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Showing metabocard for 5-Aminoimidazole (HMDB0003929)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-08-13 07:23:28 UTC
Update Date2023-02-21 17:16:51 UTC
HMDB IDHMDB0003929
Secondary Accession Numbers
  • HMDB03929
Metabolite Identification
Common Name5-Aminoimidazole
DescriptionBecause of its ability to mimic a low energy status of the cell, the cell-permeable nucleoside 5-aminoimidazole-4-carboxamide (AICA) riboside was proposed as an antineoplastic agent switching off major energy-consuming processes associated with the malignant phenotype (lipid production, DNA synthesis, cell proliferation, cell migration, etc.). Key to the antineoplastic action of AICA riboside is its conversion to ZMP, an AMP mimetic that at high concentrations activates the AMP-activated protein kinase (AMPK). (PMID: 16985054 ).
Structure
Data?1676999811
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0003929 (5-Aminoimidazole)


  Mrv0541 02231219482D          

  6  6  0  0  0  0            999 V2000
   24.7566   -7.2725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3045   -7.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8919   -6.2328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9719   -7.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6371   -7.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7171   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
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3D MOL for HMDB0003929 (5-Aminoimidazole)

HMDB0003929
     RDKit          3D
5-Aminoimidazole
 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.8237   -0.2475    0.0700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105    0.0128    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519    1.2750    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830    1.0827   -0.0446 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655   -0.2391   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882   -0.8799   -0.0316 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352   -0.2577   -0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -0.4052    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    2.1808    0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -0.6143   -0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554   -1.9077   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  5 10  1  0
  6 11  1  0
M  END
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3D SDF for HMDB0003929 (5-Aminoimidazole)


  Mrv0541 02231219482D          

  6  6  0  0  0  0            999 V2000
   24.7566   -7.2725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3045   -7.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8919   -6.2328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9719   -7.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6371   -7.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7171   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003929

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CN=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C3H5N3/c4-3-1-5-2-6-3/h1-2H,4H2,(H,5,6)

> <INCHI_KEY>
QRZMXADUXZADTF-UHFFFAOYSA-N

> <FORMULA>
C3H5N3

> <MOLECULAR_WEIGHT>
83.0919

> <EXACT_MASS>
83.048347175

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.97001904798279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-imidazol-5-amine

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
-0.8848591523333333

> <ALOGPS_LOGS>
0.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.837397549237902

> <JCHEM_PKA_STRONGEST_BASIC>
8.35929265195974

> <JCHEM_POLAR_SURFACE_AREA>
54.7

> <JCHEM_REFRACTIVITY>
22.966499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-aminoimidazole

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0003929 (5-Aminoimidazole)

HMDB0003929
     RDKit          3D
5-Aminoimidazole
 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.8237   -0.2475    0.0700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105    0.0128    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519    1.2750    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830    1.0827   -0.0446 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655   -0.2391   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882   -0.8799   -0.0316 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352   -0.2577   -0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -0.4052    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    2.1808    0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -0.6143   -0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554   -1.9077   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  5 10  1  0
  6 11  1  0
M  END
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PDB for HMDB0003929 (5-Aminoimidazole)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0      46.212 -13.575   0.000  0.00  0.00           N+0
HETATM    2  N   UNK     0      43.502 -14.004   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0      42.732 -11.635   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      44.748 -13.099   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      42.256 -13.099   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      44.272 -11.635   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2    4    5                                                       
CONECT    3    5    6                                                       
CONECT    4    1    2    6                                                  
CONECT    5    2    3                                                       
CONECT    6    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END
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3D PDB for HMDB0003929 (5-Aminoimidazole)

COMPND    HMDB0003929
HETATM    1  N1  UNL     1      -1.824  -0.247   0.070  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.411   0.013   0.018  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.152   1.275   0.010  1.00  0.00           C  
HETATM    4  N2  UNL     1       1.483   1.083  -0.045  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.766  -0.239  -0.070  1.00  0.00           C  
HETATM    6  N3  UNL     1       0.588  -0.880  -0.032  1.00  0.00           N  
HETATM    7  H1  UNL     1      -2.335  -0.258  -0.837  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.232  -0.405   0.996  1.00  0.00           H  
HETATM    9  H3  UNL     1      -0.420   2.181   0.042  1.00  0.00           H  
HETATM   10  H4  UNL     1       2.778  -0.614  -0.114  1.00  0.00           H  
HETATM   11  H5  UNL     1       0.455  -1.908  -0.038  1.00  0.00           H  
CONECT    1    2    7    8
CONECT    2    3    3    6
CONECT    3    4    9
CONECT    4    5    5
CONECT    5    6   10
CONECT    6   11
END
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SMILES for HMDB0003929 (5-Aminoimidazole)

NC1=CN=CN1
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INCHI for HMDB0003929 (5-Aminoimidazole)

InChI=1S/C3H5N3/c4-3-1-5-2-6-3/h1-2H,4H2,(H,5,6)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
AminoimidazoleKegg
4-AminoimidazoleKegg
5-AminoimidazoleChEBI
Chemical FormulaC3H5N3
Average Molecular Weight83.0919
Monoisotopic Molecular Weight83.048347175
IUPAC Name1H-imidazol-5-amine
Traditional Name5-aminoimidazole
CAS Registry Number4919-03-3
SMILES
NC1=CN=CN1
InChI Identifier
InChI=1S/C3H5N3/c4-3-1-5-2-6-3/h1-2H,4H2,(H,5,6)
InChI KeyQRZMXADUXZADTF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminoimidazoles. These are organic compounds containing an amino group linked to an imidazole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassImidazoles
Direct ParentAminoimidazoles
Alternative Parents
Substituents
  • Aminoimidazole
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
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 Solubility319 g/LALOGPS
logP-1.1ALOGPS
logP-0.88ChemAxon
logS0.58ALOGPS
pKa (Strongest Acidic)13.84ChemAxon
pKa (Strongest Basic)8.36ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area54.7 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity22.97 m³·mol⁻¹ChemAxon
Polarizability7.97 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
DarkChem[M+H]+112.54631661259
DarkChem[M-H]-107.53131661259
DeepCCS[M+H]+116.23130932474
DeepCCS[M-H]-114.30230932474
DeepCCS[M-2H]-149.86530932474
DeepCCS[M+Na]+124.37930932474
AllCCS[M+H]+119.332859911
AllCCS[M+H-H2O]+114.232859911
AllCCS[M+NH4]+124.232859911
AllCCS[M+Na]+125.632859911
AllCCS[M-H]-114.932859911
AllCCS[M+Na-2H]-118.732859911
AllCCS[M+HCOO]-122.932859911

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, 2022.1.19 minutes32390414
Predicted by Siyang on May 30, 20227.847 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.44 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid296.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid415.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid323.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid71.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid235.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid128.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid255.5 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 Acid227.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)787.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid524.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid37.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid547.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid203.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid306.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate655.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA494.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water238.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-AminoimidazoleNC1=CN=CN12568.1Standard polar33892256
5-AminoimidazoleNC1=CN=CN11145.3Standard non polar33892256
5-AminoimidazoleNC1=CN=CN11228.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Aminoimidazole,1TMS,isomer #1C[Si](C)(C)NC1=CN=C[NH]11321.4Semi standard non polar33892256
5-Aminoimidazole,1TMS,isomer #1C[Si](C)(C)NC1=CN=C[NH]11222.3Standard non polar33892256
5-Aminoimidazole,1TMS,isomer #1C[Si](C)(C)NC1=CN=C[NH]12094.1Standard polar33892256
5-Aminoimidazole,1TMS,isomer #2C[Si](C)(C)N1C=NC=C1N1305.8Semi standard non polar33892256
5-Aminoimidazole,1TMS,isomer #2C[Si](C)(C)N1C=NC=C1N1206.3Standard non polar33892256
5-Aminoimidazole,1TMS,isomer #2C[Si](C)(C)N1C=NC=C1N2028.8Standard polar33892256
5-Aminoimidazole,2TMS,isomer #1C[Si](C)(C)N(C1=CN=C[NH]1)[Si](C)(C)C1258.1Semi standard non polar33892256
5-Aminoimidazole,2TMS,isomer #1C[Si](C)(C)N(C1=CN=C[NH]1)[Si](C)(C)C1412.1Standard non polar33892256
5-Aminoimidazole,2TMS,isomer #1C[Si](C)(C)N(C1=CN=C[NH]1)[Si](C)(C)C1832.9Standard polar33892256
5-Aminoimidazole,2TMS,isomer #2C[Si](C)(C)NC1=CN=CN1[Si](C)(C)C1419.7Semi standard non polar33892256
5-Aminoimidazole,2TMS,isomer #2C[Si](C)(C)NC1=CN=CN1[Si](C)(C)C1366.1Standard non polar33892256
5-Aminoimidazole,2TMS,isomer #2C[Si](C)(C)NC1=CN=CN1[Si](C)(C)C1947.4Standard polar33892256
5-Aminoimidazole,3TMS,isomer #1C[Si](C)(C)N(C1=CN=CN1[Si](C)(C)C)[Si](C)(C)C1487.1Semi standard non polar33892256
5-Aminoimidazole,3TMS,isomer #1C[Si](C)(C)N(C1=CN=CN1[Si](C)(C)C)[Si](C)(C)C1493.3Standard non polar33892256
5-Aminoimidazole,3TMS,isomer #1C[Si](C)(C)N(C1=CN=CN1[Si](C)(C)C)[Si](C)(C)C1585.7Standard polar33892256
5-Aminoimidazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CN=C[NH]11518.5Semi standard non polar33892256
5-Aminoimidazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CN=C[NH]11430.7Standard non polar33892256
5-Aminoimidazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CN=C[NH]12303.3Standard polar33892256
5-Aminoimidazole,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C=NC=C1N1524.1Semi standard non polar33892256
5-Aminoimidazole,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C=NC=C1N1384.1Standard non polar33892256
5-Aminoimidazole,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C=NC=C1N2165.5Standard polar33892256
5-Aminoimidazole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CN=C[NH]1)[Si](C)(C)C(C)(C)C1680.2Semi standard non polar33892256
5-Aminoimidazole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CN=C[NH]1)[Si](C)(C)C(C)(C)C1808.9Standard non polar33892256
5-Aminoimidazole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CN=C[NH]1)[Si](C)(C)C(C)(C)C1971.5Standard polar33892256
5-Aminoimidazole,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CN=CN1[Si](C)(C)C(C)(C)C1878.1Semi standard non polar33892256
5-Aminoimidazole,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CN=CN1[Si](C)(C)C(C)(C)C1794.9Standard non polar33892256
5-Aminoimidazole,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CN=CN1[Si](C)(C)C(C)(C)C2138.3Standard polar33892256
5-Aminoimidazole,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CN=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2129.6Semi standard non polar33892256
5-Aminoimidazole,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CN=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2095.2Standard non polar33892256
5-Aminoimidazole,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CN=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1903.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Aminoimidazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-b7f12da8e2a5e18220342017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Aminoimidazole 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 - 5-Aminoimidazole 10V, Positive-QTOFsplash10-001i-9000000000-775bbd8098911ec4aa112017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Aminoimidazole 20V, Positive-QTOFsplash10-0a59-9000000000-075581ac53eac2cff1cc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Aminoimidazole 40V, Positive-QTOFsplash10-054o-9000000000-63146729dde1e3b109e22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Aminoimidazole 10V, Negative-QTOFsplash10-001i-9000000000-ef930e78c28038c9badf2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Aminoimidazole 20V, Negative-QTOFsplash10-053r-9000000000-0acc92e0f19da4e18a202017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Aminoimidazole 40V, Negative-QTOFsplash10-014i-9000000000-c8e07ecd5bf1e81461362017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Aminoimidazole 10V, Negative-QTOFsplash10-001i-9000000000-3c279b1eddb7eb96d6392021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Aminoimidazole 20V, Negative-QTOFsplash10-001i-9000000000-f5a9901a1d655bdceefb2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Aminoimidazole 40V, Negative-QTOFsplash10-014l-9000000000-2655b37ef52173453d6c2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Aminoimidazole 10V, Positive-QTOFsplash10-001i-9000000000-cc88d9cd94ae7b2c176d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Aminoimidazole 20V, Positive-QTOFsplash10-0a5c-9000000000-72413771e65dbb225a232021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Aminoimidazole 40V, Positive-QTOFsplash10-052f-9000000000-b8c30c58a1f18729c4c42021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart 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 Locations
  • Cytoplasm (predicted from logP)
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 IDFDB023250
KNApSAcK IDNot Available
Chemspider ID470
KEGG Compound IDC05239
BioCyc IDCPD-54
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6989
PubChem Compound484
PDB IDNot Available
ChEBI ID16607
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Laikind PK, Seegmiller JE, Gruber HE: Detection of 5'-phosphoribosyl-4-(N-succinylcarboxamide)-5-aminoimidazole in urine by use of the Bratton-Marshall reaction: identification of patients deficient in adenylosuccinate lyase activity. Anal Biochem. 1986 Jul;156(1):81-90. [PubMed:3740420 ]
  2. Beckers A, Organe S, Timmermans L, Vanderhoydonc F, Deboel L, Derua R, Waelkens E, Brusselmans K, Verhoeven G, Swinnen JV: Methotrexate enhances the antianabolic and antiproliferative effects of 5-aminoimidazole-4-carboxamide riboside. Mol Cancer Ther. 2006 Sep;5(9):2211-7. [PubMed:16985054 ]