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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:58:05 UTC

Update Date

2021-10-01 22:51:36 UTC

HMDB ID

HMDB0256480

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Phosphohistidine

Description

Phosphohistidine belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. In humans, phosphohistidine is involved in the fructose intolerance, hereditary pathway. Phosphohistidine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Phosphohistidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phosphohistidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phosphohistidine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112118582D          

 15 15  0  0  0  0            999 V2000
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    4.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487    4.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737    2.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256480

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(CC1=CN=CN1)NP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N3O5P/c10-6(11)5(9-15(12,13)14)1-4-2-7-3-8-4/h2-3,5H,1H2,(H,7,8)(H,10,11)(H3,9,12,13,14)

> <INCHI_KEY>
FDIKHVQUPVCJFA-UHFFFAOYSA-N

> <FORMULA>
C6H10N3O5P

> <MOLECULAR_WEIGHT>
235.136

> <EXACT_MASS>
235.035807432

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.20084637387532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(1H-imidazol-5-yl)-2-(phosphonoamino)propanoic acid

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-3.0625326399365824

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.728003989884699

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7581325936676335

> <JCHEM_PKA_STRONGEST_BASIC>
7.0038134671202465

> <JCHEM_POLAR_SURFACE_AREA>
135.54000000000002

> <JCHEM_REFRACTIVITY>
49.2242

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3H-imidazol-4-yl)-2-(phosphonoamino)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.306   1.175   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.290  -0.290   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.608   3.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.941   4.390   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.608   2.080   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -0.274   5.930   0.000  0.00  0.00           N+0
HETATM   12  P   UNK     0      -1.608   6.700   0.000  0.00  0.00           P+0
HETATM   13  O   UNK     0      -2.941   7.470   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.838   8.034   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.378   5.366   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    1                                                       
CONECT    6    2    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-(1H-Imidazol-5-yl)-2-(phosphonoamino)propanoate	HMDB

Chemical Formula

C₆H₁₀N₃O₅P

Average Molecular Weight

235.136

Monoisotopic Molecular Weight

235.035807432

IUPAC Name

3-(1H-imidazol-5-yl)-2-(phosphonoamino)propanoic acid

Traditional Name

3-(3H-imidazol-4-yl)-2-(phosphonoamino)propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(CC1=CN=CN1)NP(O)(O)=O

InChI Identifier

InChI=1S/C6H10N3O5P/c10-6(11)5(9-15(12,13)14)1-4-2-7-3-8-4/h2-3,5H,1H2,(H,7,8)(H,10,11)(H3,9,12,13,14)

InChI Key

FDIKHVQUPVCJFA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Histidine and derivatives

Alternative Parents

Substituents

Histidine or derivatives
Imidazolyl carboxylic acid derivative
Organic phosphoric acid derivative
Organic phosphoric acid amide
Azole
Imidazole
Heteroaromatic compound
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Azacycle
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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
logP	-1.9	ALOGPS
logP	-3.1	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	2.76	ChemAxon
pKa (Strongest Basic)	7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.54 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	49.22 m³·mol⁻¹	ChemAxon
Polarizability	19.2 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
DeepCCS	[M+H]+	137.083	30932474
DeepCCS	[M-H]-	134.215	30932474
DeepCCS	[M-2H]-	170.649	30932474
DeepCCS	[M+Na]+	146.188	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phosphohistidine	OC(=O)C(CC1=CN=CN1)NP(O)(O)=O	3244.3	Standard polar	33892256
Phosphohistidine	OC(=O)C(CC1=CN=CN1)NP(O)(O)=O	1898.5	Standard non polar	33892256
Phosphohistidine	OC(=O)C(CC1=CN=CN1)NP(O)(O)=O	2649.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phosphohistidine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NP(=O)(O)O[Si](C)(C)C	2377.5	Semi standard non polar	33892256
Phosphohistidine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NP(=O)(O)O[Si](C)(C)C	2111.4	Standard non polar	33892256
Phosphohistidine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NP(=O)(O)O[Si](C)(C)C	3091.4	Standard polar	33892256
Phosphohistidine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NP(=O)(O)O	2428.2	Semi standard non polar	33892256
Phosphohistidine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NP(=O)(O)O	2174.7	Standard non polar	33892256
Phosphohistidine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NP(=O)(O)O	3505.5	Standard polar	33892256
Phosphohistidine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)P(=O)(O)O	2358.1	Semi standard non polar	33892256
Phosphohistidine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)P(=O)(O)O	2210.6	Standard non polar	33892256
Phosphohistidine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)P(=O)(O)O	3182.1	Standard polar	33892256
Phosphohistidine,2TMS,isomer #4	C[Si](C)(C)OP(=O)(NC(CC1=CN=C[NH]1)C(=O)O)O[Si](C)(C)C	2410.2	Semi standard non polar	33892256
Phosphohistidine,2TMS,isomer #4	C[Si](C)(C)OP(=O)(NC(CC1=CN=C[NH]1)C(=O)O)O[Si](C)(C)C	2229.2	Standard non polar	33892256
Phosphohistidine,2TMS,isomer #4	C[Si](C)(C)OP(=O)(NC(CC1=CN=C[NH]1)C(=O)O)O[Si](C)(C)C	2961.7	Standard polar	33892256
Phosphohistidine,2TMS,isomer #5	C[Si](C)(C)OP(=O)(O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C	2352.8	Semi standard non polar	33892256
Phosphohistidine,2TMS,isomer #5	C[Si](C)(C)OP(=O)(O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C	2267.3	Standard non polar	33892256
Phosphohistidine,2TMS,isomer #5	C[Si](C)(C)OP(=O)(O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C	3067.0	Standard polar	33892256
Phosphohistidine,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O	2443.4	Semi standard non polar	33892256
Phosphohistidine,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O	2239.2	Standard non polar	33892256
Phosphohistidine,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O	3255.5	Standard polar	33892256
Phosphohistidine,2TMS,isomer #7	C[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)P(=O)(O)O	2467.3	Semi standard non polar	33892256
Phosphohistidine,2TMS,isomer #7	C[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)P(=O)(O)O	2324.7	Standard non polar	33892256
Phosphohistidine,2TMS,isomer #7	C[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)P(=O)(O)O	3309.4	Standard polar	33892256
Phosphohistidine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2375.4	Semi standard non polar	33892256
Phosphohistidine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2139.4	Standard non polar	33892256
Phosphohistidine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2699.3	Standard polar	33892256
Phosphohistidine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NP(=O)(O)O[Si](C)(C)C	2433.3	Semi standard non polar	33892256
Phosphohistidine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NP(=O)(O)O[Si](C)(C)C	2211.2	Standard non polar	33892256
Phosphohistidine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NP(=O)(O)O[Si](C)(C)C	2996.0	Standard polar	33892256
Phosphohistidine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2326.3	Semi standard non polar	33892256
Phosphohistidine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2238.6	Standard non polar	33892256
Phosphohistidine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2863.6	Standard polar	33892256
Phosphohistidine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O	2457.4	Semi standard non polar	33892256
Phosphohistidine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O	2306.0	Standard non polar	33892256
Phosphohistidine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O	3094.0	Standard polar	33892256
Phosphohistidine,3TMS,isomer #5	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C	2350.8	Semi standard non polar	33892256
Phosphohistidine,3TMS,isomer #5	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C	2332.5	Standard non polar	33892256
Phosphohistidine,3TMS,isomer #5	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C	2728.1	Standard polar	33892256
Phosphohistidine,3TMS,isomer #6	C[Si](C)(C)OP(=O)(NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2443.7	Semi standard non polar	33892256
Phosphohistidine,3TMS,isomer #6	C[Si](C)(C)OP(=O)(NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2285.8	Standard non polar	33892256
Phosphohistidine,3TMS,isomer #6	C[Si](C)(C)OP(=O)(NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2870.4	Standard polar	33892256
Phosphohistidine,3TMS,isomer #7	C[Si](C)(C)OP(=O)(O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2451.5	Semi standard non polar	33892256
Phosphohistidine,3TMS,isomer #7	C[Si](C)(C)OP(=O)(O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2360.7	Standard non polar	33892256
Phosphohistidine,3TMS,isomer #7	C[Si](C)(C)OP(=O)(O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2988.8	Standard polar	33892256
Phosphohistidine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2429.2	Semi standard non polar	33892256
Phosphohistidine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2249.1	Standard non polar	33892256
Phosphohistidine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2668.2	Standard polar	33892256
Phosphohistidine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2343.5	Semi standard non polar	33892256
Phosphohistidine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2292.1	Standard non polar	33892256
Phosphohistidine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2578.5	Standard polar	33892256
Phosphohistidine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2441.4	Semi standard non polar	33892256
Phosphohistidine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2345.2	Standard non polar	33892256
Phosphohistidine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2831.3	Standard polar	33892256
Phosphohistidine,4TMS,isomer #4	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2467.5	Semi standard non polar	33892256
Phosphohistidine,4TMS,isomer #4	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2430.7	Standard non polar	33892256
Phosphohistidine,4TMS,isomer #4	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2717.7	Standard polar	33892256
Phosphohistidine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2452.2	Semi standard non polar	33892256
Phosphohistidine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2406.4	Standard non polar	33892256
Phosphohistidine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2612.5	Standard polar	33892256
Phosphohistidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NP(=O)(O)O[Si](C)(C)C(C)(C)C	2850.4	Semi standard non polar	33892256
Phosphohistidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NP(=O)(O)O[Si](C)(C)C(C)(C)C	2547.6	Standard non polar	33892256
Phosphohistidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NP(=O)(O)O[Si](C)(C)C(C)(C)C	3262.2	Standard polar	33892256
Phosphohistidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NP(=O)(O)O	2917.7	Semi standard non polar	33892256
Phosphohistidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NP(=O)(O)O	2626.8	Standard non polar	33892256
Phosphohistidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NP(=O)(O)O	3554.9	Standard polar	33892256
Phosphohistidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	2830.4	Semi standard non polar	33892256
Phosphohistidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	2637.4	Standard non polar	33892256
Phosphohistidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	3344.7	Standard polar	33892256
Phosphohistidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(NC(CC1=CN=C[NH]1)C(=O)O)O[Si](C)(C)C(C)(C)C	2855.0	Semi standard non polar	33892256
Phosphohistidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(NC(CC1=CN=C[NH]1)C(=O)O)O[Si](C)(C)C(C)(C)C	2625.1	Standard non polar	33892256
Phosphohistidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(NC(CC1=CN=C[NH]1)C(=O)O)O[Si](C)(C)C(C)(C)C	3161.5	Standard polar	33892256
Phosphohistidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C	2820.8	Semi standard non polar	33892256
Phosphohistidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C	2644.9	Standard non polar	33892256
Phosphohistidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C	3259.0	Standard polar	33892256
Phosphohistidine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	2928.5	Semi standard non polar	33892256
Phosphohistidine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	2664.2	Standard non polar	33892256
Phosphohistidine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	3385.3	Standard polar	33892256
Phosphohistidine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)P(=O)(O)O	2957.8	Semi standard non polar	33892256
Phosphohistidine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)P(=O)(O)O	2715.1	Standard non polar	33892256
Phosphohistidine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)P(=O)(O)O	3442.0	Standard polar	33892256
Phosphohistidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3035.6	Semi standard non polar	33892256
Phosphohistidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2714.9	Standard non polar	33892256
Phosphohistidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2971.6	Standard polar	33892256
Phosphohistidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NP(=O)(O)O[Si](C)(C)C(C)(C)C	3120.5	Semi standard non polar	33892256
Phosphohistidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NP(=O)(O)O[Si](C)(C)C(C)(C)C	2837.0	Standard non polar	33892256
Phosphohistidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NP(=O)(O)O[Si](C)(C)C(C)(C)C	3172.2	Standard polar	33892256
Phosphohistidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3022.8	Semi standard non polar	33892256
Phosphohistidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	2803.6	Standard non polar	33892256
Phosphohistidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3105.1	Standard polar	33892256
Phosphohistidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	3155.7	Semi standard non polar	33892256
Phosphohistidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	2934.7	Standard non polar	33892256
Phosphohistidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O	3282.0	Standard polar	33892256
Phosphohistidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C	3036.4	Semi standard non polar	33892256
Phosphohistidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C	2817.8	Standard non polar	33892256
Phosphohistidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C	3021.2	Standard polar	33892256
Phosphohistidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	3114.7	Semi standard non polar	33892256
Phosphohistidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	2867.8	Standard non polar	33892256
Phosphohistidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	3095.2	Standard polar	33892256
Phosphohistidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3157.8	Semi standard non polar	33892256
Phosphohistidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2912.5	Standard non polar	33892256
Phosphohistidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3207.6	Standard polar	33892256
Phosphohistidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3279.9	Semi standard non polar	33892256
Phosphohistidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2988.3	Standard non polar	33892256
Phosphohistidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2979.9	Standard polar	33892256
Phosphohistidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3220.1	Semi standard non polar	33892256
Phosphohistidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2944.2	Standard non polar	33892256
Phosphohistidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2934.8	Standard polar	33892256
Phosphohistidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3314.2	Semi standard non polar	33892256
Phosphohistidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3088.4	Standard non polar	33892256
Phosphohistidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3098.8	Standard polar	33892256
Phosphohistidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3340.0	Semi standard non polar	33892256
Phosphohistidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3067.1	Standard non polar	33892256
Phosphohistidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3038.8	Standard polar	33892256
Phosphohistidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3476.9	Semi standard non polar	33892256
Phosphohistidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3231.2	Standard non polar	33892256
Phosphohistidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3008.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphohistidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-5910000000-017114c3ff53bf185373	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphohistidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphohistidine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphohistidine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphohistidine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphohistidine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphohistidine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphohistidine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphohistidine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphohistidine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

19980563

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21120283

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Enzymes

Enzyme Details

1. 14 kDa phosphohistidine phosphatase

General function:: Involved in phosphohistidine phosphatase activity
Specific function:: Exhibits phosphohistidine phosphatase activity.
Gene Name:: PHPT1
Uniprot ID:: Q9NRX4
Molecular weight:: Not Available

Enzyme Details

2. Polyphosphate kinase

General function:: Not Available
Specific function:: Catalyzes the reversible transfer of the terminal phosphate of ATP to form a long-chain polyphosphate (polyP).
Gene Name:: PPK
Uniprot ID:: B9KCQ6
Molecular weight:: 80402.75

Enzyme Details

3. Polyphosphate kinase

General function:: Not Available
Specific function:: Catalyzes the reversible transfer of the terminal phosphate of ATP to form a long-chain polyphosphate (polyP).
Gene Name:: PPK
Uniprot ID:: Q6G327
Molecular weight:: 82646.115

Enzyme Details

4. Polyphosphate kinase

General function:: Not Available
Specific function:: Catalyzes the reversible transfer of the terminal phosphate of ATP to form a long-chain polyphosphate (polyP).
Gene Name:: PPK
Uniprot ID:: A7I3Z5
Molecular weight:: 80338.955

Enzyme Details

5. Polyphosphate kinase

General function:: Not Available
Specific function:: Catalyzes the reversible transfer of the terminal phosphate of ATP to form a long-chain polyphosphate (polyP).
Gene Name:: PPK
Uniprot ID:: A7H220
Molecular weight:: 80497.945

Enzyme Details

6. Polyphosphate kinase

General function:: Not Available
Specific function:: Catalyzes the reversible transfer of the terminal phosphate of ATP to form a long-chain polyphosphate (polyP).
Gene Name:: PPK
Uniprot ID:: Q4L8X9
Molecular weight:: 83508.75

Enzyme Details

7. Polyphosphate kinase

General function:: Not Available
Specific function:: Catalyzes the reversible transfer of the terminal phosphate of ATP to form a long-chain polyphosphate (polyP).
Gene Name:: PPK
Uniprot ID:: Q9ZM10
Molecular weight:: 77849.43

Showing metabocard for Phosphohistidine (HMDB0256480)

MOL for HMDB0256480 (Phosphohistidine)

3D MOL for HMDB0256480 (Phosphohistidine)

3D SDF for HMDB0256480 (Phosphohistidine)

3D-SDF for HMDB0256480 (Phosphohistidine)

PDB for HMDB0256480 (Phosphohistidine)

3D PDB for HMDB0256480 (Phosphohistidine)

SMILES for HMDB0256480 (Phosphohistidine)

INCHI for HMDB0256480 (Phosphohistidine)

Structure for HMDB0256480 (Phosphohistidine)

3D Structure for HMDB0256480 (Phosphohistidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra

Enzymes