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Showing metabocard for L-histidinol-phosphate (HMDB0304403)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 09:31:00 UTC
Update Date2021-09-24 09:31:00 UTC
HMDB IDHMDB0304403
Secondary Accession NumbersNone
Metabolite Identification
Common NameL-histidinol-phosphate
DescriptionL-histidinol-phosphate is a member of the class of compounds known as phosphoethanolamines. Phosphoethanolamines are compounds containing a phosphate linked to the second carbon of an ethanolamine. L-histidinol-phosphate is soluble (in water) and a moderately acidic compound (based on its pKa). L-histidinol-phosphate can be found in a number of food items such as sorghum, devilfish, spearmint, and deerberry, which makes L-histidinol-phosphate a potential biomarker for the consumption of these food products. L-histidinol-phosphate exists in E.coli (prokaryote) and yeast (eukaryote).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304403 (L-histidinol-phosphate)

 
  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
Download

3D MOL for HMDB0304403 (L-histidinol-phosphate)

HMDB0304403
     RDKit          3D
L-histidinol-phosphate
 26 26  0  0  0  0  0  0  0  0999 V2000
    0.8554   -1.9594   -0.0524 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695   -0.8272    0.3217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3536   -1.0806   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1933   -0.0159    0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733   -0.3202   -0.3118 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.9742   -1.7519   -0.7335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8348    0.0588    0.9606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0935    0.6540   -1.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207    0.4620   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895    0.8438    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0396    0.5188   -0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0918    1.0895    0.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828    1.7408    1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526    1.5966    1.0576 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860   -2.1890   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711   -2.1547    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745   -0.7562    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836   -1.9880    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264   -1.2330   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483    0.9441    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4952    1.4276   -1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261    0.3782   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889    1.2554    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -0.0683   -1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1012    1.0516   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122    2.3231    1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  1
  3 18  1  0
  3 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
M  END
Download

3D SDF for HMDB0304403 (L-histidinol-phosphate)

 
  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>
HMDB0304403

> <DATABASE_NAME>
hmdb

> <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

$$$$
Download

3D-SDF for HMDB0304403 (L-histidinol-phosphate)

HMDB0304403
     RDKit          3D
L-histidinol-phosphate
 26 26  0  0  0  0  0  0  0  0999 V2000
    0.8554   -1.9594   -0.0524 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695   -0.8272    0.3217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3536   -1.0806   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1933   -0.0159    0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733   -0.3202   -0.3118 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.9742   -1.7519   -0.7335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8348    0.0588    0.9606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0935    0.6540   -1.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207    0.4620   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895    0.8438    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0396    0.5188   -0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0918    1.0895    0.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828    1.7408    1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526    1.5966    1.0576 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860   -2.1890   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711   -2.1547    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745   -0.7562    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836   -1.9880    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264   -1.2330   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483    0.9441    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4952    1.4276   -1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261    0.3782   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889    1.2554    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -0.0683   -1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1012    1.0516   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122    2.3231    1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  1
  3 18  1  0
  3 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
M  END
Download

PDB for HMDB0304403 (L-histidinol-phosphate)

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
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3D PDB for HMDB0304403 (L-histidinol-phosphate)

COMPND    HMDB0304403
HETATM    1  N1  UNL     1       0.855  -1.959  -0.052  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.070  -0.827   0.322  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.354  -1.081  -0.129  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.193  -0.016   0.200  1.00  0.00           O  
HETATM    5  P1  UNL     1      -3.773  -0.320  -0.312  1.00  0.00           P  
HETATM    6  O2  UNL     1      -3.974  -1.752  -0.733  1.00  0.00           O  
HETATM    7  O3  UNL     1      -4.835   0.059   0.961  1.00  0.00           O  
HETATM    8  O4  UNL     1      -4.094   0.654  -1.667  1.00  0.00           O  
HETATM    9  C3  UNL     1       0.521   0.462  -0.309  1.00  0.00           C  
HETATM   10  C4  UNL     1       1.889   0.844   0.018  1.00  0.00           C  
HETATM   11  C5  UNL     1       3.040   0.519  -0.653  1.00  0.00           C  
HETATM   12  N2  UNL     1       4.092   1.089   0.004  1.00  0.00           N  
HETATM   13  C6  UNL     1       3.583   1.741   1.044  1.00  0.00           C  
HETATM   14  N3  UNL     1       2.253   1.597   1.058  1.00  0.00           N  
HETATM   15  H1  UNL     1       0.886  -2.189  -1.039  1.00  0.00           H  
HETATM   16  H2  UNL     1       1.671  -2.155   0.517  1.00  0.00           H  
HETATM   17  H3  UNL     1       0.074  -0.756   1.427  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.784  -1.988   0.347  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.426  -1.233  -1.222  1.00  0.00           H  
HETATM   20  H6  UNL     1      -4.548   0.944   1.345  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.495   1.428  -1.710  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.326   0.378  -1.398  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.189   1.255   0.062  1.00  0.00           H  
HETATM   24  H10 UNL     1       3.192  -0.068  -1.538  1.00  0.00           H  
HETATM   25  H11 UNL     1       5.101   1.052  -0.222  1.00  0.00           H  
HETATM   26  H12 UNL     1       4.112   2.323   1.806  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3    9   17
CONECT    3    4   18   19
CONECT    4    5
CONECT    5    6    6    7    8
CONECT    7   20
CONECT    8   21
CONECT    9   10   22   23
CONECT   10   11   11   14
CONECT   11   12   24
CONECT   12   13   25
CONECT   13   14   14   26
END
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SMILES for HMDB0304403 (L-histidinol-phosphate)

N[C@H](COP(O)(O)=O)CC1=CNC=N1
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INCHI for HMDB0304403 (L-histidinol-phosphate)

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
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View in JSmolView Stereo Labels
Synonyms
ValueSource
PHOSPHORIC ACID mono-[2-amino-3-(3H-imidazol-4-yl)-propyl]esterChEBI
PHOSPHate mono-[2-amino-3-(3H-imidazol-4-yl)-propyl]esterGenerator
L-Histidinol phosphoric acidGenerator
L-Histidinol-phosphoric acidGenerator
Chemical FormulaC6H12N3O4P
Average Molecular Weight221.1509
Monoisotopic Molecular Weight221.056542399
IUPAC Name[(2S)-2-amino-3-(1H-imidazol-4-yl)propoxy]phosphonic acid
Traditional NameL-histidinol phosphate
CAS Registry NumberNot Available
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 KeyCWNDERHTHMWBSI-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentPhosphoethanolamines
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 FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB03997
Phenol Explorer Compound IDNot Available
FooDB IDFDB030967
KNApSAcK IDC00007480
Chemspider ID388515
KEGG Compound IDC01100
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound439398
PDB IDNot Available
ChEBI ID16996
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available