MiMeDB: Showing metabocard for Histidinol phosphate (MMDBc0029707)

Plant

Animal

Pharmaceutical

Xenobiotic

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:38:23 UTC

Update Date

2024-10-11 04:47:00 UTC

Metabolite ID

MMDBc0029707

Metabolite Identification

Common Name

Histidinol phosphate

Description

Histidinol phosphate is a member of the chemical class known as Phosphoethanolamines. These are compounds containing a phosphate linked to the second carbon of an ethanolamine. L-histidinol phosphate (CHEBI:16996) has functional parent L-histidinol (CHEBI:16255) L-histidinol phosphate (CHEBI:16996) is a phosphoethanolamine (CHEBI:36711) L-histidinol phosphate (CHEBI:16996) is conjugate acid of L-histidinol phosphate (CHEBI:57980)

Structure

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

 
  Mrv0541 02241222062D          
 
 14 14  0  0  1  0            999 V2000
   18.8444   -9.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1361   -9.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4243   -9.9859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7154   -9.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0036   -9.9859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1706   -9.9849    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.1663   -9.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3392   -9.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1663  -10.8163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4226  -10.8172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9353  -10.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7506  -10.9829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1635  -10.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6035   -9.6436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  2  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  2  3  1  0  0  0  0
  3 10  1  6  0  0  0
  1 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029707

> <DATABASE_NAME>
MIME

> <SMILES>
N[C@H](COP(O)(O)=O)CC1=CNC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/t5-/m0/s1

> <INCHI_KEY>
CWNDERHTHMWBSI-YFKPBYRVSA-N

> <FORMULA>
C6H12N3O4P

> <MOLECULAR_WEIGHT>
221.1509

> <EXACT_MASS>
221.056542399

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.40789171621973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-2.9241371802886

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.733002703308064

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5852216576798401

> <JCHEM_PKA_STRONGEST_BASIC>
9.668584795241904

> <JCHEM_POLAR_SURFACE_AREA>
121.46

> <JCHEM_REFRACTIVITY>
48.498799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-histidinol phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      35.176 -18.640   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.854 -17.885   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.525 -18.640   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.202 -17.885   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      29.873 -18.640   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0      28.318 -18.638   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      28.310 -17.087   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      26.767 -18.638   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      28.310 -20.190   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      32.522 -20.192   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      35.346 -20.185   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      36.868 -20.501   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      37.639 -19.152   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      36.593 -18.001   0.000  0.00  0.00           N+0
CONECT    1    2   11   14                                                  
CONECT    2    1    3                                                       
CONECT    3    4    2   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    3                                                            
CONECT   11    1   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    1                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

Synonyms

Value	Source
PHOSPHORIC ACID mono-[2-amino-3-(3H-imidazol-4-yl)-propyl]ester	ChEBI
PHOSPHate mono-[2-amino-3-(3H-imidazol-4-yl)-propyl]ester	Generator
L-Histidinol phosphoric acid	Generator
L-Histidinol-phosphoric acid	Generator

Molecular Formula

C₆H₁₂N₃O₄P

Average Mass

221.1509

Monoisotopic Mass

221.056542399

IUPAC Name

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

Traditional Name

L-histidinol phosphate

CAS Registry Number

25680-11-9

SMILES

N[C@H](COP(O)(O)=O)CC1=CNC=N1

InChI Identifier

InChI=1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/t5-/m0/s1

InChI Key

CWNDERHTHMWBSI-YFKPBYRVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphoethanolamines. Phosphoethanolamines are compounds containing a phosphate linked to the second carbon of an ethanolamine.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Phosphoethanolamines

Alternative Parents

Substituents

Phosphoethanolamine
Monoalkyl phosphate
Aralkylamine
Alkyl phosphate
Azole
Imidazole
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Amine
Hydrocarbon derivative
Organic oxide
Primary amine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

phosphoethanolamine (CHEBI:16996 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	28.3 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-2.9	ChemAxon
logS	-0.89	ALOGPS
pKa (Strongest Acidic)	1.59	ChemAxon
pKa (Strongest Basic)	9.67	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	121.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	48.5 m³·mol⁻¹	ChemAxon
Polarizability	19.41 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ot-9400000000-333e612fa190153df384	2016-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0930000000-cc0895a3b67477c5eeff	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-1900000000-cc51981a90f1d800f6f4	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-8900000000-3fa09c1f1dc010de9d7b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fs-9170000000-dc9d660f4a14ca66a594	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-df617ed344615d266657	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-e746788c3cca47e1c603	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0390000000-4906696b64984e6ddde7	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-2940000000-603ed7f6f5b985649ea7	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053r-9200000000-8c0fe54a8e1f6076fcbb	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-1090000000-c6cd42f4da2ff0f79aba	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-2dd173dfe9a30642b89d	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-10-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	563.2
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	525.2
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (void)	2025-10-23	40.8
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	224.3
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	299.6
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (void)	2025-10-23	293.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	360.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	1104.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	783.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	186.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	783.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (void)	2025-10-23	192.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	30.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	496.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	969.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-23	104.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	401.2
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	540.0
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	536.0

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Histidinol phosphate_TMS_1	C[Si](C)(C)OP(=O)(O)OC[C@@H](N)CC1=C[NH]C=N1	standard non polar	2025-10-23	1735.06
Gas Chromatography	Histidinol phosphate_TMS_2	C[Si](C)(C)N[C@H](COP(=O)(O)O)CC1=C[NH]C=N1	standard non polar	2025-10-23	1965.88
Gas Chromatography	Histidinol phosphate_TMS_3	C[Si](C)(C)N1C=NC(C[C@H](N)COP(=O)(O)O)=C1	standard non polar	2025-10-23	2149.76
Gas Chromatography	Histidinol phosphate_TMS_4	C[Si](C)(C)OP(=O)(OC[C@@H](N)CC1=C[NH]C=N1)O[Si](C)(C)C	standard non polar	2025-10-23	2284.01
Gas Chromatography	Histidinol phosphate_TMS_5	C[Si](C)(C)N[C@H](COP(=O)(O)O[Si](C)(C)C)CC1=C[NH]C=N1	standard non polar	2025-10-23	1833.32
Gas Chromatography	Histidinol phosphate_TMS_6	C[Si](C)(C)OP(=O)(O)OC[C@@H](N)CC1=CN([Si](C)(C)C)C=N1	standard non polar	2025-10-23	2060.61
Gas Chromatography	Histidinol phosphate_TMS_7	C[Si](C)(C)N([C@H](COP(=O)(O)O)CC1=C[NH]C=N1)[Si](C)(C)C	standard non polar	2025-10-23	2152.86
Gas Chromatography	Histidinol phosphate_TMS_8	C[Si](C)(C)N[C@H](COP(=O)(O)O)CC1=CN([Si](C)(C)C)C=N1	standard non polar	2025-10-23	1521.53
Gas Chromatography	Histidinol phosphate_TMS_9	C[Si](C)(C)N[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC1=C[NH]C=N1	standard non polar	2025-10-23	2107.64
Gas Chromatography	Histidinol phosphate_TMS_10	C[Si](C)(C)OP(=O)(OC[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)O[Si](C)(C)C	standard non polar	2025-10-23	1952.65
Gas Chromatography	Histidinol phosphate_TMS_11	C[Si](C)(C)OP(=O)(O)OC[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1278.67
Gas Chromatography	Histidinol phosphate_TMS_12	C[Si](C)(C)N[C@H](COP(=O)(O)O[Si](C)(C)C)CC1=CN([Si](C)(C)C)C=N1	standard non polar	2025-10-23	1297.81
Gas Chromatography	Histidinol phosphate_TMS_13	C[Si](C)(C)N([C@H](COP(=O)(O)O)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	standard non polar	2025-10-23	2513.17
Gas Chromatography	Histidinol phosphate_TMS_14	C[Si](C)(C)OP(=O)(OC[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	3445.88
Gas Chromatography	Histidinol phosphate_TMS_15	C[Si](C)(C)N[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC1=CN([Si](C)(C)C)C=N1	standard non polar	2025-10-23	1310.24
Gas Chromatography	Histidinol phosphate_TMS_16	C[Si](C)(C)OP(=O)(O)OC[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1313.36
Gas Chromatography	Histidinol phosphate_TMS_17	C[Si](C)(C)OP(=O)(OC[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1783.9
Gas Chromatography	Histidinol phosphate_TMS_1	C[Si](C)(C)OP(=O)(O)OC[C@@H](N)CC1=C[NH]C=N1	standard polar	2025-10-23	2439.47
Gas Chromatography	Histidinol phosphate_TMS_2	C[Si](C)(C)N[C@H](COP(=O)(O)O)CC1=C[NH]C=N1	standard polar	2025-10-23	1540.65
Gas Chromatography	Histidinol phosphate_TMS_3	C[Si](C)(C)N1C=NC(C[C@H](N)COP(=O)(O)O)=C1	standard polar	2025-10-23	2013.63
Gas Chromatography	Histidinol phosphate_TMS_4	C[Si](C)(C)OP(=O)(OC[C@@H](N)CC1=C[NH]C=N1)O[Si](C)(C)C	standard polar	2025-10-23	2144.67
Gas Chromatography	Histidinol phosphate_TMS_5	C[Si](C)(C)N[C@H](COP(=O)(O)O[Si](C)(C)C)CC1=C[NH]C=N1	standard polar	2025-10-23	2344.97
Gas Chromatography	Histidinol phosphate_TMS_6	C[Si](C)(C)OP(=O)(O)OC[C@@H](N)CC1=CN([Si](C)(C)C)C=N1	standard polar	2025-10-23	2265.01
Gas Chromatography	Histidinol phosphate_TMS_7	C[Si](C)(C)N([C@H](COP(=O)(O)O)CC1=C[NH]C=N1)[Si](C)(C)C	standard polar	2025-10-23	2202.77
Gas Chromatography	Histidinol phosphate_TMS_8	C[Si](C)(C)N[C@H](COP(=O)(O)O)CC1=CN([Si](C)(C)C)C=N1	standard polar	2025-10-23	2495.26
Gas Chromatography	Histidinol phosphate_TMS_9	C[Si](C)(C)N[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC1=C[NH]C=N1	standard polar	2025-10-23	1777.61
Gas Chromatography	Histidinol phosphate_TMS_10	C[Si](C)(C)OP(=O)(OC[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)O[Si](C)(C)C	standard polar	2025-10-23	2342.3
Gas Chromatography	Histidinol phosphate_TMS_11	C[Si](C)(C)OP(=O)(O)OC[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	1431.05
Gas Chromatography	Histidinol phosphate_TMS_12	C[Si](C)(C)N[C@H](COP(=O)(O)O[Si](C)(C)C)CC1=CN([Si](C)(C)C)C=N1	standard polar	2025-10-23	2044.65
Gas Chromatography	Histidinol phosphate_TMS_13	C[Si](C)(C)N([C@H](COP(=O)(O)O)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	standard polar	2025-10-23	2719.53
Gas Chromatography	Histidinol phosphate_TMS_14	C[Si](C)(C)OP(=O)(OC[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2362.79
Gas Chromatography	Histidinol phosphate_TMS_15	C[Si](C)(C)N[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC1=CN([Si](C)(C)C)C=N1	standard polar	2025-10-23	2411.29
Gas Chromatography	Histidinol phosphate_TMS_16	C[Si](C)(C)OP(=O)(O)OC[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	2844.78
Gas Chromatography	Histidinol phosphate_TMS_17	C[Si](C)(C)OP(=O)(OC[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2003.61

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference
Drugs - Antimicrobial	U.S. Environmental Protection Agency	CompTox
Cosmetics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0304403

DrugBank ID

DB03997

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

439398

PDB ID

Not Available

ChEBI ID

16996

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

van der Werf MJ, Overkamp KM, Muilwijk B, Coulier L, Hankemeier T: Microbial metabolomics: toward a platform with full metabolome coverage. Anal Biochem. 2007 Nov 1;370(1):17-25. doi: 10.1016/j.ab.2007.07.022. Epub 2007 Aug 1. [PubMed:17765195 ]
Keseler IM, Collado-Vides J, Santos-Zavaleta A, Peralta-Gil M, Gama-Castro S, Muniz-Rascado L, Bonavides-Martinez C, Paley S, Krummenacker M, Altman T, Kaipa P, Spaulding A, Pacheco J, Latendresse M, Fulcher C, Sarker M, Shearer AG, Mackie A, Paulsen I, Gunsalus RP, Karp PD: EcoCyc: a comprehensive database of Escherichia coli biology. Nucleic Acids Res. 2011 Jan;39(Database issue):D583-90. doi: 10.1093/nar/gkq1143. Epub 2010 Nov 21. [PubMed:21097882 ]
Kanehisa M, Goto S, Sato Y, Furumichi M, Tanabe M: KEGG for integration and interpretation of large-scale molecular data sets. Nucleic Acids Res. 2012 Jan;40(Database issue):D109-14. doi: 10.1093/nar/gkr988. Epub 2011 Nov 10. [PubMed:22080510 ]

Showing metabocard for Histidinol phosphate (MMDBc0029707)

MOL for #<Metabolite:0x00007f2df0f3af28>

3D MOL for #<Metabolite:0x00007f2df0f3af28>

3D SDF for #<Metabolite:0x00007f2df0f3af28>

3D-SDF for #<Metabolite:0x00007f2df0f3af28>

PDB for #<Metabolite:0x00007f2df0f3af28>

3D PDB for #<Metabolite:0x00007f2df0f3af28>

SMILES for #<Metabolite:0x00007f2df0f3af28>

INCHI for #<Metabolite:0x00007f2df0f3af28>

Structure for #<Metabolite:0x00007f2df0f3af28>

3D Structure for #<Metabolite:0x00007f2df0f3af28>