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Showing metabocard for D-Histidine (HMDB0250763)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:52:09 UTC
Update Date2021-09-26 23:02:24 UTC
HMDB IDHMDB0250763
Secondary Accession NumbersNone
Metabolite Identification
Common NameD-Histidine
DescriptionL-Histidine, also known as histidina, belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. In humans, L-histidine is involved in the methylhistidine metabolism pathway. L-Histidine is a bitter and odorless tasting compound. L-Histidine is found, on average, in the highest concentration within a few different foods, such as beluga whales (Delphinapterus leucas), milk (cow), and casein and in a lower concentration in corn grits, yams (Dioscorea), and jutes (Corchorus olitorius). L-Histidine has also been detected, but not quantified in, several different foods, such as horned melons (Cucumis metuliferus), sesame oil, european cranberries (Vaccinium oxycoccos), kumquats (Fortunella), and roselles (Hibiscus sabdariffa). This could make L-histidine a potential biomarker for the consumption of these foods. L-Histidine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on L-Histidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). D-histidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically D-Histidine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250763 (D-Histidine)


  Mrv1652310061707452D          

 11 11  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
M  END
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3D MOL for HMDB0250763 (D-Histidine)

HMDB0250763
     RDKit          3D
D-Histidine
 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.2627   -1.1860   -1.1510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -0.1517   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413   -0.5635   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250    0.2861   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554    1.5384    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    1.8594    0.6917 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0519    0.8587    0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3324   -0.1195   -0.2088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231   -0.3035    0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061   -1.1360    1.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387    0.4374    1.9793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198   -1.1329   -2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -2.0983   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938    0.8413   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712   -0.6707   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020   -1.5940   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897    2.1809    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1450    0.8292    0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111   -1.0324   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271    1.1571    2.5142 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  2  9  1  0
  9 10  2  0
  9 11  1  0
  8  4  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
 11 20  1  0
M  END
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3D SDF for HMDB0250763 (D-Histidine)


  Mrv1652310061707452D          

 11 11  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250763

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=CN=CN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)

> <INCHI_KEY>
HNDVDQJCIGZPNO-UHFFFAOYSA-N

> <FORMULA>
C6H9N3O2

> <MOLECULAR_WEIGHT>
155.1546

> <EXACT_MASS>
155.069476547

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.801351392183607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(1H-imidazol-5-yl)propanoic acid

> <ALOGPS_LOGP>
-3.09

> <JCHEM_LOGP>
-3.6160224799542067

> <ALOGPS_LOGS>
-0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.941172308417478

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.849972676704367

> <JCHEM_PKA_STRONGEST_BASIC>
9.437137464922305

> <JCHEM_POLAR_SURFACE_AREA>
92.0

> <JCHEM_REFRACTIVITY>
38.059

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
histidine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0250763 (D-Histidine)

HMDB0250763
     RDKit          3D
D-Histidine
 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.2627   -1.1860   -1.1510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -0.1517   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413   -0.5635   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250    0.2861   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554    1.5384    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    1.8594    0.6917 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0519    0.8587    0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3324   -0.1195   -0.2088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231   -0.3035    0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061   -1.1360    1.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387    0.4374    1.9793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198   -1.1329   -2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -2.0983   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938    0.8413   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712   -0.6707   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020   -1.5940   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897    2.1809    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1450    0.8292    0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111   -1.0324   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271    1.1571    2.5142 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  2  9  1  0
  9 10  2  0
  9 11  1  0
  8  4  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
 11 20  1  0
M  END
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PDB for HMDB0250763 (D-Histidine)

HEADER    PROTEIN                                 06-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-OCT-17         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.608   3.620   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -1.608   6.700   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.060   6.700   0.000  0.00  0.00           O+0
CONECT    1    4    5                                                       
CONECT    2    4    8                                                       
CONECT    3    8    9                                                       
CONECT    4    1    2    9                                                  
CONECT    5    1    6    7                                                  
CONECT    6    5   10   11                                                  
CONECT    7    5                                                            
CONECT    8    2    3                                                       
CONECT    9    3    4                                                       
CONECT   10    6                                                            
CONECT   11    6                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0250763 (D-Histidine)

COMPND    HMDB0250763
HETATM    1  N1  UNL     1      -2.263  -1.186  -1.151  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.443  -0.152  -0.447  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.041  -0.563  -0.721  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.025   0.286  -0.205  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.955   1.538   0.364  1.00  0.00           C  
HETATM    6  N2  UNL     1       2.233   1.859   0.692  1.00  0.00           N  
HETATM    7  C5  UNL     1       3.052   0.859   0.344  1.00  0.00           C  
HETATM    8  N3  UNL     1       2.332  -0.120  -0.209  1.00  0.00           N  
HETATM    9  C6  UNL     1      -1.823  -0.303   0.981  1.00  0.00           C  
HETATM   10  O1  UNL     1      -2.706  -1.136   1.284  1.00  0.00           O  
HETATM   11  O2  UNL     1      -1.239   0.437   1.979  1.00  0.00           O  
HETATM   12  H1  UNL     1      -1.920  -1.133  -2.137  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.861  -2.098  -0.778  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.694   0.841  -0.823  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.071  -0.671  -1.831  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.102  -1.594  -0.285  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.090   2.181   0.522  1.00  0.00           H  
HETATM   18  H7  UNL     1       4.145   0.829   0.484  1.00  0.00           H  
HETATM   19  H8  UNL     1       2.711  -1.032  -0.578  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.727   1.157   2.514  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3    9   14
CONECT    3    4   15   16
CONECT    4    5    5    8
CONECT    5    6   17
CONECT    6    7    7
CONECT    7    8   18
CONECT    8   19
CONECT    9   10   10   11
CONECT   11   20
END
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SMILES for HMDB0250763 (D-Histidine)

NC(CC1=CN=CN1)C(O)=O
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INCHI for HMDB0250763 (D-Histidine)

InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
alpha-Amino-1H-imidazole-4-propionic acidChEBI
DL-HistidineChEBI
HistidinChEBI
HistidinaChEBI
a-Amino-1H-imidazole-4-propionateGenerator
a-Amino-1H-imidazole-4-propionic acidGenerator
alpha-Amino-1H-imidazole-4-propionateGenerator
Α-amino-1H-imidazole-4-propionateGenerator
Α-amino-1H-imidazole-4-propionic acidGenerator
Chemical FormulaC6H9N3O2
Average Molecular Weight155.1546
Monoisotopic Molecular Weight155.069476547
IUPAC Name2-amino-3-(1H-imidazol-5-yl)propanoic acid
Traditional Namehistidine
CAS Registry NumberNot Available
SMILES
NC(CC1=CN=CN1)C(O)=O
InChI Identifier
InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)
InChI KeyHNDVDQJCIGZPNO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentHistidine and derivatives
Alternative Parents
Substituents
  • Histidine or derivatives
  • Alpha-amino acid
  • Imidazolyl carboxylic acid derivative
  • Aralkylamine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Amino acid
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
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
PropertyValueSource
logP-3.1ALOGPS
logP-3.6ChemAxon
logS-0.4ALOGPS
pKa (Strongest Acidic)1.85ChemAxon
pKa (Strongest Basic)9.44ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.06 m³·mol⁻¹ChemAxon
Polarizability14.8 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+134.532859911
AllCCS[M+H-H2O]+130.132859911
AllCCS[M+NH4]+138.632859911
AllCCS[M+Na]+139.732859911
AllCCS[M-H]-129.532859911
AllCCS[M+Na-2H]-130.832859911
AllCCS[M+HCOO]-132.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
D-HistidineNC(CC1=CN=CN1)C(O)=O2762.6Standard polar33892256
D-HistidineNC(CC1=CN=CN1)C(O)=O1634.4Standard non polar33892256
D-HistidineNC(CC1=CN=CN1)C(O)=O2175.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
D-Histidine,2TMS,isomer #1C[Si](C)(C)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C1825.1Semi standard non polar33892256
D-Histidine,2TMS,isomer #1C[Si](C)(C)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C1788.9Standard non polar33892256
D-Histidine,2TMS,isomer #1C[Si](C)(C)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C2282.2Standard polar33892256
D-Histidine,2TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CC1=CN=CN1[Si](C)(C)C1852.3Semi standard non polar33892256
D-Histidine,2TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CC1=CN=CN1[Si](C)(C)C1767.5Standard non polar33892256
D-Histidine,2TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CC1=CN=CN1[Si](C)(C)C2457.6Standard polar33892256
D-Histidine,2TMS,isomer #3C[Si](C)(C)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C1952.4Semi standard non polar33892256
D-Histidine,2TMS,isomer #3C[Si](C)(C)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C1899.3Standard non polar33892256
D-Histidine,2TMS,isomer #3C[Si](C)(C)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C2467.1Standard polar33892256
D-Histidine,2TMS,isomer #4C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O1915.5Semi standard non polar33892256
D-Histidine,2TMS,isomer #4C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O1794.4Standard non polar33892256
D-Histidine,2TMS,isomer #4C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O2457.8Standard polar33892256
D-Histidine,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C1965.3Semi standard non polar33892256
D-Histidine,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C1937.7Standard non polar33892256
D-Histidine,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C2166.3Standard polar33892256
D-Histidine,3TMS,isomer #2C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C1917.3Semi standard non polar33892256
D-Histidine,3TMS,isomer #2C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C1842.8Standard non polar33892256
D-Histidine,3TMS,isomer #2C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C2157.0Standard polar33892256
D-Histidine,3TMS,isomer #3C[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C2076.3Semi standard non polar33892256
D-Histidine,3TMS,isomer #3C[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C1967.4Standard non polar33892256
D-Histidine,3TMS,isomer #3C[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C2299.9Standard polar33892256
D-Histidine,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2107.4Semi standard non polar33892256
D-Histidine,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1999.4Standard non polar33892256
D-Histidine,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2110.1Standard polar33892256
D-Histidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C2274.8Semi standard non polar33892256
D-Histidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C2250.6Standard non polar33892256
D-Histidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C2451.4Standard polar33892256
D-Histidine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C2356.3Semi standard non polar33892256
D-Histidine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C2215.8Standard non polar33892256
D-Histidine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C2558.5Standard polar33892256
D-Histidine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C2371.1Semi standard non polar33892256
D-Histidine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C2330.2Standard non polar33892256
D-Histidine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C2565.8Standard polar33892256
D-Histidine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O2410.2Semi standard non polar33892256
D-Histidine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O2250.4Standard non polar33892256
D-Histidine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O2565.2Standard polar33892256
D-Histidine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2616.2Semi standard non polar33892256
D-Histidine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2558.4Standard non polar33892256
D-Histidine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2450.8Standard polar33892256
D-Histidine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2583.6Semi standard non polar33892256
D-Histidine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2494.4Standard non polar33892256
D-Histidine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2445.6Standard polar33892256
D-Histidine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2739.7Semi standard non polar33892256
D-Histidine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2579.9Standard non polar33892256
D-Histidine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2532.5Standard polar33892256
D-Histidine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2952.1Semi standard non polar33892256
D-Histidine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2798.7Standard non polar33892256
D-Histidine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2484.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-amino-3-(1H-imidazol-5-yl)propanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9400000000-5e6963983298535b27d82018-04-09Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-amino-3-(1H-imidazol-5-yl)propanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-amino-3-(1H-imidazol-5-yl)propanoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-amino-3-(1H-imidazol-5-yl)propanoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-amino-3-(1H-imidazol-5-yl)propanoic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-amino-3-(1H-imidazol-5-yl)propanoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-amino-3-(1H-imidazol-5-yl)propanoic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-amino-3-(1H-imidazol-5-yl)propanoic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-001i-9100000000-ae0a0b81669663b3b4a52014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Histidine 45V, Positive-QTOFsplash10-053r-9000000000-1478106116309658fadd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Histidine 35V, Positive-QTOFsplash10-001i-9200000000-c7bde7fc68c95b6506662021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Histidine 15V, Positive-QTOFsplash10-0bt9-0900000000-5ae6a574e7140a379bbd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Histidine 25V, Positive-QTOFsplash10-03di-4900000000-1236c6813216a3650ccc2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Histidine 25V, Positive-QTOFsplash10-03di-3900000000-7eed8a793aebb339a1a12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Histidine 45V, Positive-QTOFsplash10-053r-9000000000-2dd5486f7b32416853152021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Histidine 20V, Negative-QTOFsplash10-0gw0-0900000000-a0cbbe99d0c71d0ff5c72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Histidine 10V, Negative-QTOFsplash10-0udi-0900000000-39864028be32b684b6b82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Histidine 10V, Positive-QTOFsplash10-03di-0900000000-c792e4d6040e598120d32021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Histidine 10V, Positive-QTOFsplash10-08g0-0900000000-9089f7d82f3446b94c4f2018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Histidine 20V, Positive-QTOFsplash10-03di-7900000000-717ec4c802609a81cf532018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Histidine 40V, Positive-QTOFsplash10-0f89-9000000000-03526fc1a092a64548b92018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Histidine 10V, Negative-QTOFsplash10-0udi-1900000000-b23127c1801c4cf851ed2018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Histidine 20V, Negative-QTOFsplash10-0ul9-8900000000-c5317c32047bfd386dae2018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Histidine 40V, Negative-QTOFsplash10-007o-9000000000-e9c8ee81851c24c3bc0d2018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Histidine 10V, Positive-QTOFsplash10-08fr-0900000000-2c5b01f968746b87ab672021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Histidine 20V, Positive-QTOFsplash10-03dl-6900000000-ab46f486b2b76d433d322021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Histidine 40V, Positive-QTOFsplash10-053u-9000000000-e3d5332f624d684d2d2a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Histidine 10V, Negative-QTOFsplash10-0udr-1900000000-4ca598739f604c4fdd392021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Histidine 20V, Negative-QTOFsplash10-0006-9300000000-4ce447c349d8c431928b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Histidine 40V, Negative-QTOFsplash10-00kf-9000000000-cafb1c651f51cab7cf442021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011856
KNApSAcK IDC00001363
Chemspider ID752
KEGG Compound IDC00768
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHistidine
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID27570
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1107681
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]