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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 01:24:06 UTC

Update Date

2023-02-21 17:30:02 UTC

HMDB ID

HMDB0060483

Secondary Accession Numbers

HMDB60483

Metabolite Identification

Common Name

Iminoerythrose 4-phosphate

Description

Iminoerythrose 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Imino-D-erythrose 4-phosphate	Kegg
Imino-D-erythrose 4-phosphoric acid	Generator
Iminoerythrose 4-phosphoric acid	Generator
[(2R,3S)-2,3-Dihydroxy-4-iminobutoxy]phosphonate	Generator

Chemical Formula

C₄H₁₀NO₆P

Average Molecular Weight

199.0991

Monoisotopic Molecular Weight

199.024573569

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not 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 Key

PXPUXFCEGUOIKX-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Monoalkyl 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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0060483)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	11.6 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-3.8	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	1.36	ChemAxon
pKa (Strongest Basic)	8.35	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	131.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	48.77 m³·mol⁻¹	ChemAxon
Polarizability	15.65 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	145.109	31661259
DarkChem	[M-H]-	140.915	31661259
DeepCCS	[M+H]+	136.172	30932474
DeepCCS	[M-H]-	133.919	30932474
DeepCCS	[M-2H]-	167.696	30932474
DeepCCS	[M+Na]+	142.085	30932474
AllCCS	[M+H]+	144.0	32859911
AllCCS	[M+H-H2O]+	140.4	32859911
AllCCS	[M+NH4]+	147.5	32859911
AllCCS	[M+Na]+	148.4	32859911
AllCCS	[M-H]-	135.0	32859911
AllCCS	[M+Na-2H]-	136.6	32859911
AllCCS	[M+HCOO]-	138.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Iminoerythrose 4-phosphate	O[C@H](COP(O)(O)=O)[C@@H](O)C=N	2675.0	Standard polar	33892256
Iminoerythrose 4-phosphate	O[C@H](COP(O)(O)=O)[C@@H](O)C=N	1666.2	Standard non polar	33892256
Iminoerythrose 4-phosphate	O[C@H](COP(O)(O)=O)[C@@H](O)C=N	1945.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Iminoerythrose 4-phosphate,1TMS,isomer #1	C[Si](C)(C)O[C@H](COP(=O)(O)O)[C@@H](O)C=N	1796.4	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,1TMS,isomer #2	C[Si](C)(C)O[C@@H](C=N)[C@H](O)COP(=O)(O)O	1801.7	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,1TMS,isomer #3	C[Si](C)(C)OP(=O)(O)OC[C@@H](O)[C@@H](O)C=N	1818.7	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,1TMS,isomer #4	C[Si](C)(C)N=C[C@H](O)[C@H](O)COP(=O)(O)O	1862.7	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,2TMS,isomer #1	C[Si](C)(C)O[C@@H](C=N)[C@@H](COP(=O)(O)O)O[Si](C)(C)C	1804.7	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,2TMS,isomer #2	C[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)C=N	1847.6	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,2TMS,isomer #3	C[Si](C)(C)N=C[C@H](O)[C@@H](COP(=O)(O)O)O[Si](C)(C)C	1879.1	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,2TMS,isomer #4	C[Si](C)(C)O[C@@H](C=N)[C@H](O)COP(=O)(O)O[Si](C)(C)C	1847.8	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,2TMS,isomer #5	C[Si](C)(C)N=C[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O	1904.4	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,2TMS,isomer #6	C[Si](C)(C)OP(=O)(OC[C@@H](O)[C@@H](O)C=N)O[Si](C)(C)C	1863.5	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,2TMS,isomer #7	C[Si](C)(C)N=C[C@H](O)[C@H](O)COP(=O)(O)O[Si](C)(C)C	1870.5	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,3TMS,isomer #1	C[Si](C)(C)O[C@@H](C=N)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	1859.1	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,3TMS,isomer #1	C[Si](C)(C)O[C@@H](C=N)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	1827.3	Standard non polar	33892256
Iminoerythrose 4-phosphate,3TMS,isomer #1	C[Si](C)(C)O[C@@H](C=N)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2404.9	Standard polar	33892256
Iminoerythrose 4-phosphate,3TMS,isomer #2	C[Si](C)(C)N=C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)O[Si](C)(C)C	1931.5	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,3TMS,isomer #2	C[Si](C)(C)N=C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)O[Si](C)(C)C	1878.2	Standard non polar	33892256
Iminoerythrose 4-phosphate,3TMS,isomer #2	C[Si](C)(C)N=C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)O[Si](C)(C)C	2759.5	Standard polar	33892256
Iminoerythrose 4-phosphate,3TMS,isomer #3	C[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C=N	1887.6	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,3TMS,isomer #3	C[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C=N	1879.0	Standard non polar	33892256
Iminoerythrose 4-phosphate,3TMS,isomer #3	C[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C=N	2334.7	Standard polar	33892256
Iminoerythrose 4-phosphate,3TMS,isomer #4	C[Si](C)(C)N=C[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	1925.6	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,3TMS,isomer #4	C[Si](C)(C)N=C[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	1867.6	Standard non polar	33892256
Iminoerythrose 4-phosphate,3TMS,isomer #4	C[Si](C)(C)N=C[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2630.4	Standard polar	33892256
Iminoerythrose 4-phosphate,3TMS,isomer #5	C[Si](C)(C)O[C@@H](C=N)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1880.1	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,3TMS,isomer #5	C[Si](C)(C)O[C@@H](C=N)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1853.2	Standard non polar	33892256
Iminoerythrose 4-phosphate,3TMS,isomer #5	C[Si](C)(C)O[C@@H](C=N)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2312.9	Standard polar	33892256
Iminoerythrose 4-phosphate,3TMS,isomer #6	C[Si](C)(C)N=C[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O[Si](C)(C)C	1947.1	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,3TMS,isomer #6	C[Si](C)(C)N=C[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O[Si](C)(C)C	1865.5	Standard non polar	33892256
Iminoerythrose 4-phosphate,3TMS,isomer #6	C[Si](C)(C)N=C[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O[Si](C)(C)C	2577.0	Standard polar	33892256
Iminoerythrose 4-phosphate,3TMS,isomer #7	C[Si](C)(C)N=C[C@H](O)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1926.3	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,3TMS,isomer #7	C[Si](C)(C)N=C[C@H](O)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1895.9	Standard non polar	33892256
Iminoerythrose 4-phosphate,3TMS,isomer #7	C[Si](C)(C)N=C[C@H](O)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2483.2	Standard polar	33892256
Iminoerythrose 4-phosphate,4TMS,isomer #1	C[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)C	1907.4	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,4TMS,isomer #1	C[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)C	1905.1	Standard non polar	33892256
Iminoerythrose 4-phosphate,4TMS,isomer #1	C[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)C	2103.1	Standard polar	33892256
Iminoerythrose 4-phosphate,4TMS,isomer #2	C[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)C	1976.3	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,4TMS,isomer #2	C[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)C	1887.4	Standard non polar	33892256
Iminoerythrose 4-phosphate,4TMS,isomer #2	C[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)C	2355.5	Standard polar	33892256
Iminoerythrose 4-phosphate,4TMS,isomer #3	C[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)C	1971.4	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,4TMS,isomer #3	C[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)C	1923.4	Standard non polar	33892256
Iminoerythrose 4-phosphate,4TMS,isomer #3	C[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)C	2319.7	Standard polar	33892256
Iminoerythrose 4-phosphate,4TMS,isomer #4	C[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)C	1979.1	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,4TMS,isomer #4	C[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)C	1916.9	Standard non polar	33892256
Iminoerythrose 4-phosphate,4TMS,isomer #4	C[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)C	2278.9	Standard polar	33892256
Iminoerythrose 4-phosphate,5TMS,isomer #1	C[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)C	2023.7	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,5TMS,isomer #1	C[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)C	1937.2	Standard non polar	33892256
Iminoerythrose 4-phosphate,5TMS,isomer #1	C[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)C	2112.2	Standard polar	33892256
Iminoerythrose 4-phosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O)[C@@H](O)C=N	2024.1	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H](C=N)[C@H](O)COP(=O)(O)O	2032.3	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@@H](O)[C@@H](O)C=N	2047.6	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C[C@H](O)[C@H](O)COP(=O)(O)O	2105.9	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H](C=N)[C@@H](COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2245.7	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C=N	2267.2	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C[C@H](O)[C@@H](COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2292.5	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H](C=N)[C@H](O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2267.9	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COP(=O)(O)O	2329.5	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@@H](O)[C@@H](O)C=N)O[Si](C)(C)C(C)(C)C	2284.2	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C[C@H](O)[C@H](O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2306.8	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #1	CC(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)C	2498.9	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #1	CC(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)C	2426.8	Standard non polar	33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #1	CC(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)C	2627.3	Standard polar	33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #2	CC(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)C	2529.1	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #2	CC(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)C	2491.7	Standard non polar	33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #2	CC(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)C	2920.7	Standard polar	33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #3	CC(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=N	2504.7	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #3	CC(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=N	2446.2	Standard non polar	33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #3	CC(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=N	2583.2	Standard polar	33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #4	CC(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)C	2540.3	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #4	CC(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)C	2470.4	Standard non polar	33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #4	CC(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)C	2817.7	Standard polar	33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #5	CC(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)C	2512.1	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #5	CC(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)C	2406.9	Standard non polar	33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #5	CC(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)C	2570.8	Standard polar	33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #6	CC(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)C	2565.8	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #6	CC(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)C	2447.8	Standard non polar	33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #6	CC(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)C	2791.7	Standard polar	33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #7	CC(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)C	2537.6	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #7	CC(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)C	2457.8	Standard non polar	33892256
Iminoerythrose 4-phosphate,3TBDMS,isomer #7	CC(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)C	2726.5	Standard polar	33892256
Iminoerythrose 4-phosphate,4TBDMS,isomer #1	CC(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)C	2720.6	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,4TBDMS,isomer #1	CC(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)C	2580.9	Standard non polar	33892256
Iminoerythrose 4-phosphate,4TBDMS,isomer #1	CC(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)C	2478.5	Standard polar	33892256
Iminoerythrose 4-phosphate,4TBDMS,isomer #2	CC(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)C	2776.8	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,4TBDMS,isomer #2	CC(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)C	2603.2	Standard non polar	33892256
Iminoerythrose 4-phosphate,4TBDMS,isomer #2	CC(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)C	2659.9	Standard polar	33892256
Iminoerythrose 4-phosphate,4TBDMS,isomer #3	CC(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)C	2765.6	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,4TBDMS,isomer #3	CC(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)C	2590.0	Standard non polar	33892256
Iminoerythrose 4-phosphate,4TBDMS,isomer #3	CC(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)C	2634.4	Standard polar	33892256
Iminoerythrose 4-phosphate,4TBDMS,isomer #4	CC(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)C	2775.1	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,4TBDMS,isomer #4	CC(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)C	2570.0	Standard non polar	33892256
Iminoerythrose 4-phosphate,4TBDMS,isomer #4	CC(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)C	2621.3	Standard polar	33892256
Iminoerythrose 4-phosphate,5TBDMS,isomer #1	CC(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)C	3000.9	Semi standard non polar	33892256
Iminoerythrose 4-phosphate,5TBDMS,isomer #1	CC(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)C	2739.7	Standard non polar	33892256
Iminoerythrose 4-phosphate,5TBDMS,isomer #1	CC(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)C	2574.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Iminoerythrose 4-phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-002b-9100000000-81a843925876e8af9928	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iminoerythrose 4-phosphate GC-MS (2 TMS) - 70eV, Positive	splash10-01r2-9130000000-ef38adbaecbbbf6b64bc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iminoerythrose 4-phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iminoerythrose 4-phosphate 10V, Positive-QTOF	splash10-0ue9-2950000000-be3f59e5f634e17b008c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iminoerythrose 4-phosphate 20V, Positive-QTOF	splash10-0gx1-9800000000-0d5da8b81f2ad4d94358	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iminoerythrose 4-phosphate 40V, Positive-QTOF	splash10-001i-9100000000-09277230a153704c01a1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iminoerythrose 4-phosphate 10V, Negative-QTOF	splash10-002b-6900000000-86972c50cd801bcc3e39	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iminoerythrose 4-phosphate 20V, Negative-QTOF	splash10-004i-9000000000-55df2f82ac08d26992b7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iminoerythrose 4-phosphate 40V, Negative-QTOF	splash10-004i-9000000000-152534f14ae09737cac6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iminoerythrose 4-phosphate 10V, Positive-QTOF	splash10-0f8a-9840000000-f5b17b70a0b25357b55b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iminoerythrose 4-phosphate 20V, Positive-QTOF	splash10-001j-9100000000-da18341e904520854ae0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iminoerythrose 4-phosphate 40V, Positive-QTOF	splash10-000y-9000000000-f0d033a05b9402b8ef10	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iminoerythrose 4-phosphate 10V, Negative-QTOF	splash10-002b-9000000000-fac9a479a467b2da2faf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iminoerythrose 4-phosphate 20V, Negative-QTOF	splash10-004i-9000000000-72a4e3fefcb298ea9bc4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iminoerythrose 4-phosphate 40V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

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

C12215

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18439579

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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-phosphate	details

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-phosphate	details

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-phosphate	details

Showing metabocard for Iminoerythrose 4-phosphate (HMDB0060483)

MOL for HMDB0060483 (Iminoerythrose 4-phosphate)

3D MOL for HMDB0060483 (Iminoerythrose 4-phosphate)

3D SDF for HMDB0060483 (Iminoerythrose 4-phosphate)

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

PDB for HMDB0060483 (Iminoerythrose 4-phosphate)

3D PDB for HMDB0060483 (Iminoerythrose 4-phosphate)

SMILES for HMDB0060483 (Iminoerythrose 4-phosphate)

INCHI for HMDB0060483 (Iminoerythrose 4-phosphate)

Structure for HMDB0060483 (Iminoerythrose 4-phosphate)

3D Structure for HMDB0060483 (Iminoerythrose 4-phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes

Reactions

Reactions

Reactions