Showing metabocard for L-Histidinol (MMDBc0029713)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:38:40 UTC
Update Date2024-04-30 19:41:00 UTC
Metabolite IDMMDBc0029713
Metabolite Identification
Common NameL-Histidinol
DescriptionL-Histidinol is a structural analogue of the essential amino acid L-histidine. It is an intermediate in histidine metabolism. It is converted to L-histidinal via bifunctional histidinal dehydrogenase/histidinol dehydrogenase (EC:1.1.1.23). (KEGG)
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fecb110fef0>


  Mrv1652309042000292D          

 10 10  0  0  0  0            999 V2000
 9999.978410000.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.692810000.1462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.408710000.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.124610000.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.6928 9999.3204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.591210000.6397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.923810000.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1787 9999.3701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0037 9999.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.258610000.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  1  0  0  0
  3  4  1  0  0  0  0
  9 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fecb110fef0>

HMDB0003431
     RDKit          3D
L-Histidinol
 21 21  0  0  0  0  0  0  0  0999 V2000
   -0.9127    0.5764   -1.2280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -0.6141   -0.4124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4626   -0.8081   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676    0.3123    0.6679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1793   -0.3721    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -0.1123    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7672    1.1437    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595    0.9464   -0.0500 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549   -0.3569    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311   -1.0124    0.3539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452    0.6163   -1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880    1.3922   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198   -1.4574   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0266   -0.9476   -0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5386   -1.7443    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116    0.2633    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    0.4939    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512   -1.2527    1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625    2.0954    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738    1.6878   -0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2953   -0.8496   -0.1454 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
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  6
  3 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
M  END
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3D SDF for #<Metabolite:0x00007fecb110fef0>


  Mrv1652309042000292D          

 10 10  0  0  0  0            999 V2000
 9999.978410000.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.692810000.1462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.408710000.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.124610000.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.6928 9999.3204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.591210000.6397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.923810000.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1787 9999.3701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0037 9999.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.258610000.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  1  0  0  0
  3  4  1  0  0  0  0
  9 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029713

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1

> <INCHI_KEY>
ZQISRDCJNBUVMM-YFKPBYRVSA-N

> <FORMULA>
C6H11N3O

> <MOLECULAR_WEIGHT>
141.171

> <EXACT_MASS>
141.090211989

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.739769318197347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(1H-imidazol-5-yl)propan-1-ol

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-1.6698298503333333

> <ALOGPS_LOGS>
-0.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.128179925243142

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.445305409985384

> <JCHEM_PKA_STRONGEST_BASIC>
9.405190517544417

> <JCHEM_POLAR_SURFACE_AREA>
74.93

> <JCHEM_REFRACTIVITY>
38.1916

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
HSO

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007fecb110fef0>

HMDB0003431
     RDKit          3D
L-Histidinol
 21 21  0  0  0  0  0  0  0  0999 V2000
   -0.9127    0.5764   -1.2280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -0.6141   -0.4124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4626   -0.8081   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676    0.3123    0.6679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1793   -0.3721    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -0.1123    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7672    1.1437    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595    0.9464   -0.0500 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549   -0.3569    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311   -1.0124    0.3539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452    0.6163   -1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880    1.3922   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198   -1.4574   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0266   -0.9476   -0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5386   -1.7443    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116    0.2633    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    0.4939    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512   -1.2527    1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625    2.0954    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738    1.6878   -0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2953   -0.8496   -0.1454 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
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  6
  3 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
M  END
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PDB for #<Metabolite:0x00007fecb110fef0>

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    8666.6268667.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8667.9608666.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8669.2968667.710   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8670.6338666.940   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0    8667.9608665.398   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0    8664.0378667.861   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0    8662.7918666.955   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0    8663.2678665.491   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0    8664.8078665.491   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8665.2838666.955   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2                                                            
CONECT    6    7   10                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9   10    8                                                       
CONECT   10    9    6    1                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for #<Metabolite:0x00007fecb110fef0>

COMPND    HMDB0003431
HETATM    1  N1  UNL     1      -0.913   0.576  -1.228  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.009  -0.614  -0.412  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.463  -0.808  -0.037  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.868   0.312   0.668  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.179  -0.372   0.848  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.237  -0.112   0.489  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.767   1.144   0.230  1.00  0.00           C  
HETATM    8  N2  UNL     1       3.060   0.946  -0.050  1.00  0.00           N  
HETATM    9  C6  UNL     1       3.355  -0.357   0.021  1.00  0.00           C  
HETATM   10  N3  UNL     1       2.231  -1.012   0.354  1.00  0.00           N  
HETATM   11  H1  UNL     1      -1.745   0.616  -1.857  1.00  0.00           H  
HETATM   12  H2  UNL     1      -0.988   1.392  -0.581  1.00  0.00           H  
HETATM   13  H3  UNL     1      -0.620  -1.457  -0.983  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.027  -0.948  -0.991  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.539  -1.744   0.580  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.812   0.263   0.961  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.569   0.494   1.416  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.251  -1.253   1.508  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.262   2.095   0.246  1.00  0.00           H  
HETATM   20  H10 UNL     1       3.774   1.688  -0.296  1.00  0.00           H  
HETATM   21  H11 UNL     1       4.295  -0.850  -0.145  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3    5   13
CONECT    3    4   14   15
CONECT    4   16
CONECT    5    6   17   18
CONECT    6    7    7   10
CONECT    7    8   19
CONECT    8    9   20
CONECT    9   10   10   21
END
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SMILES for #<Metabolite:0x00007fecb110fef0>

N[C@H](CO)CC1=CNC=N1
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INCHI for #<Metabolite:0x00007fecb110fef0>

InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1
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Synonyms
ValueSource
4-[(S)-2-Amino-3-hydroxypropyl]imidazoleChEBI
(S)-beta-amino-1H-Imidazole-4-propanolHMDB
HistidinolHMDB, MeSH
HSOHMDB
Imidazole C-4(5) deriv. 4HMDB
HistidolMeSH, HMDB
(2S)-2-Amino-3-(1H-imidazol-4-yl)propan-1-olHMDB
(S)-HistidinolHMDB
(betaS)-beta-Amino-1H-imidazole-5-propanolHMDB
(βS)-β-Amino-1H-imidazole-5-propanolHMDB
L-HistidinolHMDB
beta-Amino-1H-imidazole-5-propanolHMDB
β-Amino-1H-imidazole-5-propanolHMDB
Molecular FormulaC6H11N3O
Average Mass141.171
Monoisotopic Mass141.090211989
IUPAC Name(2S)-2-amino-3-(1H-imidazol-5-yl)propan-1-ol
Traditional NameHSO
CAS Registry Number4836-52-6
SMILES
N[C@H](CO)CC1=CNC=N1
InChI Identifier
InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1
InChI KeyZQISRDCJNBUVMM-YFKPBYRVSA-N