MiMeDB: Showing metabocard for ADP-5-ethyl-4-methylthiazole-2-carboxylate (MMDBc0052849)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-05-16 21:06:59 UTC

Update Date

2022-09-01 02:19:31 UTC

Metabolite ID

MMDBc0052849

Metabolite Identification

Common Name

ADP-5-ethyl-4-methylthiazole-2-carboxylate

Description

Structure

MOL SDF PDB SMILES InChI

 
  Mrv1533006051501132D          
 
 38 41  0  0  1  0            999 V2000
    6.8047  -17.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0697  -17.8625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9002  -17.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1486  -17.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4716  -16.5801    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8633  -16.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5827  -17.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3933  -18.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0076  -16.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4109  -17.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8227  -15.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2999  -16.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1284  -16.6625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.9154  -16.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7024  -16.6625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.4894  -16.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1284  -15.8755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7024  -15.8755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1284  -17.4495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7024  -17.4495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1463  -17.0353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3948  -17.7809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2232  -17.7809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4303  -17.0353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8090  -16.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3178  -16.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1759  -15.8341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9392  -18.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6788  -18.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6730  -15.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2173  -14.5086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4303  -14.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4303  -15.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7676  -14.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0220  -14.7571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0220  -15.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7262  -15.9584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7676  -13.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  1  0  0  0
 16 26  1  0  0  0  0
 24 27  1  1  0  0  0
 22 28  1  6  0  0  0
 23 29  1  6  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 33 37  2  0  0  0  0
 34 38  1  0  0  0  0
  7 12  1  0  0  0  0
M  END

 
  Mrv1533006051501132D          
 
 38 41  0  0  1  0            999 V2000
    6.8047  -17.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0697  -17.8625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9002  -17.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1486  -17.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4716  -16.5801    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8633  -16.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5827  -17.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3933  -18.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0076  -16.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4109  -17.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8227  -15.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2999  -16.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1284  -16.6625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.9154  -16.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7024  -16.6625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.4894  -16.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1284  -15.8755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7024  -15.8755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1284  -17.4495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7024  -17.4495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1463  -17.0353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3948  -17.7809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2232  -17.7809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4303  -17.0353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8090  -16.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3178  -16.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1759  -15.8341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9392  -18.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6788  -18.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6730  -15.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2173  -14.5086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4303  -14.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4303  -15.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7676  -14.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0220  -14.7571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0220  -15.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7262  -15.9584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7676  -13.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  1  0  0  0
 16 26  1  0  0  0  0
 24 27  1  1  0  0  0
 22 28  1  6  0  0  0
 23 29  1  6  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 33 37  2  0  0  0  0
 34 38  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0052849

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=C(CCOP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)SC(=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N6O12P2S/c1-7-9(38-15(22-7)17(26)27)2-3-32-36(28,29)35-37(30,31)33-4-8-11(24)12(25)16(34-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-6,8,11-12,16,24-25H,2-4H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,18,19,20)/t8-,11-,12-,16-/m1/s1

> <INCHI_KEY>
VGXBGQACJQRWLV-LKGUXBDMSA-N

> <FORMULA>
C17H22N6O12P2S

> <MOLECULAR_WEIGHT>
596.4

> <EXACT_MASS>
596.049165342

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
51.2403190325633

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[2-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)ethyl]-4-methyl-1,3-thiazole-2-carboxylic acid

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-3.6727308601510624

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.3406872441534023

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.705553850432306

> <JCHEM_PKA_STRONGEST_BASIC>
4.9974343832418215

> <JCHEM_POLAR_SURFACE_AREA>
271.7899999999999

> <JCHEM_REFRACTIVITY>
125.21909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{2-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]ethyl}-4-methyl-1,3-thiazole-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-JUN-15         0                                  
HETATM    1  C   UNK     0      12.702 -31.874   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      13.197 -33.343   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      14.747 -33.327   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.211 -31.847   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0      13.947 -30.949   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0      16.545 -31.078   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.888 -31.853   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.668 -34.567   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.214 -31.408   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.100 -32.432   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      10.869 -29.866   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      19.227 -31.103   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0      20.773 -31.103   0.000  0.00  0.00           P+0
HETATM   14  O   UNK     0      22.242 -31.103   0.000  0.00  0.00           O+0
HETATM   15  P   UNK     0      23.711 -31.103   0.000  0.00  0.00           P+0
HETATM   16  O   UNK     0      25.180 -31.103   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      20.773 -29.634   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      23.711 -29.634   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      20.773 -32.572   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      23.711 -32.572   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      28.273 -31.799   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.737 -33.191   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.283 -33.191   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.670 -31.799   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      29.510 -30.871   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      26.727 -31.103   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      32.062 -29.557   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0      27.886 -34.428   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      31.134 -34.351   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      32.990 -28.320   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      32.139 -27.083   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      30.670 -27.547   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.670 -29.016   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.433 -26.773   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      28.041 -27.547   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      28.041 -29.016   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      29.356 -29.789   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0      29.433 -25.304   0.000  0.00  0.00           N+0
CONECT    1    2    5    9                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7                                                       
CONECT    7    6   12                                                       
CONECT    8    3                                                            
CONECT    9    1   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12   13    7                                                       
CONECT   13   12   14   17   19                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   18   20                                             
CONECT   16   15   26                                                       
CONECT   17   13                                                            
CONECT   18   15                                                            
CONECT   19   13                                                            
CONECT   20   15                                                            
CONECT   21   22   25   26                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   21                                                       
CONECT   26   21   16                                                       
CONECT   27   24   30   33                                                  
CONECT   28   22                                                            
CONECT   29   23                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   27   37                                                  
CONECT   34   32   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   33                                                       
CONECT   38   34                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

Synonyms

Value	Source
Adenosine diphospho-5-beta-ethyl-4-methylthiazole-2-carboxylic acid	ChEBI
Adenosine diphospho-5-b-ethyl-4-methylthiazole-2-carboxylate	Generator
Adenosine diphospho-5-b-ethyl-4-methylthiazole-2-carboxylic acid	Generator
Adenosine diphospho-5-beta-ethyl-4-methylthiazole-2-carboxylate	Generator
Adenosine diphospho-5-β-ethyl-4-methylthiazole-2-carboxylate	Generator
Adenosine diphospho-5-β-ethyl-4-methylthiazole-2-carboxylic acid	Generator
ADP-5-Ethyl-4-methylthiazole-2-carboxylate	Generator

Molecular Formula

C₁₇H₂₂N₆O₁₂P₂S

Average Mass

596.4

Monoisotopic Mass

596.049165342

IUPAC Name

5-[2-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)ethyl]-4-methyl-1,3-thiazole-2-carboxylic acid

Traditional Name

5-{2-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]ethyl}-4-methyl-1,3-thiazole-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=C(CCOP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)SC(=N1)C(O)=O

InChI Identifier

InChI=1S/C17H22N6O12P2S/c1-7-9(38-15(22-7)17(26)27)2-3-32-36(28,29)35-37(30,31)33-4-8-11(24)12(25)16(34-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-6,8,11-12,16,24-25H,2-4H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,18,19,20)/t8-,11-,12-,16-/m1/s1

InChI Key

VGXBGQACJQRWLV-LKGUXBDMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside diphosphates

Alternative Parents

Substituents

Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Organic pyrophosphate
Monosaccharide phosphate
6-aminopurine
Pentose monosaccharide
Imidazopyrimidine
Purine
2,4,5-trisubstituted 1,3-thiazole
Thiazolecarboxylic acid or derivatives
Monoalkyl phosphate
Aminopyrimidine
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Imidolactam
Alkyl phosphate
Phosphoric acid ester
Pyrimidine
Heteroaromatic compound
Azole
Thiazole
Tetrahydrofuran
Imidazole
Amino acid
Amino acid or derivatives
1,2-diol
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Amine
Alcohol
Organopnictogen compound
Organic oxide
Primary amine
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.31 g/L	ALOGPS
logP	-1	ALOGPS
logP	-3.7	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	1.71	ChemAxon
pKa (Strongest Basic)	5	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	271.79 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	125.22 m³·mol⁻¹	ChemAxon
Polarizability	51.24 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_22) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0910020000-187dbbe965805d0bec7c	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0079-0900000000-7666b959c99c8f41cdee	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1900000000-d10c8fffa60e9339b9b9	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ugj-1901280000-4dee05326e79fccd248b	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-2901100000-6493951725f2fb830a0f	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a5i-5900000000-deca711fed0515519687	2019-02-23	View Spectrum

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

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0016807	Glycine	ADP-5-ethyl-4-methylthiazole-2-carboxylate	Thiamine thiazole synthase	Synthesis	RHEA	34755880
MMDBr0025573	L-Cysteine	Water	Thiamine thiazole synthase	Synthesis	RHEA	34755880

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
Archaea/Archaea	Euryarchaeota	20
Bacteria	Proteobacteria	2
Bacteria	Thermotogae	2
Archaea/Archaea	Crenarchaeota	14
Archaea	Crenarchaeota	1

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

656929

PDB ID

Not Available

ChEBI ID

134399

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 ADP-5-ethyl-4-methylthiazole-2-carboxylate (MMDBc0052849)

MOL for #<Metabolite:0x00007fa4b325deb0>

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Structure for #<Metabolite:0x00007fa4b325deb0>

3D Structure for #<Metabolite:0x00007fa4b325deb0>