MiMeDB: Showing metabocard for UDP-Œ≤-L-threo-pentapyranos-4-ulose (MMDBc0032160)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 02:04:53 UTC

Update Date

2022-08-31 18:31:00 UTC

Metabolite ID

MMDBc0032160

Metabolite Identification

Common Name

UDP-Œ≤-L-threo-pentapyranos-4-ulose

Description

UDP-beta-L-threo-pentapyranos-4-ulose is an intermediate in the polymixin resistance pathway. It is a substrate for the enzyme UDP-4-amino-4-deoxy-L-arabinose aminotransferase which catalyzes the reaction UDP-4-amino-4-deoxy-beta-L-arabinopyranose + 2-oxoglutarate = UDP-beta-L-threo-pentapyranos-4-ulose + L-glutamate. Some Gram-negative bacteria, specifically Salmonella typhimurium and Escherichia coli, can become resistant to polymyxin by the modification of their lipid A structure via the attachment of 4-amino-4-deoxy-L-arabinopyranose (L-Ara4N) groups to one or more phosphate groups. This addition causes an absolute increase in lipid A charge, thus lowering the affinity of positively charged polymyxins.

Structure

MOL SDF PDB SMILES InChI


  Mrv1533005261516222D          

 34 36  0  0  0  0            999 V2000
   -2.1610    0.7858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610   -0.0391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4936   -0.5241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7090   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375    0.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    0.7927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078    1.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020    0.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317    1.0476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032    1.8546    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962    2.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102    1.6831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747    2.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1594    2.9165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3309    3.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1155    3.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286    3.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132    3.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571    2.6194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1702    2.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725    2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6009    1.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485   -1.3087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735   -1.3087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8285   -0.5241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6131   -0.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585   -1.9761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229   -2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078   -3.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283   -3.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5132   -3.9784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3639   -2.5573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789   -1.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2145   -1.1362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  1  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  6  0  0  0
 24 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END


  Mrv1533005261516222D          

 34 36  0  0  0  0            999 V2000
   -2.1610    0.7858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610   -0.0391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4936   -0.5241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7090   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375    0.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    0.7927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078    1.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020    0.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317    1.0476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032    1.8546    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962    2.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102    1.6831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747    2.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1594    2.9165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3309    3.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1155    3.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286    3.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132    3.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571    2.6194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1702    2.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725    2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6009    1.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485   -1.3087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735   -1.3087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8285   -0.5241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6131   -0.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585   -1.9761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229   -2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078   -3.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283   -3.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5132   -3.9784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3639   -2.5573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789   -1.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2145   -1.1362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  1  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  6  0  0  0
 24 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032160

> <DATABASE_NAME>
MIME

> <SMILES>
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2OCC(=O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,6,8-13,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t6-,8+,9-,10-,11-,12-,13-/m1/s1

> <INCHI_KEY>
URJZIQLTPCJVMW-QNSCKLTRSA-N

> <FORMULA>
C14H20N2O16P2

> <MOLECULAR_WEIGHT>
534.26

> <EXACT_MASS>
534.028806568

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.05474140609763

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3R,4R)-3,4-dihydroxy-5-oxooxan-2-yl]oxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-3.9032861800000003

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1762899724866034

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7325429104128287

> <JCHEM_PKA_STRONGEST_BASIC>
-3.664543362841415

> <JCHEM_POLAR_SURFACE_AREA>
268.15

> <JCHEM_REFRACTIVITY>
99.65149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
udp-L-ara4O

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-15         0                                  
HETATM    1  O   UNK     0      -4.034   1.467   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.034  -0.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.788  -0.978   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.323  -0.502   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.003   1.004   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0       0.461   1.480   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      -0.015   2.944   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.937   0.015   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.926   1.956   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0       2.246   3.462   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0       0.740   3.782   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.752   3.142   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.566   4.968   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.031   5.444   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.351   6.951   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.816   7.426   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.960   6.396   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.425   6.872   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.640   4.890   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.784   3.859   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.175   4.414   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.855   2.907   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.264  -2.443   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.804  -2.443   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.280  -0.978   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.744  -0.502   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      -5.709  -3.689   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -5.083  -5.096   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.988  -6.341   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.519  -6.181   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.425  -7.426   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      -8.146  -4.774   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -7.241  -3.528   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.867  -2.121   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   14   22                                                  
CONECT   22   21                                                            
CONECT   23    3   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24    2   26                                                  
CONECT   26   25                                                            
CONECT   27   24   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   27   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

Synonyms

Value	Source
UDP-4''-Ketopentose	ChEBI
UDP-beta-L-Threo-pentapyranos-4-ulose	ChEBI
UDP-L-Ara4O	ChEBI
Uridine 5'-(beta-L-threo-pentapyranosyl-4''-ulose diphosphate)	ChEBI
Uridine 5'-diphospho-beta-(L-threo-pentapyranosyl-4''-ulose)	ChEBI
UDP-4-Keto-D-xylose	Kegg
UDP-b-L-Threo-pentapyranos-4-ulose	Generator
Uridine 5'-(b-L-threo-pentapyranosyl-4''-ulose diphosphate)	Generator
Uridine 5'-(b-L-threo-pentapyranosyl-4''-ulose diphosphoric acid)	Generator
Uridine 5'-(beta-L-threo-pentapyranosyl-4''-ulose diphosphoric acid)	Generator
Uridine 5'-(β-L-threo-pentapyranosyl-4''-ulose diphosphate)	Generator
Uridine 5'-(β-L-threo-pentapyranosyl-4''-ulose diphosphoric acid)	Generator
Uridine 5'-diphospho-b-(L-threo-pentapyranosyl-4''-ulose)	Generator
Uridine 5'-diphospho-β-(L-threo-pentapyranosyl-4''-ulose)	Generator
UDP-b-L-threo-Pentopyranos-4-ulose	Generator
UDP-β-L-threo-pentopyranos-4-ulose	Generator
UDP-β-L-threo-pentapyranos-4-ulose	Generator

Molecular Formula

C₁₄H₂₀N₂O₁₆P₂

Average Mass

534.26

Monoisotopic Mass

534.028806568

IUPAC Name

[({[(2R,3R,4R)-3,4-dihydroxy-5-oxooxan-2-yl]oxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid

Traditional Name

udp-L-ara4O

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2OCC(=O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O

InChI Identifier

InChI=1S/C14H20N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,6,8-13,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t6-,8+,9-,10-,11-,12-,13-/m1/s1

InChI Key

URJZIQLTPCJVMW-QNSCKLTRSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine ribonucleotides

Direct Parent

Pyrimidine ribonucleoside diphosphates

Alternative Parents

Substituents

Pyrimidine ribonucleoside diphosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Organic pyrophosphate
Pyrimidone
Monoalkyl phosphate
Hydropyrimidine
Monosaccharide
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Vinylogous amide
Heteroaromatic compound
Tetrahydrofuran
Cyclic ketone
Ketone
Urea
Secondary alcohol
Lactam
Azacycle
Oxacycle
Organoheterocyclic compound
Alcohol
Organopnictogen compound
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

UDP-sugar (CHEBI:47028 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	15.2 g/L	ALOGPS
logP	-1	ALOGPS
logP	-3.9	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	268.15 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	99.65 m³·mol⁻¹	ChemAxon
Polarizability	42.05 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_77) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0901110000-2a9cc7795df7c73bd5a7	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-3910000000-5be40f633892a3da5ec7	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-5900000000-17d35afaa6d28f5fad3e	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0gwf-8903680000-b8f22688f6b7a8e6331a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052f-8923010000-832a49f2363fe2cd64ea	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06r6-5900000000-cebbab9b4ecbc1be6c11	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	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

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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
Bacteria	Proteobacteria	76	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool; River trout	Unknown

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

C16155

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17756767

PDB ID

Not Available

ChEBI ID

47028

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
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 UDP-Œ≤-L-threo-pentapyranos-4-ulose (MMDBc0032160)

MOL for #<Metabolite:0x00007feca6b4a808>

3D MOL for #<Metabolite:0x00007feca6b4a808>

3D SDF for #<Metabolite:0x00007feca6b4a808>

3D-SDF for #<Metabolite:0x00007feca6b4a808>

PDB for #<Metabolite:0x00007feca6b4a808>

3D PDB for #<Metabolite:0x00007feca6b4a808>

SMILES for #<Metabolite:0x00007feca6b4a808>

INCHI for #<Metabolite:0x00007feca6b4a808>

Structure for #<Metabolite:0x00007feca6b4a808>

3D Structure for #<Metabolite:0x00007feca6b4a808>