Showing metabocard for Histidinol phosphate (MMDBc0029707)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:38:23 UTC
Update Date2022-08-31 17:12:52 UTC
Metabolite IDMMDBc0029707
Metabolite Identification
Common NameHistidinol phosphate
DescriptionHistidinol 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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fa44bdd8938>

 
  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 #<Metabolite:0x00007fa44bdd8938>

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 #<Metabolite:0x00007fa44bdd8938>

 
  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

$$$$
Download

3D-SDF for #<Metabolite:0x00007fa44bdd8938>

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 #<Metabolite:0x00007fa44bdd8938>

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 #<Metabolite:0x00007fa44bdd8938>

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 #<Metabolite:0x00007fa44bdd8938>

N[C@H](COP(O)(O)=O)CC1=CNC=N1
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INCHI for #<Metabolite:0x00007fa44bdd8938>

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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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
Molecular FormulaC6H12N3O4P
Average Mass221.1509
Monoisotopic Mass221.056542399
IUPAC Name[(2S)-2-amino-3-(1H-imidazol-4-yl)propoxy]phosphonic acid
Traditional NameL-histidinol phosphate
CAS Registry Number25680-11-9
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 KeyCWNDERHTHMWBSI-YFKPBYRVSA-N