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Showing metabocard for Iminoerythrose 4-phosphate (HMDB0060483)

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enzymes (3) Show 3 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 01:24:06 UTC
Update Date2023-02-21 17:30:02 UTC
HMDB IDHMDB0060483
Secondary Accession Numbers
  • HMDB60483
Metabolite Identification
Common NameIminoerythrose 4-phosphate
DescriptionIminoerythrose 4-phosphate belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. Iminoerythrose 4-phosphate is a very strong basic compound (based on its pKa). Iminoerythrose 4-phosphate exists in all living organisms, ranging from bacteria to humans. These are organic compounds containing phosphoric acid ester functional group.
Structure
Data?1677000602
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060483 (Iminoerythrose 4-phosphate)


  Mrv0541 05161318242D          

 12 11  0  0  0  0            999 V2000
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  2  0  0  0  0
  3  6  1  6  0  0  0
  4  7  1  1  0  0  0
 11  2  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
M  END
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3D MOL for HMDB0060483 (Iminoerythrose 4-phosphate)

HMDB0060483
     RDKit          3D
Iminoerythrose 4-phosphate
 22 21  0  0  0  0  0  0  0  0999 V2000
   -3.9715    1.0038    0.4983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8404    1.1669    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154   -0.0973    0.0052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5191   -1.1571    0.6712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6353    0.2257    0.6029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2623    1.5212    0.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698   -0.7398    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401   -0.1303   -0.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633   -0.3776   -0.3296 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.1543   -1.8450   -0.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1920    0.2438    1.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338    0.3599   -1.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5890    0.3296    0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279    2.0977    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   -0.3660   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4140   -1.9985    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873    0.2990    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298    1.3876   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275   -1.6814   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218   -1.0232    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8775   -0.3028    1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976    1.0837   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  6
  4 16  1  0
  5 17  1  1
  6 18  1  0
  7 19  1  0
  7 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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3D SDF for HMDB0060483 (Iminoerythrose 4-phosphate)


  Mrv0541 05161318242D          

 12 11  0  0  0  0            999 V2000
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  2  0  0  0  0
  3  6  1  6  0  0  0
  4  7  1  1  0  0  0
 11  2  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060483

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H](COP(O)(O)=O)[C@@H](O)C=N

> <INCHI_IDENTIFIER>
InChI=1S/C4H10NO6P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-7H,2H2,(H2,8,9,10)/t3-,4+/m0/s1

> <INCHI_KEY>
PXPUXFCEGUOIKX-IUYQGCFVSA-N

> <FORMULA>
C4H10NO6P

> <MOLECULAR_WEIGHT>
199.0991

> <EXACT_MASS>
199.024573569

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
15.647619943560446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S)-2,3-dihydroxy-4-iminobutoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.94

> <JCHEM_LOGP>
-3.813251928932422

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.372135034301064

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3562794306099253

> <JCHEM_PKA_STRONGEST_BASIC>
8.345297023025683

> <JCHEM_POLAR_SURFACE_AREA>
131.07

> <JCHEM_REFRACTIVITY>
48.765499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2,3-dihydroxy-4-iminobutoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060483 (Iminoerythrose 4-phosphate)

HMDB0060483
     RDKit          3D
Iminoerythrose 4-phosphate
 22 21  0  0  0  0  0  0  0  0999 V2000
   -3.9715    1.0038    0.4983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8404    1.1669    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154   -0.0973    0.0052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5191   -1.1571    0.6712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6353    0.2257    0.6029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2623    1.5212    0.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698   -0.7398    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401   -0.1303   -0.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633   -0.3776   -0.3296 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.1543   -1.8450   -0.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1920    0.2438    1.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338    0.3599   -1.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5890    0.3296    0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279    2.0977    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   -0.3660   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4140   -1.9985    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873    0.2990    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298    1.3876   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275   -1.6814   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218   -1.0232    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8775   -0.3028    1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976    1.0837   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  6
  4 16  1  0
  5 17  1  1
  6 18  1  0
  7 19  1  0
  7 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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PDB for HMDB0060483 (Iminoerythrose 4-phosphate)

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       6.930  -4.001   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       3.850  -4.001   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.620   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM   12  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
CONECT    1    3    5                                                       
CONECT    2    4   11                                                       
CONECT    3    1    4    6                                                  
CONECT    4    2    3    7                                                  
CONECT    5    1                                                            
CONECT    6    3                                                            
CONECT    7    4                                                            
CONECT    8   12                                                            
CONECT    9   12                                                            
CONECT   10   12                                                            
CONECT   11    2   12                                                       
CONECT   12    8    9   10   11                                             
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0060483 (Iminoerythrose 4-phosphate)

COMPND    HMDB0060483
HETATM    1  N1  UNL     1      -3.972   1.004   0.498  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.840   1.167   0.238  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.915  -0.097   0.005  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.519  -1.157   0.671  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.635   0.226   0.603  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.262   1.521   0.164  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.470  -0.740   0.249  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.240  -0.130  -0.748  1.00  0.00           O  
HETATM    9  P1  UNL     1       2.863  -0.378  -0.330  1.00  0.00           P  
HETATM   10  O4  UNL     1       3.154  -1.845  -0.289  1.00  0.00           O  
HETATM   11  O5  UNL     1       3.192   0.244   1.223  1.00  0.00           O  
HETATM   12  O6  UNL     1       3.834   0.360  -1.484  1.00  0.00           O  
HETATM   13  H1  UNL     1      -4.589   0.330   0.646  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.328   2.098   0.074  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.831  -0.366  -1.041  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.414  -1.999   0.195  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.687   0.299   1.738  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.030   1.388  -0.796  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.027  -1.681  -0.175  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.022  -1.023   1.100  1.00  0.00           H  
HETATM   21  H9  UNL     1       3.877  -0.303   1.659  1.00  0.00           H  
HETATM   22  H10 UNL     1       4.398   1.084  -1.138  1.00  0.00           H  
CONECT    1    2    2   13
CONECT    2    3   14
CONECT    3    4    5   15
CONECT    4   16
CONECT    5    6    7   17
CONECT    6   18
CONECT    7    8   19   20
CONECT    8    9
CONECT    9   10   10   11   12
CONECT   11   21
CONECT   12   22
END
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SMILES for HMDB0060483 (Iminoerythrose 4-phosphate)

O[C@H](COP(O)(O)=O)[C@@H](O)C=N
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INCHI for HMDB0060483 (Iminoerythrose 4-phosphate)

InChI=1S/C4H10NO6P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-7H,2H2,(H2,8,9,10)/t3-,4+/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Imino-D-erythrose 4-phosphateKegg
Imino-D-erythrose 4-phosphoric acidGenerator
Iminoerythrose 4-phosphoric acidGenerator
[(2R,3S)-2,3-Dihydroxy-4-iminobutoxy]phosphonateGenerator
Chemical FormulaC4H10NO6P
Average Molecular Weight199.0991
Monoisotopic Molecular Weight199.024573569
IUPAC Name[(2R,3S)-2,3-dihydroxy-4-iminobutoxy]phosphonic acid
Traditional Name(2R,3S)-2,3-dihydroxy-4-iminobutoxyphosphonic acid
CAS Registry NumberNot Available
SMILES
O[C@H](COP(O)(O)=O)[C@@H](O)C=N
InChI Identifier
InChI=1S/C4H10NO6P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-7H,2H2,(H2,8,9,10)/t3-,4+/m0/s1
InChI KeyPXPUXFCEGUOIKX-IUYQGCFVSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentMonoalkyl phosphates
Alternative Parents
Substituents
  • Monoalkyl phosphate
  • 1,2-diol
  • Secondary alcohol
  • Aldimine
  • Primary aldimine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Carbonyl group
  • Organic oxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility11.6 g/LALOGPS
logP-1.9ALOGPS
logP-3.8ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)1.36ChemAxon
pKa (Strongest Basic)8.35ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area131.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity48.77 m³·mol⁻¹ChemAxon
Polarizability15.65 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+145.10931661259
DarkChem[M-H]-140.91531661259
DeepCCS[M+H]+136.17230932474
DeepCCS[M-H]-133.91930932474
DeepCCS[M-2H]-167.69630932474
DeepCCS[M+Na]+142.08530932474
AllCCS[M+H]+144.032859911
AllCCS[M+H-H2O]+140.432859911
AllCCS[M+NH4]+147.532859911
AllCCS[M+Na]+148.432859911
AllCCS[M-H]-135.032859911
AllCCS[M+Na-2H]-136.632859911
AllCCS[M+HCOO]-138.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.31 minutes32390414
Predicted by Siyang on May 30, 20229.5297 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.89 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid448.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid328.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid24.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid206.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid88.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid304.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid224.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)858.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid587.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid44.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid661.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid205.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid356.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate836.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA439.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water460.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Iminoerythrose 4-phosphateO[C@H](COP(O)(O)=O)[C@@H](O)C=N2675.0Standard polar33892256
Iminoerythrose 4-phosphateO[C@H](COP(O)(O)=O)[C@@H](O)C=N1666.2Standard non polar33892256
Iminoerythrose 4-phosphateO[C@H](COP(O)(O)=O)[C@@H](O)C=N1945.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Iminoerythrose 4-phosphate,1TMS,isomer #1C[Si](C)(C)O[C@H](COP(=O)(O)O)[C@@H](O)C=N1796.4Semi standard non polar33892256
Iminoerythrose 4-phosphate,1TMS,isomer #2C[Si](C)(C)O[C@@H](C=N)[C@H](O)COP(=O)(O)O1801.7Semi standard non polar33892256
Iminoerythrose 4-phosphate,1TMS,isomer #3C[Si](C)(C)OP(=O)(O)OC[C@@H](O)[C@@H](O)C=N1818.7Semi standard non polar33892256
Iminoerythrose 4-phosphate,1TMS,isomer #4C[Si](C)(C)N=C[C@H](O)[C@H](O)COP(=O)(O)O1862.7Semi standard non polar33892256
Iminoerythrose 4-phosphate,2TMS,isomer #1C[Si](C)(C)O[C@@H](C=N)[C@@H](COP(=O)(O)O)O[Si](C)(C)C1804.7Semi standard non polar33892256
Iminoerythrose 4-phosphate,2TMS,isomer #2C[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)C=N1847.6Semi standard non polar33892256
Iminoerythrose 4-phosphate,2TMS,isomer #3C[Si](C)(C)N=C[C@H](O)[C@@H](COP(=O)(O)O)O[Si](C)(C)C1879.1Semi standard non polar33892256
Iminoerythrose 4-phosphate,2TMS,isomer #4C[Si](C)(C)O[C@@H](C=N)[C@H](O)COP(=O)(O)O[Si](C)(C)C1847.8Semi standard non polar33892256
Iminoerythrose 4-phosphate,2TMS,isomer #5C[Si](C)(C)N=C[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O1904.4Semi standard non polar33892256
Iminoerythrose 4-phosphate,2TMS,isomer #6C[Si](C)(C)OP(=O)(OC[C@@H](O)[C@@H](O)C=N)O[Si](C)(C)C1863.5Semi standard non polar33892256
Iminoerythrose 4-phosphate,2TMS,isomer #7C[Si](C)(C)N=C[C@H](O)[C@H](O)COP(=O)(O)O[Si](C)(C)C1870.5Semi standard non polar33892256
Iminoerythrose 4-phosphate,3TMS,isomer #1C[Si](C)(C)O[C@@H](C=N)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C1859.1Semi standard non polar33892256
Iminoerythrose 4-phosphate,3TMS,isomer #1C[Si](C)(C)O[C@@H](C=N)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C1827.3Standard non polar33892256
Iminoerythrose 4-phosphate,3TMS,isomer #1C[Si](C)(C)O[C@@H](C=N)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2404.9Standard polar33892256
Iminoerythrose 4-phosphate,3TMS,isomer #2C[Si](C)(C)N=C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)O[Si](C)(C)C1931.5Semi standard non polar33892256
Iminoerythrose 4-phosphate,3TMS,isomer #2C[Si](C)(C)N=C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)O[Si](C)(C)C1878.2Standard non polar33892256
Iminoerythrose 4-phosphate,3TMS,isomer #2C[Si](C)(C)N=C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)O[Si](C)(C)C2759.5Standard polar33892256
Iminoerythrose 4-phosphate,3TMS,isomer #3C[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C=N1887.6Semi standard non polar33892256
Iminoerythrose 4-phosphate,3TMS,isomer #3C[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C=N1879.0Standard non polar33892256
Iminoerythrose 4-phosphate,3TMS,isomer #3C[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C=N2334.7Standard polar33892256
Iminoerythrose 4-phosphate,3TMS,isomer #4C[Si](C)(C)N=C[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C1925.6Semi standard non polar33892256
Iminoerythrose 4-phosphate,3TMS,isomer #4C[Si](C)(C)N=C[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C1867.6Standard non polar33892256
Iminoerythrose 4-phosphate,3TMS,isomer #4C[Si](C)(C)N=C[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2630.4Standard polar33892256
Iminoerythrose 4-phosphate,3TMS,isomer #5C[Si](C)(C)O[C@@H](C=N)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1880.1Semi standard non polar33892256
Iminoerythrose 4-phosphate,3TMS,isomer #5C[Si](C)(C)O[C@@H](C=N)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1853.2Standard non polar33892256
Iminoerythrose 4-phosphate,3TMS,isomer #5C[Si](C)(C)O[C@@H](C=N)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2312.9Standard polar33892256
Iminoerythrose 4-phosphate,3TMS,isomer #6C[Si](C)(C)N=C[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O[Si](C)(C)C1947.1Semi standard non polar33892256
Iminoerythrose 4-phosphate,3TMS,isomer #6C[Si](C)(C)N=C[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O[Si](C)(C)C1865.5Standard non polar33892256
Iminoerythrose 4-phosphate,3TMS,isomer #6C[Si](C)(C)N=C[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O[Si](C)(C)C2577.0Standard polar33892256
Iminoerythrose 4-phosphate,3TMS,isomer #7C[Si](C)(C)N=C[C@H](O)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1926.3Semi standard non polar33892256
Iminoerythrose 4-phosphate,3TMS,isomer #7C[Si](C)(C)N=C[C@H](O)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1895.9Standard non polar33892256
Iminoerythrose 4-phosphate,3TMS,isomer #7C[Si](C)(C)N=C[C@H](O)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2483.2Standard polar33892256
Iminoerythrose 4-phosphate,4TMS,isomer #1C[Si](C)(C)O[C@@H](C=N)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1907.4Semi standard non polar33892256
Iminoerythrose 4-phosphate,4TMS,isomer #1C[Si](C)(C)O[C@@H](C=N)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1905.1Standard non polar33892256
Iminoerythrose 4-phosphate,4TMS,isomer #1C[Si](C)(C)O[C@@H](C=N)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2103.1Standard polar33892256
Iminoerythrose 4-phosphate,4TMS,isomer #2C[Si](C)(C)N=C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C1976.3Semi standard non polar33892256
Iminoerythrose 4-phosphate,4TMS,isomer #2C[Si](C)(C)N=C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C1887.4Standard non polar33892256
Iminoerythrose 4-phosphate,4TMS,isomer #2C[Si](C)(C)N=C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2355.5Standard polar33892256
Iminoerythrose 4-phosphate,4TMS,isomer #3C[Si](C)(C)N=C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1971.4Semi standard non polar33892256
Iminoerythrose 4-phosphate,4TMS,isomer #3C[Si](C)(C)N=C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1923.4Standard non polar33892256
Iminoerythrose 4-phosphate,4TMS,isomer #3C[Si](C)(C)N=C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2319.7Standard polar33892256
Iminoerythrose 4-phosphate,4TMS,isomer #4C[Si](C)(C)N=C[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1979.1Semi standard non polar33892256
Iminoerythrose 4-phosphate,4TMS,isomer #4C[Si](C)(C)N=C[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1916.9Standard non polar33892256
Iminoerythrose 4-phosphate,4TMS,isomer #4C[Si](C)(C)N=C[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2278.9Standard polar33892256
Iminoerythrose 4-phosphate,5TMS,isomer #1C[Si](C)(C)N=C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2023.7Semi standard non polar33892256
Iminoerythrose 4-phosphate,5TMS,isomer #1C[Si](C)(C)N=C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1937.2Standard non polar33892256
Iminoerythrose 4-phosphate,5TMS,isomer #1C[Si](C)(C)N=C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2112.2Standard polar33892256
Iminoerythrose 4-phosphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O)[C@@H](O)C=N2024.1Semi standard non polar33892256
Iminoerythrose 4-phosphate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H](C=N)[C@H](O)COP(=O)(O)O2032.3Semi standard non polar33892256
Iminoerythrose 4-phosphate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@@H](O)[C@@H](O)C=N2047.6Semi standard non polar33892256
Iminoerythrose 4-phosphate,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C[C@H](O)[C@H](O)COP(=O)(O)O2105.9Semi standard non polar33892256
Iminoerythrose 4-phosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H](C=N)[C@@H](COP(=O)(O)O)O[Si](C)(C)C(C)(C)C2245.7Semi standard non polar33892256
Iminoerythrose 4-phosphate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C=N2267.2Semi standard non polar33892256
Iminoerythrose 4-phosphate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C[C@H](O)[C@@H](COP(=O)(O)O)O[Si](C)(C)C(C)(C)C2292.5Semi standard non polar33892256
Iminoerythrose 4-phosphate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H](C=N)[C@H](O)COP(=O)(O)O[Si](C)(C)C(C)(C)C2267.9Semi standard non polar33892256
Iminoerythrose 4-phosphate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COP(=O)(O)O2329.5Semi standard non polar33892256
Iminoerythrose 4-phosphate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OP(=O)(OC[C@@H](O)[C@@H](O)C=N)O[Si](C)(C)C(C)(C)C2284.2Semi standard non polar33892256
Iminoerythrose 4-phosphate,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C[C@H](O)[C@H](O)COP(=O)(O)O[Si](C)(C)C(C)(C)C2306.8Semi standard non polar33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H](C=N)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2498.9Semi standard non polar33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H](C=N)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2426.8Standard non polar33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H](C=N)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2627.3Standard polar33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O)O[Si](C)(C)C(C)(C)C2529.1Semi standard non polar33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O)O[Si](C)(C)C(C)(C)C2491.7Standard non polar33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O)O[Si](C)(C)C(C)(C)C2920.7Standard polar33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C=N2504.7Semi standard non polar33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C=N2446.2Standard non polar33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C=N2583.2Standard polar33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2540.3Semi standard non polar33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2470.4Standard non polar33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2817.7Standard polar33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H](C=N)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2512.1Semi standard non polar33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H](C=N)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2406.9Standard non polar33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H](C=N)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2570.8Standard polar33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COP(=O)(O)O[Si](C)(C)C(C)(C)C2565.8Semi standard non polar33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COP(=O)(O)O[Si](C)(C)C(C)(C)C2447.8Standard non polar33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COP(=O)(O)O[Si](C)(C)C(C)(C)C2791.7Standard polar33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C[C@H](O)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2537.6Semi standard non polar33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C[C@H](O)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2457.8Standard non polar33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C[C@H](O)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2726.5Standard polar33892256
Iminoerythrose 4-phosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H](C=N)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2720.6Semi standard non polar33892256
Iminoerythrose 4-phosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H](C=N)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2580.9Standard non polar33892256
Iminoerythrose 4-phosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H](C=N)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2478.5Standard polar33892256
Iminoerythrose 4-phosphate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2776.8Semi standard non polar33892256
Iminoerythrose 4-phosphate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2603.2Standard non polar33892256
Iminoerythrose 4-phosphate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2659.9Standard polar33892256
Iminoerythrose 4-phosphate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2765.6Semi standard non polar33892256
Iminoerythrose 4-phosphate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2590.0Standard non polar33892256
Iminoerythrose 4-phosphate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2634.4Standard polar33892256
Iminoerythrose 4-phosphate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2775.1Semi standard non polar33892256
Iminoerythrose 4-phosphate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2570.0Standard non polar33892256
Iminoerythrose 4-phosphate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2621.3Standard polar33892256
Iminoerythrose 4-phosphate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3000.9Semi standard non polar33892256
Iminoerythrose 4-phosphate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2739.7Standard non polar33892256
Iminoerythrose 4-phosphate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2574.4Standard polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC12215
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18439579
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

Enzyme Details
1. Transketolase-like protein 1
General function:
Involved in catalytic activity
Specific function:
Catalyzes the transfer of a two-carbon ketol group from a ketose donor to an aldose acceptor, via a covalent intermediate with the cofactor thiamine pyrophosphate (By similarity).
Gene Name:
TKTL1
Uniprot ID:
P51854
Molecular weight:
59302.195
Reactions
Aminofructose 6-phosphate + D-Ribose 5-phosphate → Iminoerythrose 4-phosphate + D-Sedoheptulose 7-phosphatedetails
Enzyme Details
2. Transketolase
General function:
Involved in catalytic activity
Specific function:
Catalyzes the transfer of a two-carbon ketol group from a ketose donor to an aldose acceptor, via a covalent intermediate with the cofactor thiamine pyrophosphate.
Gene Name:
TKT
Uniprot ID:
P29401
Molecular weight:
67876.95
Reactions
Aminofructose 6-phosphate + D-Ribose 5-phosphate → Iminoerythrose 4-phosphate + D-Sedoheptulose 7-phosphatedetails
Enzyme Details
3. Transketolase-like protein 2
General function:
Involved in catalytic activity
Specific function:
Plays an essential role in total transketolase activity and cell proliferation in cancer cells; after transfection with anti-TKTL1 siRNA, total transketolase activity dramatically decreases and proliferation was significantly inhibited in cancer cells. Plays a pivotal role in carcinogenesis.
Gene Name:
TKTL2
Uniprot ID:
Q9H0I9
Molecular weight:
67876.625
Reactions
Aminofructose 6-phosphate + D-Ribose 5-phosphate → Iminoerythrose 4-phosphate + D-Sedoheptulose 7-phosphatedetails