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Created at
-
Updated at
11th Jul 2022