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Showing metabocard for Histidinal (HMDB0012234)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-04-06 16:21:28 UTC
Update Date2023-02-21 17:17:45 UTC
HMDB IDHMDB0012234
Secondary Accession Numbers
  • HMDB12234
Metabolite Identification
Common NameHistidinal
DescriptionHistidinal (CAS: 23784-33-0), also known as histidinaldehyde, 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. Histidinal is a very strong basic compound (based on its pKa). Histidinal is involved in the histidine biosynthesis pathway. Histidinal is produced by the reaction between histidinol and NAD+, with NADH as a byproduct. The reaction is catalyzed by histidinol dehydrogenase. Histidinal reacts with NAD+ and H2O to produce L-histidine and NADH. Histidinol dehydrogenase catalyzes this reaction.
Structure
Data?1676999865
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012234 (Histidinal)


  Mrv1652309042000352D          

 10 10  0  0  0  0            999 V2000
 9999.3048 9999.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0191 9999.4724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7350 9999.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4507 9999.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0191 9998.6468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9176 9999.9660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2503 9999.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5052 9998.6965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3301 9998.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5849 9999.4809    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  2  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 HMDB0012234 (Histidinal)

HMDB0012234
     RDKit          3D
Histidinal
 19 19  0  0  0  0  0  0  0  0999 V2000
    1.5207    0.9846    0.9968 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035   -0.1325    0.1072 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5222    0.3070   -1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    1.4947   -1.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693   -1.2209    0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876   -0.6310    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503    0.0129    1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5860    0.3749    0.5877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410   -0.0255   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814   -0.6422   -0.9117 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661    0.9015    1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146    1.8791    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220   -0.5415    0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178   -0.3794   -2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158   -2.0844   -0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973   -1.4907    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    0.2036    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597    0.8825    1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027    0.1072   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
  5 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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3D SDF for HMDB0012234 (Histidinal)


  Mrv1652309042000352D          

 10 10  0  0  0  0            999 V2000
 9999.3048 9999.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0191 9999.4724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7350 9999.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4507 9999.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0191 9998.6468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9176 9999.9660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2503 9999.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5052 9998.6965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3301 9998.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5849 9999.4809    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  2  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>
HMDB0012234

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/t5-/m0/s1

> <INCHI_KEY>
VYOIELONWKIZJS-YFKPBYRVSA-N

> <FORMULA>
C6H9N3O

> <MOLECULAR_WEIGHT>
139.158

> <EXACT_MASS>
139.074561922

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.971886346828853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(1H-imidazol-4-yl)propanal

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-1.1696478006666664

> <ALOGPS_LOGS>
-0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.615918678100275

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.092913831095217

> <JCHEM_PKA_STRONGEST_BASIC>
7.508623880864101

> <JCHEM_POLAR_SURFACE_AREA>
71.77000000000001

> <JCHEM_REFRACTIVITY>
36.567899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-(1H-imidazol-4-yl)propanal

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012234 (Histidinal)

HMDB0012234
     RDKit          3D
Histidinal
 19 19  0  0  0  0  0  0  0  0999 V2000
    1.5207    0.9846    0.9968 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035   -0.1325    0.1072 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5222    0.3070   -1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    1.4947   -1.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693   -1.2209    0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876   -0.6310    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503    0.0129    1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5860    0.3749    0.5877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410   -0.0255   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814   -0.6422   -0.9117 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661    0.9015    1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146    1.8791    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220   -0.5415    0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178   -0.3794   -2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158   -2.0844   -0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973   -1.4907    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    0.2036    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597    0.8825    1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027    0.1072   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
  5 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0012234 (Histidinal)

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    8665.3698666.452   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8666.7028665.682   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8668.0398666.452   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8669.3758665.682   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0    8666.7028664.141   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0    8662.7808666.603   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0    8661.5348665.698   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0    8662.0108664.233   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0    8663.5508664.233   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8664.0258665.698   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 HMDB0012234 (Histidinal)

COMPND    HMDB0012234
HETATM    1  N1  UNL     1       1.521   0.985   0.997  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.704  -0.132   0.107  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.522   0.307  -1.314  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.255   1.495  -1.541  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.669  -1.221   0.426  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.688  -0.631   0.239  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.450   0.013   1.189  1.00  0.00           C  
HETATM    8  N2  UNL     1      -2.586   0.375   0.588  1.00  0.00           N  
HETATM    9  C6  UNL     1      -2.541  -0.025  -0.691  1.00  0.00           C  
HETATM   10  N3  UNL     1      -1.381  -0.642  -0.912  1.00  0.00           N  
HETATM   11  H1  UNL     1       2.066   0.902   1.885  1.00  0.00           H  
HETATM   12  H2  UNL     1       1.815   1.879   0.525  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.722  -0.542   0.258  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.618  -0.379  -2.131  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.816  -2.084  -0.225  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.797  -1.491   1.493  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.196   0.204   2.240  1.00  0.00           H  
HETATM   18  H8  UNL     1      -3.360   0.883   1.060  1.00  0.00           H  
HETATM   19  H9  UNL     1      -3.303   0.107  -1.466  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3    5   13
CONECT    3    4    4   14
CONECT    5    6   15   16
CONECT    6    7    7   10
CONECT    7    8   17
CONECT    8    9   18
CONECT    9   10   10   19
END
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SMILES for HMDB0012234 (Histidinal)

N[C@@H](CC1=CNC=N1)C=O
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INCHI for HMDB0012234 (Histidinal)

InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/t5-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
HistidinaldehydeChEBI
L-HistidinaldehydeChEBI
(AlphaS)-alpha-amino-1H-imidazole-5-propanalHMDB
(ΑS)-α-amino-1H-imidazole-5-propanalHMDB
L-HistidinalHMDB
alpha-Amino-1H-imidazole-5-propanalHMDB
Α-amino-1H-imidazole-5-propanalHMDB
HistidinalChEBI
Chemical FormulaC6H9N3O
Average Molecular Weight139.158
Monoisotopic Molecular Weight139.074561922
IUPAC Name(2S)-2-amino-3-(1H-imidazol-4-yl)propanal
Traditional Name(2S)-2-amino-3-(1H-imidazol-4-yl)propanal
CAS Registry Number23784-15-8
SMILES
N[C@@H](CC1=CNC=N1)C=O
InChI Identifier
InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/t5-/m0/s1
InChI KeyVYOIELONWKIZJS-YFKPBYRVSA-N
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
  • Organoheterocyclic compound
  • Azacycle
  • Organic oxide
  • Aldehyde
  • Primary amine
  • Organooxygen compound
  • Primary aliphatic amine
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Route of exposureSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
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
Water Solubility74 g/LALOGPS
logP-0.95ALOGPS
logP-1.2ChemAxon
logS-0.27ALOGPS
pKa (Strongest Acidic)13.09ChemAxon
pKa (Strongest Basic)7.51ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area71.77 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity36.57 m³·mol⁻¹ChemAxon
Polarizability13.97 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
DeepCCS[M+H]+129.14130932474
DeepCCS[M-H]-126.46930932474
DeepCCS[M-2H]-162.80830932474
DeepCCS[M+Na]+138.05530932474
AllCCS[M+H]+131.232859911
AllCCS[M+H-H2O]+126.732859911
AllCCS[M+NH4]+135.432859911
AllCCS[M+Na]+136.632859911
AllCCS[M-H]-127.232859911
AllCCS[M+Na-2H]-128.932859911
AllCCS[M+HCOO]-130.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.46 minutes32390414
Predicted by Siyang on May 30, 20227.9074 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.55 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid413.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid363.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid280.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid51.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid185.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid89.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid271.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid217.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)934.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid506.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid35.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid526.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid184.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid338.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate761.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA683.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water360.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
HistidinalN[C@@H](CC1=CNC=N1)C=O2555.4Standard polar33892256
HistidinalN[C@@H](CC1=CNC=N1)C=O1547.5Standard non polar33892256
HistidinalN[C@@H](CC1=CNC=N1)C=O1648.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Histidinal,1TMS,isomer #1C[Si](C)(C)OC=C(N)CC1=C[NH]C=N11708.7Semi standard non polar33892256
Histidinal,1TMS,isomer #1C[Si](C)(C)OC=C(N)CC1=C[NH]C=N11567.4Standard non polar33892256
Histidinal,1TMS,isomer #1C[Si](C)(C)OC=C(N)CC1=C[NH]C=N12519.4Standard polar33892256
Histidinal,1TMS,isomer #2C[Si](C)(C)N[C@H](C=O)CC1=C[NH]C=N11629.7Semi standard non polar33892256
Histidinal,1TMS,isomer #2C[Si](C)(C)N[C@H](C=O)CC1=C[NH]C=N11739.6Standard non polar33892256
Histidinal,1TMS,isomer #2C[Si](C)(C)N[C@H](C=O)CC1=C[NH]C=N12382.4Standard polar33892256
Histidinal,1TMS,isomer #3C[Si](C)(C)N1C=NC(C[C@H](N)C=O)=C11692.0Semi standard non polar33892256
Histidinal,1TMS,isomer #3C[Si](C)(C)N1C=NC(C[C@H](N)C=O)=C11713.2Standard non polar33892256
Histidinal,1TMS,isomer #3C[Si](C)(C)N1C=NC(C[C@H](N)C=O)=C12680.0Standard polar33892256
Histidinal,2TMS,isomer #1C[Si](C)(C)NC(=CO[Si](C)(C)C)CC1=C[NH]C=N11906.7Semi standard non polar33892256
Histidinal,2TMS,isomer #1C[Si](C)(C)NC(=CO[Si](C)(C)C)CC1=C[NH]C=N11798.0Standard non polar33892256
Histidinal,2TMS,isomer #1C[Si](C)(C)NC(=CO[Si](C)(C)C)CC1=C[NH]C=N12311.1Standard polar33892256
Histidinal,2TMS,isomer #2C[Si](C)(C)OC=C(N)CC1=CN([Si](C)(C)C)C=N11920.5Semi standard non polar33892256
Histidinal,2TMS,isomer #2C[Si](C)(C)OC=C(N)CC1=CN([Si](C)(C)C)C=N11741.1Standard non polar33892256
Histidinal,2TMS,isomer #2C[Si](C)(C)OC=C(N)CC1=CN([Si](C)(C)C)C=N12436.9Standard polar33892256
Histidinal,2TMS,isomer #3C[Si](C)(C)N([C@H](C=O)CC1=C[NH]C=N1)[Si](C)(C)C1769.8Semi standard non polar33892256
Histidinal,2TMS,isomer #3C[Si](C)(C)N([C@H](C=O)CC1=C[NH]C=N1)[Si](C)(C)C1845.4Standard non polar33892256
Histidinal,2TMS,isomer #3C[Si](C)(C)N([C@H](C=O)CC1=C[NH]C=N1)[Si](C)(C)C2238.2Standard polar33892256
Histidinal,2TMS,isomer #4C[Si](C)(C)N[C@H](C=O)CC1=CN([Si](C)(C)C)C=N11796.8Semi standard non polar33892256
Histidinal,2TMS,isomer #4C[Si](C)(C)N[C@H](C=O)CC1=CN([Si](C)(C)C)C=N11726.7Standard non polar33892256
Histidinal,2TMS,isomer #4C[Si](C)(C)N[C@H](C=O)CC1=CN([Si](C)(C)C)C=N12202.0Standard polar33892256
Histidinal,3TMS,isomer #1C[Si](C)(C)OC=C(CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C2004.8Semi standard non polar33892256
Histidinal,3TMS,isomer #1C[Si](C)(C)OC=C(CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C1928.1Standard non polar33892256
Histidinal,3TMS,isomer #1C[Si](C)(C)OC=C(CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C2166.3Standard polar33892256
Histidinal,3TMS,isomer #2C[Si](C)(C)NC(=CO[Si](C)(C)C)CC1=CN([Si](C)(C)C)C=N12053.3Semi standard non polar33892256
Histidinal,3TMS,isomer #2C[Si](C)(C)NC(=CO[Si](C)(C)C)CC1=CN([Si](C)(C)C)C=N11824.4Standard non polar33892256
Histidinal,3TMS,isomer #2C[Si](C)(C)NC(=CO[Si](C)(C)C)CC1=CN([Si](C)(C)C)C=N12265.2Standard polar33892256
Histidinal,3TMS,isomer #3C[Si](C)(C)N([C@H](C=O)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C1959.9Semi standard non polar33892256
Histidinal,3TMS,isomer #3C[Si](C)(C)N([C@H](C=O)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C1873.2Standard non polar33892256
Histidinal,3TMS,isomer #3C[Si](C)(C)N([C@H](C=O)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C2116.0Standard polar33892256
Histidinal,4TMS,isomer #1C[Si](C)(C)OC=C(CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C2147.0Semi standard non polar33892256
Histidinal,4TMS,isomer #1C[Si](C)(C)OC=C(CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C1962.7Standard non polar33892256
Histidinal,4TMS,isomer #1C[Si](C)(C)OC=C(CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C2148.3Standard polar33892256
Histidinal,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C(N)CC1=C[NH]C=N11950.2Semi standard non polar33892256
Histidinal,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C(N)CC1=C[NH]C=N11805.4Standard non polar33892256
Histidinal,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C(N)CC1=C[NH]C=N12716.5Standard polar33892256
Histidinal,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@H](C=O)CC1=C[NH]C=N11859.7Semi standard non polar33892256
Histidinal,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@H](C=O)CC1=C[NH]C=N11973.2Standard non polar33892256
Histidinal,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@H](C=O)CC1=C[NH]C=N12451.7Standard polar33892256
Histidinal,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C=NC(C[C@H](N)C=O)=C11954.3Semi standard non polar33892256
Histidinal,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C=NC(C[C@H](N)C=O)=C11882.7Standard non polar33892256
Histidinal,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C=NC(C[C@H](N)C=O)=C12771.7Standard polar33892256
Histidinal,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=CO[Si](C)(C)C(C)(C)C)CC1=C[NH]C=N12353.0Semi standard non polar33892256
Histidinal,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=CO[Si](C)(C)C(C)(C)C)CC1=C[NH]C=N12195.2Standard non polar33892256
Histidinal,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=CO[Si](C)(C)C(C)(C)C)CC1=C[NH]C=N12459.5Standard polar33892256
Histidinal,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=C(N)CC1=CN([Si](C)(C)C(C)(C)C)C=N12356.7Semi standard non polar33892256
Histidinal,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=C(N)CC1=CN([Si](C)(C)C(C)(C)C)C=N12143.7Standard non polar33892256
Histidinal,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=C(N)CC1=CN([Si](C)(C)C(C)(C)C)C=N12633.5Standard polar33892256
Histidinal,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N([C@H](C=O)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C2178.2Semi standard non polar33892256
Histidinal,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N([C@H](C=O)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C2291.8Standard non polar33892256
Histidinal,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N([C@H](C=O)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C2338.3Standard polar33892256
Histidinal,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@H](C=O)CC1=CN([Si](C)(C)C(C)(C)C)C=N12261.6Semi standard non polar33892256
Histidinal,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@H](C=O)CC1=CN([Si](C)(C)C(C)(C)C)C=N12141.1Standard non polar33892256
Histidinal,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@H](C=O)CC1=CN([Si](C)(C)C(C)(C)C)C=N12308.8Standard polar33892256
Histidinal,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C(CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2598.5Semi standard non polar33892256
Histidinal,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C(CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2471.1Standard non polar33892256
Histidinal,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C(CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2402.0Standard polar33892256
Histidinal,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=CO[Si](C)(C)C(C)(C)C)CC1=CN([Si](C)(C)C(C)(C)C)C=N12683.1Semi standard non polar33892256
Histidinal,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=CO[Si](C)(C)C(C)(C)C)CC1=CN([Si](C)(C)C(C)(C)C)C=N12366.3Standard non polar33892256
Histidinal,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=CO[Si](C)(C)C(C)(C)C)CC1=CN([Si](C)(C)C(C)(C)C)C=N12471.1Standard polar33892256
Histidinal,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N([C@H](C=O)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C2595.7Semi standard non polar33892256
Histidinal,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N([C@H](C=O)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C2472.0Standard non polar33892256
Histidinal,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N([C@H](C=O)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C2342.9Standard polar33892256
Histidinal,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C(CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2914.3Semi standard non polar33892256
Histidinal,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C(CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2663.8Standard non polar33892256
Histidinal,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C(CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2469.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Histidinal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Histidinal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Histidinal 10V, Positive-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Histidinal 20V, Positive-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Histidinal 40V, Positive-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Histidinal 10V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Histidinal 20V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Histidinal 40V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Histidinal 10V, Negative-QTOFsplash10-000i-1900000000-02d8252e9bbd4945fd4a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Histidinal 20V, Negative-QTOFsplash10-0aou-9200000000-77f48162306a03566b342021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Histidinal 40V, Negative-QTOFsplash10-014l-9000000000-67e0d75687c930de77d12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Histidinal 10V, Positive-QTOFsplash10-01vo-0900000000-daa31d27f26ef1068f092021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Histidinal 20V, Positive-QTOFsplash10-0234-7900000000-a1d3e37e4ea386c5bbf02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Histidinal 40V, Positive-QTOFsplash10-0kai-9100000000-6a7a462e05f0a7b9a4572021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028877
KNApSAcK IDC00007495
Chemspider ID134549
KEGG Compound IDC01929
BioCyc IDHISTIDINAL
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound152657
PDB IDNot Available
ChEBI ID27676
Food Biomarker OntologyNot Available
VMH IDHISTL_L
MarkerDB IDNot Available
Good Scents IDrw1910131
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available