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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2009-04-06 16:21:02 UTC

Update Date

2022-09-22 18:34:20 UTC

HMDB ID

HMDB0012208

Secondary Accession Numbers

HMDB12208

Metabolite Identification

Common Name

D-Erythro-imidazole-glycerol-phosphate

Description

D-Erythro-imidazole-glycerol-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. D-Erythro-imidazole-glycerol-phosphate is a very strong basic compound (based on its pKa). Outside of the human body, D-erythro-imidazole-glycerol-phosphate has been detected, but not quantified in, several different foods, such as mammee apples, scarlet beans, grass pea, olives, and bog bilberries. This could make D-erythro-imidazole-glycerol-phosphate a potential biomarker for the consumption of these foods. D-Erythro-imidazole-glycerol-phosphate is an intermediate in histidine metabolism. It is a substrate for imidazoleglycerol-phosphate dehydratase (hisB) and can be generated from phosphoribulosylformimino-AICAR-P.

Structure

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


  Mrv1652309042000352D          

 15 15  0  0  0  0            999 V2000
 9999.234310000.2012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.9491 9999.7893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.234310001.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.663110000.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9491 9998.9640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.3785 9999.7893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.093910000.2012    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.681510000.9166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.8072 9999.7893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.506210000.9166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.847710000.2837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1803 9999.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4352 9999.0141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2602 9999.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5151 9999.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 14 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012208

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H](COP(O)(O)=O)[C@@H](O)C1=CNC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/t5-,6+/m1/s1

> <INCHI_KEY>
HFYBTHCYPKEDQQ-RITPCOANSA-N

> <FORMULA>
C6H11N2O6P

> <MOLECULAR_WEIGHT>
238.1351

> <EXACT_MASS>
238.035472606

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.78655716370441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S)-2,3-dihydroxy-3-(1H-imidazol-4-yl)propoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-4.2779145684391855

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.5993663135356275

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.482402993615492

> <JCHEM_PKA_STRONGEST_BASIC>
5.78529472668903

> <JCHEM_POLAR_SURFACE_AREA>
135.9

> <JCHEM_REFRACTIVITY>
48.1795

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2,3-dihydroxy-3-(1H-imidazol-4-yl)propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0    8665.2378667.042   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8666.5728666.273   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8665.2378668.582   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8667.9048667.042   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8666.5728664.733   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8669.2408666.273   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0    8670.5758667.042   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0    8669.8058668.378   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8671.9078666.273   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8671.3458668.378   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0    8662.6498667.196   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0    8661.4038666.291   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0    8661.8798664.826   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0    8663.4198664.826   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8663.8958666.291   0.000  0.00  0.00           C+0
CONECT    1    2    3   15                                                  
CONECT    2    1    4    5                                                  
CONECT    3    1                                                            
CONECT    4    2    6                                                       
CONECT    5    2                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11   12   15                                                       
CONECT   12   13   11                                                       
CONECT   13   12   14                                                       
CONECT   14   15   13                                                       
CONECT   15   14   11    1                                                  
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0012208
HETATM    1  O1  UNL     1       3.606  -1.112  -1.297  1.00  0.00           O  
HETATM    2  P1  UNL     1       3.609  -0.062  -0.184  1.00  0.00           P  
HETATM    3  O2  UNL     1       4.415   1.310  -0.734  1.00  0.00           O  
HETATM    4  O3  UNL     1       4.410  -0.741   1.136  1.00  0.00           O  
HETATM    5  O4  UNL     1       2.003   0.253   0.200  1.00  0.00           O  
HETATM    6  C1  UNL     1       1.391  -0.989   0.460  1.00  0.00           C  
HETATM    7  C2  UNL     1      -0.056  -0.670   0.803  1.00  0.00           C  
HETATM    8  O5  UNL     1      -0.099   0.153   1.913  1.00  0.00           O  
HETATM    9  C3  UNL     1      -0.645   0.015  -0.426  1.00  0.00           C  
HETATM   10  O6  UNL     1      -0.566  -0.873  -1.494  1.00  0.00           O  
HETATM   11  C4  UNL     1      -2.033   0.447  -0.220  1.00  0.00           C  
HETATM   12  C5  UNL     1      -3.157  -0.358  -0.215  1.00  0.00           C  
HETATM   13  N1  UNL     1      -4.230   0.440   0.009  1.00  0.00           N  
HETATM   14  C6  UNL     1      -3.796   1.713   0.141  1.00  0.00           C  
HETATM   15  N2  UNL     1      -2.467   1.703   0.001  1.00  0.00           N  
HETATM   16  H1  UNL     1       3.865   2.127  -0.712  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.001  -0.417   1.978  1.00  0.00           H  
HETATM   18  H3  UNL     1       1.903  -1.515   1.295  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.383  -1.564  -0.482  1.00  0.00           H  
HETATM   20  H5  UNL     1      -0.638  -1.595   0.985  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.724   0.111   2.471  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.012   0.907  -0.663  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.726  -0.454  -2.360  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.222  -1.441  -0.360  1.00  0.00           H  
HETATM   25  H10 UNL     1      -5.211   0.073   0.060  1.00  0.00           H  
HETATM   26  H11 UNL     1      -4.452   2.539   0.325  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   16
CONECT    4   17
CONECT    5    6
CONECT    6    7   18   19
CONECT    7    8    9   20
CONECT    8   21
CONECT    9   10   11   22
CONECT   10   23
CONECT   11   12   12   15
CONECT   12   13   24
CONECT   13   14   25
CONECT   14   15   15   26
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
D-Erythro-imidazole-glycerol 3-phosphate	ChEBI
D-Erythro-imidazole-glycerol phosphate	ChEBI
D-Erythro-imidazole-glycerol 3-phosphoric acid	Generator
D-Erythro-imidazole-glycerol phosphoric acid	Generator
D-Erythro-imidazole-glycerol-phosphoric acid	Generator
D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate	HMDB
D-erythro-Imidazoleglycerol-phosphate	HMDB
D-erythro-Imidazole-glycerol-P	HMDB
D-erythro-Imidazole-glycerol-phosphate	HMDB
D-erythro-Imidazolylglycerol phosphate	HMDB
IGP	HMDB
Imidazole glycerol phosphate	HMDB
erythro-Imidazole-glycerol-P	HMDB
erythro-Imidazole-glycerol-phosphate	HMDB

Chemical Formula

C₆H₁₁N₂O₆P

Average Molecular Weight

238.1351

Monoisotopic Molecular Weight

238.035472606

IUPAC Name

[(2R,3S)-2,3-dihydroxy-3-(1H-imidazol-4-yl)propoxy]phosphonic acid

Traditional Name

(2R,3S)-2,3-dihydroxy-3-(1H-imidazol-4-yl)propoxyphosphonic acid

CAS Registry Number

36244-87-8

SMILES

O[C@H](COP(O)(O)=O)[C@@H](O)C1=CNC=N1

InChI Identifier

InChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/t5-,6+/m1/s1

InChI Key

HFYBTHCYPKEDQQ-RITPCOANSA-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
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
1,2-diol
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic nitrogen compound
Aromatic alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

imidazoles (CHEBI:17805 )
sn-glycerol 3-phosphates (CHEBI:17805 )

Ontology

Not Available

Physical Properties

State

Solid

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	22.2 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-4.3	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	1.48	ChemAxon
pKa (Strongest Basic)	5.79	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	48.18 m³·mol⁻¹	ChemAxon
Polarizability	19.79 Å³	ChemAxon
Number of Rings	1	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]+	153.756	31661259
DarkChem	[M-H]-	147.74	31661259
DeepCCS	[M+H]+	141.149	30932474
DeepCCS	[M-H]-	138.753	30932474
DeepCCS	[M-2H]-	171.949	30932474
DeepCCS	[M+Na]+	147.061	30932474
AllCCS	[M+H]+	151.6	32859911
AllCCS	[M+H-H2O]+	147.9	32859911
AllCCS	[M+NH4]+	155.0	32859911
AllCCS	[M+Na]+	156.0	32859911
AllCCS	[M-H]-	144.3	32859911
AllCCS	[M+Na-2H]-	144.8	32859911
AllCCS	[M+HCOO]-	145.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
D-Erythro-imidazole-glycerol-phosphate	O[C@H](COP(O)(O)=O)[C@@H](O)C1=CNC=N1	3283.8	Standard polar	33892256
D-Erythro-imidazole-glycerol-phosphate	O[C@H](COP(O)(O)=O)[C@@H](O)C1=CNC=N1	1888.7	Standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate	O[C@H](COP(O)(O)=O)[C@@H](O)C1=CNC=N1	2473.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
D-Erythro-imidazole-glycerol-phosphate,1TMS,isomer #1	C[Si](C)(C)O[C@H](COP(=O)(O)O)[C@@H](O)C1=C[NH]C=N1	2119.0	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,1TMS,isomer #2	C[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@H](O)COP(=O)(O)O	2084.9	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,1TMS,isomer #3	C[Si](C)(C)OP(=O)(O)OC[C@@H](O)[C@@H](O)C1=C[NH]C=N1	2162.7	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,1TMS,isomer #4	C[Si](C)(C)N1C=NC([C@H](O)[C@H](O)COP(=O)(O)O)=C1	2333.8	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,2TMS,isomer #1	C[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@@H](COP(=O)(O)O)O[Si](C)(C)C	2108.0	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,2TMS,isomer #2	C[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)C1=C[NH]C=N1	2143.9	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,2TMS,isomer #3	C[Si](C)(C)O[C@H](COP(=O)(O)O)[C@@H](O)C1=CN([Si](C)(C)C)C=N1	2317.4	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,2TMS,isomer #4	C[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@H](O)COP(=O)(O)O[Si](C)(C)C	2111.2	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,2TMS,isomer #5	C[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C)C=N1)[C@H](O)COP(=O)(O)O	2311.1	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,2TMS,isomer #6	C[Si](C)(C)OP(=O)(OC[C@@H](O)[C@@H](O)C1=C[NH]C=N1)O[Si](C)(C)C	2145.7	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,2TMS,isomer #7	C[Si](C)(C)OP(=O)(O)OC[C@@H](O)[C@@H](O)C1=CN([Si](C)(C)C)C=N1	2356.6	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #1	C[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2139.4	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #1	C[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2147.0	Standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #1	C[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2906.8	Standard polar	33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #2	C[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C)C=N1)[C@@H](COP(=O)(O)O)O[Si](C)(C)C	2307.3	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #2	C[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C)C=N1)[C@@H](COP(=O)(O)O)O[Si](C)(C)C	2282.5	Standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #2	C[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C)C=N1)[C@@H](COP(=O)(O)O)O[Si](C)(C)C	3251.5	Standard polar	33892256
D-Erythro-imidazole-glycerol-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)C1=C[NH]C=N1	2148.4	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-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)C1=C[NH]C=N1	2188.0	Standard non polar	33892256
D-Erythro-imidazole-glycerol-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)C1=C[NH]C=N1	2691.5	Standard polar	33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #4	C[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C)C=N1	2334.4	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #4	C[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C)C=N1	2277.2	Standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #4	C[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C)C=N1	3013.8	Standard polar	33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #5	C[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2124.9	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #5	C[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2176.8	Standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #5	C[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2699.3	Standard polar	33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #6	C[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C)C=N1)[C@H](O)COP(=O)(O)O[Si](C)(C)C	2334.3	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #6	C[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C)C=N1)[C@H](O)COP(=O)(O)O[Si](C)(C)C	2250.1	Standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #6	C[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C)C=N1)[C@H](O)COP(=O)(O)O[Si](C)(C)C	2969.5	Standard polar	33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #7	C[Si](C)(C)OP(=O)(OC[C@@H](O)[C@@H](O)C1=CN([Si](C)(C)C)C=N1)O[Si](C)(C)C	2353.0	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #7	C[Si](C)(C)OP(=O)(OC[C@@H](O)[C@@H](O)C1=CN([Si](C)(C)C)C=N1)O[Si](C)(C)C	2335.1	Standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #7	C[Si](C)(C)OP(=O)(OC[C@@H](O)[C@@H](O)C1=CN([Si](C)(C)C)C=N1)O[Si](C)(C)C	2816.4	Standard polar	33892256
D-Erythro-imidazole-glycerol-phosphate,4TMS,isomer #1	C[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2199.1	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,4TMS,isomer #1	C[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2173.5	Standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,4TMS,isomer #1	C[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2575.7	Standard polar	33892256
D-Erythro-imidazole-glycerol-phosphate,4TMS,isomer #2	C[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C)C=N1)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2351.4	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,4TMS,isomer #2	C[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C)C=N1)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2264.1	Standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,4TMS,isomer #2	C[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C)C=N1)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2832.3	Standard polar	33892256
D-Erythro-imidazole-glycerol-phosphate,4TMS,isomer #3	C[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C)C=N1	2365.5	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,4TMS,isomer #3	C[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C)C=N1	2319.2	Standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,4TMS,isomer #3	C[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C)C=N1	2675.6	Standard polar	33892256
D-Erythro-imidazole-glycerol-phosphate,4TMS,isomer #4	C[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C)C=N1)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2364.1	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,4TMS,isomer #4	C[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C)C=N1)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2285.5	Standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,4TMS,isomer #4	C[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C)C=N1)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2655.6	Standard polar	33892256
D-Erythro-imidazole-glycerol-phosphate,5TMS,isomer #1	C[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C)C=N1)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2416.9	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,5TMS,isomer #1	C[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C)C=N1)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2278.5	Standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,5TMS,isomer #1	C[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C)C=N1)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2578.4	Standard polar	33892256
D-Erythro-imidazole-glycerol-phosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O)[C@@H](O)C1=C[NH]C=N1	2370.4	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@H](O)COP(=O)(O)O	2308.3	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@@H](O)[C@@H](O)C1=C[NH]C=N1	2390.2	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C=NC([C@H](O)[C@H](O)COP(=O)(O)O)=C1	2580.4	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@@H](COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2533.6	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-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)C1=C[NH]C=N1	2594.2	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C=N1	2788.7	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@H](O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2543.7	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@H](O)COP(=O)(O)O	2789.9	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@@H](O)[C@@H](O)C1=C[NH]C=N1)O[Si](C)(C)C(C)(C)C	2603.8	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@@H](O)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C=N1	2798.7	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2749.3	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2694.9	Standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3105.5	Standard polar	33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@@H](COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2967.9	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@@H](COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2901.1	Standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@@H](COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3359.7	Standard polar	33892256
D-Erythro-imidazole-glycerol-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)C1=C[NH]C=N1	2770.7	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-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)C1=C[NH]C=N1	2672.5	Standard non polar	33892256
D-Erythro-imidazole-glycerol-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)C1=C[NH]C=N1	2952.5	Standard polar	33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C=N1	3001.7	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C=N1	2862.0	Standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C=N1	3190.4	Standard polar	33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2729.3	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2656.0	Standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2954.5	Standard polar	33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@H](O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2998.7	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@H](O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2833.8	Standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@H](O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3150.7	Standard polar	33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@@H](O)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C=N1)O[Si](C)(C)C(C)(C)C	3010.0	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@@H](O)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C=N1)O[Si](C)(C)C(C)(C)C	2840.1	Standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@@H](O)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C=N1)O[Si](C)(C)C(C)(C)C	3059.2	Standard polar	33892256
D-Erythro-imidazole-glycerol-phosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[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	2951.1	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[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	2793.4	Standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[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	2887.5	Standard polar	33892256
D-Erythro-imidazole-glycerol-phosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3197.4	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2991.1	Standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3076.8	Standard polar	33892256
D-Erythro-imidazole-glycerol-phosphate,4TBDMS,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)C1=CN([Si](C)(C)C(C)(C)C)C=N1	3193.9	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,4TBDMS,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)C1=CN([Si](C)(C)C(C)(C)C)C=N1	2974.7	Standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,4TBDMS,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)C1=CN([Si](C)(C)C(C)(C)C)C=N1	2990.2	Standard polar	33892256
D-Erythro-imidazole-glycerol-phosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3196.2	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2940.5	Standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2967.2	Standard polar	33892256
D-Erythro-imidazole-glycerol-phosphate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C(C)(C)C)C=N1)[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	3397.6	Semi standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C(C)(C)C)C=N1)[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	3098.6	Standard non polar	33892256
D-Erythro-imidazole-glycerol-phosphate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C(C)(C)C)C=N1)[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	2968.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - D-Erythro-imidazole-glycerol-phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9100000000-d7621780646907150961	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Erythro-imidazole-glycerol-phosphate GC-MS (2 TMS) - 70eV, Positive	splash10-014i-3902000000-672dc9789ba9dac4f90b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Erythro-imidazole-glycerol-phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Erythro-imidazole-glycerol-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 - D-Erythro-imidazole-glycerol-phosphate 10V, Positive-QTOF	splash10-000i-1590000000-995459a9c601e4f93bb9	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Erythro-imidazole-glycerol-phosphate 20V, Positive-QTOF	splash10-01bm-7930000000-7a1fc0321a5a26cb3641	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Erythro-imidazole-glycerol-phosphate 40V, Positive-QTOF	splash10-014i-9100000000-233300ba036335dbdb36	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Erythro-imidazole-glycerol-phosphate 10V, Negative-QTOF	splash10-002s-9160000000-586419351fea64eb6eaa	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Erythro-imidazole-glycerol-phosphate 20V, Negative-QTOF	splash10-004i-9000000000-4b73b23e7fb5e36e8b12	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Erythro-imidazole-glycerol-phosphate 40V, Negative-QTOF	splash10-004i-9000000000-3234231a277bb5d275a3	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Erythro-imidazole-glycerol-phosphate 10V, Positive-QTOF	splash10-0076-0930000000-9d0199b4a40acd09d950	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Erythro-imidazole-glycerol-phosphate 20V, Positive-QTOF	splash10-00dl-6900000000-61cc16ade0d5022d7ba7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Erythro-imidazole-glycerol-phosphate 40V, Positive-QTOF	splash10-014i-9000000000-5ce5f6fd52eba0bf6485	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Erythro-imidazole-glycerol-phosphate 10V, Negative-QTOF	splash10-002s-9070000000-6f235e806e9d50bbef56	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Erythro-imidazole-glycerol-phosphate 20V, Negative-QTOF	splash10-004i-9000000000-773be54506d41c124bd4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Erythro-imidazole-glycerol-phosphate 40V, Negative-QTOF	splash10-004i-9000000000-7800232852d6f8ad7663	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

D-ERYTHRO-IMIDAZOLE-GLYCEROL-P

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440431

PDB ID

Not Available

ChEBI ID

17805

Food Biomarker Ontology

Not Available

VMH ID

EIG3P

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for D-Erythro-imidazole-glycerol-phosphate (HMDB0012208)

MOL for HMDB0012208 (D-Erythro-imidazole-glycerol-phosphate)

3D MOL for HMDB0012208 (D-Erythro-imidazole-glycerol-phosphate)

3D SDF for HMDB0012208 (D-Erythro-imidazole-glycerol-phosphate)

3D-SDF for HMDB0012208 (D-Erythro-imidazole-glycerol-phosphate)

PDB for HMDB0012208 (D-Erythro-imidazole-glycerol-phosphate)

3D PDB for HMDB0012208 (D-Erythro-imidazole-glycerol-phosphate)

SMILES for HMDB0012208 (D-Erythro-imidazole-glycerol-phosphate)

INCHI for HMDB0012208 (D-Erythro-imidazole-glycerol-phosphate)

Structure for HMDB0012208 (D-Erythro-imidazole-glycerol-phosphate)

3D Structure for HMDB0012208 (D-Erythro-imidazole-glycerol-phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra