MiMeDB: Showing metabocard for N6-L-Threonylcarbamoyladenine 5'-monophosphate (MMDBc0057156)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-11-09 19:18:27 UTC

Update Date

2022-11-09 19:18:27 UTC

Metabolite ID

MMDBc0057156

Metabolite Identification

Common Name

N6-L-Threonylcarbamoyladenine 5'-monophosphate

Description

N(6)-L-threonylcarbamoyladenine 5'-monophosphate, also known as N(6)-L-threonylcarbamoyl-AMP, belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached. N(6)-L-threonylcarbamoyladenine 5'-monophosphate is a moderately basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05041411432D          

 39 41  0  0  1  0            999 V2000
    6.2102    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -2.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -1.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -1.6433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.2135    3.9482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -1.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3115    4.2174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   -2.0117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -1.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  1  0  0  0
  7  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 16  3  2  0  0  0  0
 16 11  1  0  0  0  0
 17  3  1  0  0  0  0
 17 12  2  0  0  0  0
 18  4  2  0  0  0  0
 18  8  1  0  0  0  0
  7 19  1  1  0  0  0
 19 15  2  0  0  0  0
 20 11  1  0  0  0  0
 20 15  1  0  0  0  0
 21  4  1  0  0  0  0
 21 12  1  0  0  0  0
 13 21  1  1  0  0  0
  5 22  1  6  0  0  0
  9 23  1  6  0  0  0
 10 24  1  6  0  0  0
 25 14  2  0  0  0  0
 26 14  1  0  0  0  0
 15 27  1  4  0  0  0
 31  2  1  0  0  0  0
 32  6  1  0  0  0  0
 32 13  1  0  0  0  0
 33 28  1  0  0  0  0
 33 29  1  0  0  0  0
 33 30  2  0  0  0  0
 33 31  1  0  0  0  0
  5 34  1  6  0  0  0
  6 35  1  6  0  0  0
  7 36  1  1  0  0  0
  9 37  1  1  0  0  0
 10 38  1  1  0  0  0
 13 39  1  6  0  0  0
M  END


  Mrv0541 05041411432D          

 39 41  0  0  1  0            999 V2000
    6.2102    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -2.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -1.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -1.6433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.2135    3.9482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -1.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3115    4.2174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   -2.0117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -1.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  1  0  0  0
  7  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 16  3  2  0  0  0  0
 16 11  1  0  0  0  0
 17  3  1  0  0  0  0
 17 12  2  0  0  0  0
 18  4  2  0  0  0  0
 18  8  1  0  0  0  0
  7 19  1  1  0  0  0
 19 15  2  0  0  0  0
 20 11  1  0  0  0  0
 20 15  1  0  0  0  0
 21  4  1  0  0  0  0
 21 12  1  0  0  0  0
 13 21  1  1  0  0  0
  5 22  1  6  0  0  0
  9 23  1  6  0  0  0
 10 24  1  6  0  0  0
 25 14  2  0  0  0  0
 26 14  1  0  0  0  0
 15 27  1  4  0  0  0
 31  2  1  0  0  0  0
 32  6  1  0  0  0  0
 32 13  1  0  0  0  0
 33 28  1  0  0  0  0
 33 29  1  0  0  0  0
 33 30  2  0  0  0  0
 33 31  1  0  0  0  0
  5 34  1  6  0  0  0
  6 35  1  6  0  0  0
  7 36  1  1  0  0  0
  9 37  1  1  0  0  0
 10 38  1  1  0  0  0
 13 39  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0057156

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](C)(O)[C@]([H])(N=C(O)NC1=C2N=CN(C2=NC=N1)[C@]1([H])O[C@]([H])(COP(O)(O)=O)[C@@]([H])(O)[C@@]1([H])O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N6O11P/c1-5(22)7(14(25)26)19-15(27)20-11-8-12(17-3-16-11)21(4-18-8)13-10(24)9(23)6(32-13)2-31-33(28,29)30/h3-7,9-10,13,22-24H,2H2,1H3,(H,25,26)(H2,28,29,30)(H2,16,17,19,20,27)/t5-,6-,7+,9-,10-,13-/m1/s1

> <INCHI_KEY>
BHFCEFYJTLMMEQ-DWVDDHQFSA-N

> <FORMULA>
C15H21N6O11P

> <MOLECULAR_WEIGHT>
492.3346

> <EXACT_MASS>
492.100592056

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
43.55336562363212

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-(N-{9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}-(C-hydroxycarbonimidoyl)amino)-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
-2.11

> <JCHEM_LOGP>
-3.7517475772588713

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4006425756902052

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2107979448762367

> <JCHEM_PKA_STRONGEST_BASIC>
2.723258603333387

> <JCHEM_POLAR_SURFACE_AREA>
262.19999999999993

> <JCHEM_REFRACTIVITY>
104.86719999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2-(N-{9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]purin-6-yl}-(C-hydroxycarbonimidoyl)amino)-3-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   34  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    6   31                                                       
CONECT    3   16   17                                                       
CONECT    4   18   21                                                       
CONECT    5    1    7   22   34                                             
CONECT    6    2    9   32   35                                             
CONECT    7    5   14   19   36                                             
CONECT    8   11   12   18                                                  
CONECT    9    6   10   23   37                                             
CONECT   10    9   13   24   38                                             
CONECT   11    8   16   20                                                  
CONECT   12    8   17   21                                                  
CONECT   13   10   21   32   39                                             
CONECT   14    7   25   26                                                  
CONECT   15   19   20   27                                                  
CONECT   16    3   11                                                       
CONECT   17    3   12                                                       
CONECT   18    4    8                                                       
CONECT   19    7   15                                                       
CONECT   20   11   15                                                       
CONECT   21    4   12   13                                                  
CONECT   22    5                                                            
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   14                                                            
CONECT   26   14                                                            
CONECT   27   15                                                            
CONECT   28   33                                                            
CONECT   29   33                                                            
CONECT   30   33                                                            
CONECT   31    2   33                                                       
CONECT   32    6   13                                                       
CONECT   33   28   29   30   31                                             
CONECT   34    5                                                            
CONECT   35    6                                                            
CONECT   36    7                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   13                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

Synonyms

Value	Source
N(6)-L-Threonylcarbamoyl-AMP	ChEBI
N(6)-L-Threonylcarbamoyladenine 5'-monophosphoric acid	Generator

Molecular Formula

C₁₅H₂₁N₆O₁₁P

Average Mass

492.3346

Monoisotopic Mass

492.100592056

IUPAC Name

(2S,3R)-2-(N-{9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}-(C-hydroxycarbonimidoyl)amino)-3-hydroxybutanoic acid

Traditional Name

(2S,3R)-2-(N-{9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]purin-6-yl}-(C-hydroxycarbonimidoyl)amino)-3-hydroxybutanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@](C)(O)[C@]([H])(N=C(O)NC1=C2N=CN(C2=NC=N1)[C@]1([H])O[C@]([H])(COP(O)(O)=O)[C@@]([H])(O)[C@@]1([H])O)C(O)=O

InChI Identifier

InChI=1S/C15H21N6O11P/c1-5(22)7(14(25)26)19-15(27)20-11-8-12(17-3-16-11)21(4-18-8)13-10(24)9(23)6(32-13)2-31-33(28,29)30/h3-7,9-10,13,22-24H,2H2,1H3,(H,25,26)(H2,28,29,30)(H2,16,17,19,20,27)/t5-,6-,7+,9-,10-,13-/m1/s1

InChI Key

BHFCEFYJTLMMEQ-DWVDDHQFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside monophosphates

Alternative Parents

Substituents

Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
N-carbamoyl-alpha-amino acid
N-carbamoyl-alpha-amino acid or derivatives
Glycosyl compound
N-glycosyl compound
Alpha-amino acid or derivatives
Monosaccharide phosphate
Imidazopyrimidine
Purine
Beta-hydroxy acid
Sugar acid
Monoalkyl phosphate
Hydroxy acid
Organic phosphoric acid derivative
Pyrimidine
Imidolactam
Monosaccharide
N-substituted imidazole
Phosphoric acid ester
Alkyl phosphate
Azole
Imidazole
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Urea
Carbonic acid derivative
Organoheterocyclic compound
Azacycle
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Alcohol
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

nucleotide-amino acid (CHEBI:45796 )
L-threonine derivative (CHEBI:45796 )

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-3.8	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	1.21	ChemAxon
pKa (Strongest Basic)	2.72	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	262.2 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	104.87 m³·mol⁻¹	ChemAxon
Polarizability	43.55 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3037598

PDB ID

T6A

ChEBI ID

74637

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for N6-L-Threonylcarbamoyladenine 5'-monophosphate (MMDBc0057156)

MOL for #<Metabolite:0x00007fece80128e0>

3D MOL for #<Metabolite:0x00007fece80128e0>

3D SDF for #<Metabolite:0x00007fece80128e0>

3D-SDF for #<Metabolite:0x00007fece80128e0>

PDB for #<Metabolite:0x00007fece80128e0>

3D PDB for #<Metabolite:0x00007fece80128e0>

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INCHI for #<Metabolite:0x00007fece80128e0>

Structure for #<Metabolite:0x00007fece80128e0>

3D Structure for #<Metabolite:0x00007fece80128e0>