Np mrd loader

Showing NP-Card for L-Histidinol (NP0000515)

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Record Information
Version1.0
Created at2006-08-12 20:38:19 UTC
Updated at2021-06-29 00:47:47 UTC
NP-MRD IDNP0000515
Secondary Accession NumbersNone
Natural Product Identification
Common NameL-Histidinol
DescriptionL-Histidinol, a structural analogue of the essential amino acid L-histidine, enhances the toxicity of a variety of anticancer drugs for many tumour cells of animal origin (PMID: 8297120 ). L-Histidinol inhibits human myristoyl-CoA:Protein-myristoyltransferase (hNMT), an essential eukaryotic enzyme that catalyzes the cotranslational transfer of myristate into the NH2-terminal glycine residue of a number of important proteins of diverse function (PMID: 9778369 ).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0000515 (L-Histidinol)


  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
Download

3D MOL for NP0000515 (L-Histidinol)

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
Download

3D SDF for NP0000515 (L-Histidinol)


  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>
NP0000515

> <DATABASE_NAME>
NP-MRD

> <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

$$$$
Download

3D-SDF for NP0000515 (L-Histidinol)

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
Download

PDB for NP0000515 (L-Histidinol)

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 NP0000515 (L-Histidinol)

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 NP0000515 (L-Histidinol)

N[C@H](CO)CC1=CNC=N1
Download

INCHI for NP0000515 (L-Histidinol)

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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View in JSmol
Synonyms
ValueSource
4-[(S)-2-Amino-3-hydroxypropyl]imidazoleChEBI
(S)-beta-Amino-1H-imidazole-4-propanolHMDB
HistidinolHMDB
HSOHMDB
Imidazole C-4(5) deriv. 4HMDB
HistidolHMDB
(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
beta-Amino-1H-imidazole-5-propanolHMDB
Β-amino-1H-imidazole-5-propanolHMDB
L-HistidinolHMDB
Chemical FormulaC6H11N3O
Average Mass141.1710 Da
Monoisotopic Mass141.09021 Da
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=CN=CN1
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
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Abelmoschus esculentusFooDB
Actinidia chinensisFooDB
Agaricus bisporusFooDB
AgaveFooDB
Allium ampeloprasumFooDB
Allium ascalonicumFooDB
Allium cepaFooDB
Allium cepa L.FooDB
Allium fistulosumFooDB
Allium sativumFooDB
Allium schoenoprasumFooDB
Allium tuberosumFooDB
Aloysia triphyllaFooDB
AmaranthusFooDB
Amelanchier alnifoliaFooDB
Anacardium occidentaleFooDB
Ananas comosusFooDB
Anas platyrhynchosFooDB
AnatidaeFooDB
Anethum graveolensFooDB
Angelica keiskeiFooDB
Annona cherimolaFooDB
Annona muricataFooDB
Annona reticulataFooDB
Annona squamosaFooDB
Anser anserFooDB
Anthriscus cerefoliumFooDB
Apium graveolensFooDB
Apium graveolens var. dulceFooDB
Apium graveolens var. rapaceumFooDB
Apium graveolens var. secalinumFooDB
Arabidopsis thalianaKNApSAcK Database
Arachis hypogaeaFooDB
Arctium lappaFooDB
Armoracia rusticanaFooDB
Artemisia dracunculusFooDB
Artemisia vulgarisFooDB
Artocarpus altilisFooDB
Artocarpus heterophyllusFooDB
Asparagus officinalisFooDB
Attalea speciosaFooDB
Auricularia auricula-judaeFooDB
Auricularia polytrichaFooDB
Avena sativa L.FooDB
Averrhoa carambolaFooDB
Basella albaFooDB
Benincasa hispidaFooDB
Bertholletia excelsaFooDB
Beta vulgarisFooDB
Beta vulgaris ssp. ciclaFooDB
Bison bisonFooDB
Borago officinalisFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Brassica alboglabraFooDB
Brassica junceaFooDB
Brassica napusFooDB
Brassica napus var. napusFooDB
Brassica oleraceaFooDB
Brassica oleracea var. botrytisFooDB
Brassica oleracea var. capitataFooDB
Brassica oleracea var. gemmiferaFooDB
Brassica oleracea var. gongylodesFooDB
Brassica oleracea var. italicaFooDB
Brassica oleracea var. sabaudaFooDB
Brassica oleracea var. viridisFooDB
Brassica rapaFooDB
Brassica rapa ssp. chinensisFooDB
Brassica rapa var. pekinensisFooDB
Brassica rapa var. rapaFooDB
Brassica ruvoFooDB
Brosimum alicastrumFooDB
Bubalus bubalisFooDB
Byrsonima crassifoliaFooDB
Cajanus cajanFooDB
Canarium ovatumFooDB
Cannabis sativaCannabisDB
      Not Available
Cantharellus cibariusFooDB
Capparis spinosaFooDB
Capra aegagrus hircusFooDB
Capsicum annuumFooDB
Capsicum annuum L.FooDB
Capsicum annuum var. annuumFooDB
Capsicum chinenseFooDB
Capsicum pubescensFooDB
Carica papaya L.FooDB
Carissa macrocarpaFooDB
Carthamus tinctoriusFooDB
Carum carviFooDB
CaryaFooDB
Carya illinoinensisFooDB
CastaneaFooDB
Castanea crenataFooDB
Castanea mollissimaFooDB
Castanea sativaFooDB
Ceratonia siliquaFooDB
CervidaeFooDB
Cervus canadensisFooDB
Chamaemelum nobileFooDB
Chamerion angustifoliumFooDB
Chenopodium albumFooDB
Chenopodium quinoaFooDB
Chrysanthemum coronariumFooDB
Cicer arietinumFooDB
Cichorium endiviaFooDB
Cichorium intybusFooDB
CinnamomumFooDB
Cinnamomum aromaticumFooDB
Cinnamomum verumFooDB
CirsiumFooDB
Citrullus lanatusFooDB
Citrus ×limon (L.) Burm. f. (pro sp.)FooDB
Citrus aurantiifoliaFooDB
Citrus latifoliaFooDB
Citrus limonFooDB
Citrus maximaFooDB
Citrus paradisiFooDB
Citrus reticulataFooDB
Citrus X sinensis (L.) Osbeck (pro. sp.)FooDB
Cocos nuciferaFooDB
Coffea arabica L.FooDB
Coffea canephoraFooDB
Colocasia esculentaFooDB
ColumbaFooDB
ColumbidaeFooDB
Corchorus olitoriusFooDB
Coriandrum sativum L.FooDB
CorylusFooDB
Corylus avellanaFooDB
Crateva religiosaFooDB
Crocus sativusFooDB
Cucumis meloFooDB
Cucumis metuliferusFooDB
Cucumis sativus L.FooDB
CucurbitaFooDB
Cucurbita maximaFooDB
Cucurbita moschataFooDB
Cuminum cyminumFooDB
Curcuma longaFooDB
Cydonia oblongaFooDB
Cymbopogon citratusFooDB
Cynara cardunculusFooDB
Cynara scolymusFooDB
Daucus carotaFooDB
Daucus carota ssp. sativusFooDB
Dimocarpus longanFooDB
DioscoreaFooDB
Dioscorea pentaphyllaFooDB
DiospyrosFooDB
Diospyros kakiFooDB
Diospyros virginianaFooDB
Dromaius novaehollandiaeFooDB
Durio zibethinusFooDB
Dysphania ambrosioidesFooDB
ElaeisFooDB
Eleocharis dulcisFooDB
Elettaria cardamomumFooDB
Empetrum nigrumFooDB
Equus caballusFooDB
Eragrostis tefFooDB
Eriobotrya japonicaFooDB
Eruca vesicaria subsp. SativaFooDB
Eugenia javanicaFooDB
Eugenia unifloraFooDB
Eutrema japonicumFooDB
Fagopyrum esculentumFooDB
Fagopyrum tataricumFooDB
FagusFooDB
Feijoa sellowianaFooDB
Ficus caricaFooDB
Flammulina velutipesFooDB
Foeniculum vulgareFooDB
Fragaria x ananassaFooDB
Gallus gallusFooDB
Garcinia mangostanaFooDB
Gaylussacia baccataFooDB
Ginkgo bilobaFooDB
Glycine maxFooDB
GossypiumFooDB
Grifola frondosaFooDB
Hedysarum alpinumFooDB
Helianthus annuus L.FooDB
Helianthus tuberosusFooDB
Hibiscus sabbariffaFooDB
Hippophae rhamnoidesFooDB
Hordeum vulgareFooDB
Hyssopus officinalis L.FooDB
Illicium verumFooDB
Ipomoea aquaticaFooDB
Ipomoea batatasFooDB
JuglansFooDB
Juglans ailanthifoliaFooDB
Juglans cinereaFooDB
Juglans nigra L.FooDB
Juglans regiaFooDB
Lablab purpureusFooDB
Lactuca sativaFooDB
Lagenaria sicerariaFooDB
Lagopus mutaFooDB
Lathyrus sativusFooDB
Laurus nobilis L.FooDB
Lens culinarisFooDB
Lentinus edodesFooDB
Lepidium sativumFooDB
LeporidaeFooDB
Lepus timidusFooDB
Levisticum officinaleFooDB
Linum usitatissimumFooDB
Litchi chinensisFooDB
Luffa aegyptiacaFooDB
LupinusFooDB
Lupinus albusFooDB
MacadamiaFooDB
Macadamia tetraphyllaFooDB
Malpighia emarginataFooDB
MalusFooDB
Malus pumilaFooDB
Mammea americanaFooDB
Mangifera indicaFooDB
Manihot esculentaFooDB
Manilkara zapotaFooDB
Maranta arundinaceaFooDB
Matricaria recutitaFooDB
Matteuccia struthiopterisFooDB
Medicago sativaFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Melissa officinalis L.FooDB
MenthaFooDB
Mentha aquaticaFooDB
Mentha arvensisFooDB
Mentha spicataFooDB
Mentha x piperitaFooDB
Mespilus germanicaFooDB
Metroxylon saguFooDB
Momordica charantiaFooDB
MorchellaceaeFooDB
Morella rubraFooDB
Moringa oleiferaFooDB
MorusFooDB
Morus nigraFooDB
Musa acuminataFooDB
Musa x paradisiacaFooDB
MyricaFooDB
Myristica fragransFooDB
NelumboFooDB
Nelumbo nuciferaFooDB
Nephelium lappaceumFooDB
Numida meleagrisFooDB
Nuphar luteaFooDB
Ocimum basilicumFooDB
OdocoileusFooDB
Oenothera biennisFooDB
Olea europaeaFooDB
OpuntiaFooDB
Opuntia cochenilliferaFooDB
Opuntia macrorhizaFooDB
Origanum majoranaFooDB
Origanum onitesFooDB
Origanum vulgareFooDB
Origanum X majoricumFooDB
OryctolagusFooDB
Oryza rufipogonFooDB
Oryza sativaFooDB
Ovis ariesFooDB
Pachyrhizus erosusFooDB
Panax ginsengFooDB
Pangium eduleFooDB
Panicum miliaceumFooDB
Passiflora edulisFooDB
Pastinaca sativaFooDB
Pediomelum esculentumFooDB
Perideridia oreganaFooDB
Persea americanaFooDB
Petasites japonicusFooDB
Petroselinum crispumFooDB
Phaseolus coccineusFooDB
Phaseolus lunatusFooDB
Phaseolus vulgarisFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Phoenix dactyliferaFooDB
Photinia melanocarpaFooDB
Phyllostachys edulisFooDB
PhysalisFooDB
Physalis philadelphica var. immaculataFooDB
Phytolacca americanaFooDB
Pimenta dioicaFooDB
Pimpinella anisumFooDB
PinusFooDB
Pinus edulisFooDB
Piper nigrum L.FooDB
Pistacia veraFooDB
Pisum sativumFooDB
Pleurotus ostreatusFooDB
Polygonum alpinumFooDB
Portulaca oleraceaFooDB
Pouteria sapotaFooDB
Prunus armeniacaFooDB
Prunus aviumFooDB
Prunus avium L.FooDB
Prunus cerasusFooDB
Prunus domesticaFooDB
Prunus dulcisFooDB
Prunus persicaFooDB
Prunus persica var. nucipersicaFooDB
Prunus persica var. persicaFooDB
Prunus tomentosaFooDB
Prunus virginianaFooDB
Psidium cattleianumFooDB
Psidium guajavaFooDB
Psophocarpus tetragonolobusFooDB
Punica granatumFooDB
Pyrus communisFooDB
Pyrus pyrifoliaFooDB
QuercusFooDB
Raphanus sativusFooDB
Raphanus sativus var. longipinnatusFooDB
Raphanus sativus var. sativusFooDB
Rheum rhabarbarumFooDB
Ribes aureumFooDB
Ribes glandulosumFooDB
Ribes nigrumFooDB
Ribes rubrumFooDB
Ribes uva-crispaFooDB
RosaFooDB
Rubus arcticusFooDB
Rubus chamaemorusFooDB
Rubus idaeusFooDB
Rubus occidentalisFooDB
Rubus spectabilisFooDB
RumexFooDB
Rumex acetosaFooDB
Rumex articusFooDB
Sagittaria latifoliaFooDB
Salix pulchraFooDB
Salvia elegansFooDB
Salvia hispanicaFooDB
Salvia officinalisFooDB
Salvia rosmarinusFooDB
Sambucus nigraFooDB
Sambucus nigra L.FooDB
Satureja hortensis L.FooDB
Satureja montanaFooDB
Scorzonera hispanicaFooDB
Secale cerealeFooDB
Sechium eduleFooDB
Sesamum indicumFooDB
Sesbania bispinosaFooDB
Sinapis albaFooDB
SisymbriumFooDB
Solanum lycopersicumFooDB
Solanum lycopersicum var. cerasiformeFooDB
Solanum lycopersicum var. lycopersicumFooDB
Solanum melongenaFooDB
Solanum quitoenseFooDB
Solanum tuberosumFooDB
Sorbus aucupariaFooDB
Sorghum bicolorFooDB
Spinacia oleraceaFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Syzygium aromaticumFooDB
Syzygium cuminiFooDB
Syzygium jambosFooDB
Tamarindus indicaFooDB
Taraxacum officinaleFooDB
Tetragonia tetragonioidesFooDB
ThelespermaFooDB
Thymus pulegioidesFooDB
Thymus vulgarisFooDB
Tilia cordataFooDB
Tilia L.FooDB
Tragopogon porrifoliusFooDB
Trigonella foenum-graecumFooDB
TriticumFooDB
Triticum aestivumFooDB
Triticum durumFooDB
Triticum speltaFooDB
Triticum turanicumFooDB
Typha angustifoliaFooDB
VacciniumFooDB
Vaccinium angustifoliumFooDB
Vaccinium angustifolium X Vaccinium corymbosumFooDB
Vaccinium arboreumFooDB
Vaccinium corymbosumFooDB
Vaccinium deliciosumFooDB
Vaccinium elliottiiFooDB
Vaccinium macrocarponFooDB
Vaccinium myrtilloidesFooDB
Vaccinium myrtillusFooDB
Vaccinium ovalifoliumFooDB
Vaccinium ovatumFooDB
Vaccinium oxycoccosFooDB
Vaccinium parvifoliumFooDB
Vaccinium reticulatumFooDB
Vaccinium stamineumFooDB
Vaccinium uliginosumFooDB
Vaccinium vitis-idaeaFooDB
Valerianella locustaFooDB
VanillaFooDB
Verbena officinalisFooDB
Viburnum eduleFooDB
Vicia fabaFooDB
Vigna aconitifoliaFooDB
Vigna angularisFooDB
Vigna mungoFooDB
Vigna radiataFooDB
Vigna umbellataFooDB
Vigna unguiculataFooDB
Vigna unguiculata ssp. cylindricaFooDB
Vigna unguiculata ssp. unguiculataFooDB
Vigna unguiculata var. sesquipedalisFooDB
VitisFooDB
Vitis aestivalisFooDB
Vitis labruscaFooDB
Vitis rotundifoliaFooDB
Vitis vinifera L.FooDB
Xanthosoma sagittifoliumFooDB
Zea mays L.FooDB
Zingiber officinaleFooDB
ZizaniaFooDB
Zizania aquaticaFooDB
Ziziphus zizyphusFooDB
Species Where Detected
Species NameSourceReference
Escherichia coliKNApSAcK Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentAralkylamines
Alternative Parents
Substituents
  • Aralkylamine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • 1,2-aminoalcohol
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Primary amine
  • Primary alcohol
  • Organooxygen compound
  • Primary aliphatic amine
  • Alcohol
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility129 g/LALOGPS
logP-1.1ALOGPS
logP-1.7ChemAxon
logS0ALOGPS
pKa (Strongest Acidic)13.45ChemAxon
pKa (Strongest Basic)9.41ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area74.93 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.19 m³·mol⁻¹ChemAxon
Polarizability14.74 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0003431
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030906
KNApSAcK IDC00007479
Chemspider ID144886
KEGG Compound IDC00860
BioCyc IDHISTIDINOL
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID3267
PubChem Compound165271
PDB IDNot Available
ChEBI ID16255
Good Scents IDNot Available
References
General References
  1. Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
  2. Raju RV, Datla RS, Warrington RC, Sharma RK: Effects of L-histidine and its structural analogues on human N-myristoyltransferase activity and importance of EEVEH amino acid sequence for enzyme activity. Biochemistry. 1998 Oct 20;37(42):14928-36. [PubMed:9778369 ]
  3. Warrington RC, Cheng I, Zhang L, Fang WD: L-histidinol increases the vulnerability of cultured human leukemia and lymphoma cells to anticancer drugs. Anticancer Res. 1993 Nov-Dec;13(6A):2107-12. [PubMed:8297120 ]
  4. Warrington RC, Norum JN, Hilchey JL, Watt C, Fang WD: A simple, informative, and quantitative flow cytometric method for assessing apoptosis in cultured cells. Prog Neuropsychopharmacol Biol Psychiatry. 2003 Apr;27(2):231-43. [PubMed:12657362 ]
  5. Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. [PubMed:29565828 ]