MiMeDB: Showing metabocard for TDP-Fuc4NAc (MMDBc0031788)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:49:20 UTC

Update Date

2022-08-31 18:24:44 UTC

Metabolite ID

MMDBc0031788

Metabolite Identification

Common Name

TDP-Fuc4NAc

Description

TDP-Fuc4NAc is an intermediate in LPS biosynthesis. It is a substrate for 4-alpha-L-fucosyltransferase which catalyzes the reaction TDP-Fuc4NAc + Und-PP-GlcNAc-ManNAcA = TDP + Und-PP-GlcNAc-ManNAcA-Fuc4NAc. It is part of the reaction that synthesizes lipid III, the third lipid-linked intermediate in enterobacterial common antigen (ECA) or LPS biosynthesis.

Structure

MOL SDF PDB SMILES InChI

25202247
  Mrv0541 07191210462D          

 67 69  0  0  1  0            999 V2000
    4.2365    1.1446    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.0928    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9980   -2.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    4.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1175   -2.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.9179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240    0.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    4.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490    1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240   -4.9324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -0.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1259   -0.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3132   -6.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    4.8572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680   -4.0924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186   -5.5136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8288   -3.1362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0406   -1.8370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5783   -3.5313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603   -3.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1692   -1.4192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404   -0.8497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3940    4.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0317    0.3501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  2  0  0  0  0
  3 23  1  0  0  0  0
  3 27  1  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
 22  5  1  1  0  0  0
  5 55  1  0  0  0  0
 27  6  1  6  0  0  0
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  8 25  1  0  0  0  0
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 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 48  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 35  2  0  0  0  0
 32 58  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 60  1  0  0  0  0
 36 61  1  0  0  0  0
 36 62  1  0  0  0  0
 38 63  1  0  0  0  0
 38 64  1  0  0  0  0
 38 65  1  0  0  0  0
M  END

25202247
  Mrv0541 07191210462D          

 67 69  0  0  1  0            999 V2000
    4.2365    1.1446    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.0928    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9980   -2.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    4.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1175   -2.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.9179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240    0.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6186   -5.5136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 38 63  1  0  0  0  0
 38 64  1  0  0  0  0
 38 65  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031788

> <DATABASE_NAME>
MIME

> <SMILES>
[H]OC1([H])C([H])([H])C([H])(OC1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H])N1C([H])=C(C(=O)N([H])C1=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10?,11?,12?,13+,14+,15-,17-/m1/s1

> <INCHI_KEY>
YHXQWYBLXUELDA-QVDZPGAXSA-N

> <FORMULA>
C18H29N3O15P2

> <MOLECULAR_WEIGHT>
589.3815

> <EXACT_MASS>
589.107390297

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
50.35444030254551

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3R,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-2-yl]oxy}(hydroxy)phosphoryl)oxy]({[3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinic acid

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-2.9415447533333325

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1564689574070495

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7358461641173415

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3821063187230632

> <JCHEM_POLAR_SURFACE_AREA>
259.95

> <JCHEM_REFRACTIVITY>
118.85979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3R,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-2-yl]oxy(hydroxy)phosphoryl}oxy[3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-JUL-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 25202247                                          
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUL-12         0                                  
HETATM    1  P   UNK     0       7.908   2.137   0.000  0.00  0.00           P+0
HETATM    2  P   UNK     0       9.242  -0.173   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0       7.908   5.217   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.330  -4.929   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.907   7.527   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       6.574   2.907   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.907   4.447   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      13.286  -4.453   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       9.242  -1.713   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.242   1.367   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       7.138   0.803   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.242   9.067   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.678   3.470   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      11.058  -9.207   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      10.782  -0.173   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       7.702  -0.173   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.185 -11.377   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       6.574   9.067   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       8.900  -7.639   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       8.621 -10.292   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       6.574   7.527   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.241   6.757   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.908   6.757   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.241   5.217   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.821  -4.929   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.576  -4.023   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.574   4.447   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.346  -6.393   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.806  -6.393   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.576  -2.483   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.242   7.527   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.369  -7.478   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.908   9.837   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.527  -9.046   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.464  -8.724   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.908  11.377   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.090 -10.131   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.932  -8.563   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0       7.401   8.004   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.241   7.712   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       8.735   6.279   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.241   4.262   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      12.747  -5.854   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       9.409  -3.429   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      11.246  -7.343   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      12.279  -6.592   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.747   3.969   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.513  -6.188   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.747   9.544   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      11.516  -2.649   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      10.902  -1.586   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       9.719   6.700   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      10.069   8.004   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.764   8.354   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.080   7.050   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.907   3.492   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      13.996  -5.092   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.980  -6.606   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       9.010 -11.164   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.863  11.377   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.908  12.332   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.953  11.377   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.032  -7.614   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.982  -8.463   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.832  -9.513   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.183   0.803   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      11.259   0.654   0.000  0.00  0.00           H+0
CONECT    1    6   10   11   13                                             
CONECT    2    9   10   15   16                                             
CONECT    3   23   27                                                       
CONECT    4   26   29                                                       
CONECT    5   22   55                                                       
CONECT    6    1   27                                                       
CONECT    7   24   56                                                       
CONECT    8   25   57                                                       
CONECT    9    2   30                                                       
CONECT   10    1    2                                                       
CONECT   11    1   66                                                       
CONECT   12   33                                                            
CONECT   13    1                                                            
CONECT   14   34                                                            
CONECT   15    2   67                                                       
CONECT   16    2                                                            
CONECT   17   37                                                            
CONECT   18   21   33   49                                                  
CONECT   19   29   32   34                                                  
CONECT   20   34   37   59                                                  
CONECT   21   18   22   23   39                                             
CONECT   22    5   21   24   40                                             
CONECT   23    3   21   31   41                                             
CONECT   24    7   22   27   42                                             
CONECT   25    8   26   28   43                                             
CONECT   26    4   25   30   44                                             
CONECT   27    3    6   24   47                                             
CONECT   28   25   29   45   46                                             
CONECT   29    4   19   28   48                                             
CONECT   30    9   26   50   51                                             
CONECT   31   23   52   53   54                                             
CONECT   32   19   35   58                                                  
CONECT   33   12   18   36                                                  
CONECT   34   14   19   20                                                  
CONECT   35   32   37   38                                                  
CONECT   36   33   60   61   62                                             
CONECT   37   17   20   35                                                  
CONECT   38   35   63   64   65                                             
CONECT   39   21                                                            
CONECT   40   22                                                            
CONECT   41   23                                                            
CONECT   42   24                                                            
CONECT   43   25                                                            
CONECT   44   26                                                            
CONECT   45   28                                                            
CONECT   46   28                                                            
CONECT   47   27                                                            
CONECT   48   29                                                            
CONECT   49   18                                                            
CONECT   50   30                                                            
CONECT   51   30                                                            
CONECT   52   31                                                            
CONECT   53   31                                                            
CONECT   54   31                                                            
CONECT   55    5                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58   32                                                            
CONECT   59   20                                                            
CONECT   60   36                                                            
CONECT   61   36                                                            
CONECT   62   36                                                            
CONECT   63   38                                                            
CONECT   64   38                                                            
CONECT   65   38                                                            
CONECT   66   11                                                            
CONECT   67   15                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  138    0
END

Synonyms

Not Available

Molecular Formula

C₁₈H₂₉N₃O₁₅P₂

Average Mass

589.3815

Monoisotopic Mass

589.107390297

IUPAC Name

[({[(2R,3R,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-2-yl]oxy}(hydroxy)phosphoryl)oxy]({[3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinic acid

Traditional Name

{[(2R,3R,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-2-yl]oxy(hydroxy)phosphoryl}oxy[3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphinic acid

CAS Registry Number

Not Available

SMILES

[H]OC1([H])C([H])([H])C([H])(OC1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H])N1C([H])=C(C(=O)N([H])C1=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10?,11?,12?,13+,14+,15-,17-/m1/s1

InChI Key

YHXQWYBLXUELDA-QVDZPGAXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine nucleotide sugars

Direct Parent

Pyrimidine nucleotide sugars

Alternative Parents

Substituents

Pyrimidine nucleotide sugar
Pentose phosphate
Organic pyrophosphate
Monosaccharide phosphate
Hydroxypyrimidine
Monoalkyl phosphate
Pyrimidone
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Oxane
Organic phosphoric acid derivative
Monosaccharide
Hydropyrimidine
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	7 g/L	ALOGPS
logP	-0.98	ALOGPS
logP	-2.9	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	1.74	ChemAxon
pKa (Strongest Basic)	-0.38	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	259.95 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	118.86 m³·mol⁻¹	ChemAxon
Polarizability	50.35 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_4_5) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-6226f678c77544327a87	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-2911000000-594e03df4f12b67e6b9d	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-3900000000-3bb72823a69187b08f98	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004r-3902370000-0311e3fb2b28f4dff725	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0kdl-5903010000-abe5b359927843431d6f	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bvl-4900000000-eb48c67ed731e58d8872	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	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	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25202247

PDB ID

Not Available

ChEBI ID

Not Available

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 ]

Showing metabocard for TDP-Fuc4NAc (MMDBc0031788)

MOL for #<Metabolite:0x00007fece400c138>

3D MOL for #<Metabolite:0x00007fece400c138>

3D SDF for #<Metabolite:0x00007fece400c138>

3D-SDF for #<Metabolite:0x00007fece400c138>

PDB for #<Metabolite:0x00007fece400c138>

3D PDB for #<Metabolite:0x00007fece400c138>

SMILES for #<Metabolite:0x00007fece400c138>

INCHI for #<Metabolite:0x00007fece400c138>

Structure for #<Metabolite:0x00007fece400c138>

3D Structure for #<Metabolite:0x00007fece400c138>