Structure Database (LMSD)

Common Name
Hexanoyl-adenylate
Systematic Name
O-hexanoyl-adenosine monophosphate
Synonyms
LM ID
LMFA07080001
Status
Active
Exact Mass
Calculate m/z
445.136253
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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
CHEBI ID
PubChem CID

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