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Showing metabocard for 2-Aminobenzimidazole (HMDB0245008)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:07:21 UTC
Update Date2021-09-26 22:53:10 UTC
HMDB IDHMDB0245008
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Aminobenzimidazole
Description2-aminobenzimidazole, also known as benzimidazol-2-ylamine, belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). 2-aminobenzimidazole 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 2-aminobenzimidazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-aminobenzimidazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Aminobenzimidazole 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 HMDB0245008 (2-Aminobenzimidazole)


  Mrv0541 05041400202D          

 10 11  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
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3D MOL for HMDB0245008 (2-Aminobenzimidazole)

HMDB0245008
     RDKit          3D
2-Aminobenzimidazole
 17 18  0  0  0  0  0  0  0  0999 V2000
    3.4433   -0.0110   -0.4058 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392   -0.0435   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715    0.9551    0.2107 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0742    0.6002    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010    1.2114    0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258    0.5770    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263   -0.6961    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717   -1.3456   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525   -0.7017   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165   -1.0602   -0.5649 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555    0.8549   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206    1.8994    0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373    2.2199    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402    1.0825    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732   -1.2100   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327   -2.3608   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349   -1.9716   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
  9  4  1  0
  1 11  1  0
  3 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
 10 17  1  0
M  END
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3D SDF for HMDB0245008 (2-Aminobenzimidazole)


  Mrv0541 05041400202D          

 10 11  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245008

> <DATABASE_NAME>
hmdb

> <SMILES>
N=C1NC2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)

> <INCHI_KEY>
JWYUFVNJZUSCSM-UHFFFAOYSA-N

> <FORMULA>
C7H7N3

> <MOLECULAR_WEIGHT>
133.1506

> <EXACT_MASS>
133.063997239

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.755567150659441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydro-1H-1,3-benzodiazol-2-imine

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
1.1580708583333335

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.545063214896011

> <JCHEM_POLAR_SURFACE_AREA>
47.910000000000004

> <JCHEM_REFRACTIVITY>
52.46679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
caswell no. 033AA

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245008 (2-Aminobenzimidazole)

HMDB0245008
     RDKit          3D
2-Aminobenzimidazole
 17 18  0  0  0  0  0  0  0  0999 V2000
    3.4433   -0.0110   -0.4058 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392   -0.0435   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715    0.9551    0.2107 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0742    0.6002    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010    1.2114    0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258    0.5770    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263   -0.6961    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717   -1.3456   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525   -0.7017   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165   -1.0602   -0.5649 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555    0.8549   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206    1.8994    0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373    2.2199    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402    1.0825    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732   -1.2100   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327   -2.3608   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349   -1.9716   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
  9  4  1  0
  1 11  1  0
  3 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
 10 17  1  0
M  END
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PDB for HMDB0245008 (2-Aminobenzimidazole)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6    9                                                  
CONECT    6    4    5   10                                                  
CONECT    7    8    9   10                                                  
CONECT    8    7                                                            
CONECT    9    5    7                                                       
CONECT   10    6    7                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0245008 (2-Aminobenzimidazole)

COMPND    HMDB0245008
HETATM    1  N1  UNL     1       3.443  -0.011  -0.406  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.139  -0.044  -0.266  1.00  0.00           C  
HETATM    3  N2  UNL     1       1.372   0.955   0.211  1.00  0.00           N  
HETATM    4  C2  UNL     1       0.074   0.600   0.224  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.101   1.211   0.598  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.326   0.577   0.495  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.326  -0.696   0.001  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.172  -1.346  -0.385  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.052  -0.702  -0.278  1.00  0.00           C  
HETATM   10  N3  UNL     1       1.316  -1.060  -0.565  1.00  0.00           N  
HETATM   11  H1  UNL     1       3.955   0.855  -0.130  1.00  0.00           H  
HETATM   12  H2  UNL     1       1.721   1.899   0.536  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.037   2.220   0.982  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.240   1.083   0.798  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.273  -1.210  -0.088  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.233  -2.361  -0.772  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.635  -1.972  -0.956  1.00  0.00           H  
CONECT    1    2    2   11
CONECT    2    3   10
CONECT    3    4   12
CONECT    4    5    5    9
CONECT    5    6   13
CONECT    6    7    7   14
CONECT    7    8   15
CONECT    8    9    9   16
CONECT    9   10
CONECT   10   17
END
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SMILES for HMDB0245008 (2-Aminobenzimidazole)

N=C1NC2=CC=CC=C2N1
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INCHI for HMDB0245008 (2-Aminobenzimidazole)

InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-IminobenzimidazolineChEBI
Benzimidazol-2-ylamineChEBI
2-Aminobenzimidazole hydrochlorideMeSH
2-Aminobenzimidazole monohydrochlorideMeSH
2-Aminobenzimidazole sulfateMeSH
2-Aminobenzimidazole sulfate (2:1)MeSH
2-Aminobenzimidazole, conjugate monoacidMeSH
2-Aminobenzimidazole monobenzoateMeSH
2-Aminobenzimidazole monoperchlorateMeSH
2-Aminobenzimidazole monosulfateMeSH
2-Aminobenzimidazole tartrate(2:1), (L)-(+)-isomerMeSH
Chemical FormulaC7H7N3
Average Molecular Weight133.1506
Monoisotopic Molecular Weight133.063997239
IUPAC Name2,3-dihydro-1H-1,3-benzodiazol-2-imine
Traditional Namecaswell no. 033AA
CAS Registry NumberNot Available
SMILES
N=C1NC2=CC=CC=C2N1
InChI Identifier
InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)
InChI KeyJWYUFVNJZUSCSM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzimidazoles
Sub ClassNot Available
Direct ParentBenzimidazoles
Alternative Parents
Substituents
  • Benzimidazole
  • Benzenoid
  • Aminoimidazole
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP0.74ALOGPS
logP1.16ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)9.55ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area47.91 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity52.47 m³·mol⁻¹ChemAxon
Polarizability13.76 ųChemAxon
Number of Rings2ChemAxon
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]+122.50230932474
DeepCCS[M-H]-118.85930932474
DeepCCS[M-2H]-156.13830932474
DeepCCS[M+Na]+131.19230932474
AllCCS[M+H]+128.632859911
AllCCS[M+H-H2O]+123.732859911
AllCCS[M+NH4]+133.132859911
AllCCS[M+Na]+134.432859911
AllCCS[M-H]-124.832859911
AllCCS[M+Na-2H]-126.132859911
AllCCS[M+HCOO]-127.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.2149 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.15 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1274.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid357.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid65.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid231.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid247.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid267.4 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 Acid287.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)640.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid614.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid286.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid691.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid209.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid251.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate598.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA278.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water220.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-AminobenzimidazoleN=C1NC2=CC=CC=C2N12881.8Standard polar33892256
2-AminobenzimidazoleN=C1NC2=CC=CC=C2N11803.4Standard non polar33892256
2-AminobenzimidazoleN=C1NC2=CC=CC=C2N11788.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Aminobenzimidazole,1TMS,isomer #1C[Si](C)(C)N=C1[NH]C2=CC=CC=C2[NH]11555.9Semi standard non polar33892256
2-Aminobenzimidazole,1TMS,isomer #1C[Si](C)(C)N=C1[NH]C2=CC=CC=C2[NH]11553.6Standard non polar33892256
2-Aminobenzimidazole,1TMS,isomer #1C[Si](C)(C)N=C1[NH]C2=CC=CC=C2[NH]12412.4Standard polar33892256
2-Aminobenzimidazole,1TMS,isomer #2C[Si](C)(C)N1C(=N)[NH]C2=CC=CC=C211699.5Semi standard non polar33892256
2-Aminobenzimidazole,1TMS,isomer #2C[Si](C)(C)N1C(=N)[NH]C2=CC=CC=C211611.5Standard non polar33892256
2-Aminobenzimidazole,1TMS,isomer #2C[Si](C)(C)N1C(=N)[NH]C2=CC=CC=C212380.9Standard polar33892256
2-Aminobenzimidazole,2TMS,isomer #1C[Si](C)(C)N=C1[NH]C2=CC=CC=C2N1[Si](C)(C)C1754.8Semi standard non polar33892256
2-Aminobenzimidazole,2TMS,isomer #1C[Si](C)(C)N=C1[NH]C2=CC=CC=C2N1[Si](C)(C)C1664.9Standard non polar33892256
2-Aminobenzimidazole,2TMS,isomer #1C[Si](C)(C)N=C1[NH]C2=CC=CC=C2N1[Si](C)(C)C2116.5Standard polar33892256
2-Aminobenzimidazole,2TMS,isomer #2C[Si](C)(C)N1C(=N)N([Si](C)(C)C)C2=CC=CC=C211863.6Semi standard non polar33892256
2-Aminobenzimidazole,2TMS,isomer #2C[Si](C)(C)N1C(=N)N([Si](C)(C)C)C2=CC=CC=C211770.2Standard non polar33892256
2-Aminobenzimidazole,2TMS,isomer #2C[Si](C)(C)N1C(=N)N([Si](C)(C)C)C2=CC=CC=C212071.0Standard polar33892256
2-Aminobenzimidazole,3TMS,isomer #1C[Si](C)(C)N=C1N([Si](C)(C)C)C2=CC=CC=C2N1[Si](C)(C)C1945.9Semi standard non polar33892256
2-Aminobenzimidazole,3TMS,isomer #1C[Si](C)(C)N=C1N([Si](C)(C)C)C2=CC=CC=C2N1[Si](C)(C)C1774.7Standard non polar33892256
2-Aminobenzimidazole,3TMS,isomer #1C[Si](C)(C)N=C1N([Si](C)(C)C)C2=CC=CC=C2N1[Si](C)(C)C1893.4Standard polar33892256
2-Aminobenzimidazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1[NH]C2=CC=CC=C2[NH]11831.8Semi standard non polar33892256
2-Aminobenzimidazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1[NH]C2=CC=CC=C2[NH]11726.2Standard non polar33892256
2-Aminobenzimidazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1[NH]C2=CC=CC=C2[NH]12522.2Standard polar33892256
2-Aminobenzimidazole,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=N)[NH]C2=CC=CC=C211922.2Semi standard non polar33892256
2-Aminobenzimidazole,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=N)[NH]C2=CC=CC=C211814.2Standard non polar33892256
2-Aminobenzimidazole,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=N)[NH]C2=CC=CC=C212438.3Standard polar33892256
2-Aminobenzimidazole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1[NH]C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C2136.5Semi standard non polar33892256
2-Aminobenzimidazole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1[NH]C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C2049.9Standard non polar33892256
2-Aminobenzimidazole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1[NH]C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C2301.8Standard polar33892256
2-Aminobenzimidazole,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=N)N([Si](C)(C)C(C)(C)C)C2=CC=CC=C212133.8Semi standard non polar33892256
2-Aminobenzimidazole,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=N)N([Si](C)(C)C(C)(C)C)C2=CC=CC=C212155.3Standard non polar33892256
2-Aminobenzimidazole,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=N)N([Si](C)(C)C(C)(C)C)C2=CC=CC=C212236.0Standard polar33892256
2-Aminobenzimidazole,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C2358.2Semi standard non polar33892256
2-Aminobenzimidazole,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C2334.5Standard non polar33892256
2-Aminobenzimidazole,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C2268.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Aminobenzimidazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-2900000000-abc127738a6c29ff06cf2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Aminobenzimidazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzimidazole 10V, Positive-QTOFsplash10-001i-0900000000-6c16cdc65ba91490242c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzimidazole 45V, Positive-QTOFsplash10-001i-0900000000-559139a9cbb3f402b7ce2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzimidazole 20V, Positive-QTOFsplash10-001i-0900000000-45945f33159f6785a0b32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzimidazole 75V, Positive-QTOFsplash10-001i-4900000000-4340ae07e25cda4fa5fc2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzimidazole 60V, Positive-QTOFsplash10-001i-1900000000-db1f976252016bbec0fd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzimidazole 50V, Positive-QTOFsplash10-001i-0900000000-f8a29f3c077d7558c8312021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzimidazole 15V, Positive-QTOFsplash10-001i-0900000000-90a5c28887117b4cdf272021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzimidazole 40V, Positive-QTOFsplash10-001i-0900000000-21ccac515ebe8555b5582021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzimidazole 30V, Positive-QTOFsplash10-001i-0900000000-f0b8e85e4a8f3df0df282021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzimidazole 90V, Positive-QTOFsplash10-001i-2900000000-e3bd59d94c640895cc482021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzimidazole 75V, Positive-QTOFsplash10-001i-0900000000-a3fdcb26eae87abb58432021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzimidazole 65V, Positive-QTOFsplash10-0006-9000000000-6b70e49f6699b299a92d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzimidazole 90V, Positive-QTOFsplash10-001i-3900000000-7475d8cee4c70fe8bb6c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzimidazole 60V, Positive-QTOFsplash10-001i-0900000000-ab66096ddfca6bafce992021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzimidazole 45V, Positive-QTOFsplash10-001i-0900000000-a3d13d4923072148370d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzimidazole 25V, Positive-QTOFsplash10-001i-0900000000-a4cb00315025adf159882021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzimidazole 75V, Positive-QTOFsplash10-001i-0900000000-204f733c9f4e9d31023e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzimidazole 35V, Positive-QTOFsplash10-0006-9000000000-c5216e20a59eaca8e6f02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzimidazole 180V, Positive-QTOFsplash10-014l-9100000000-f09ec09d7db254a375c82021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminobenzimidazole 10V, Positive-QTOFsplash10-001i-0900000000-92adec0b16441ca35c472016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminobenzimidazole 20V, Positive-QTOFsplash10-001i-0900000000-6c295d59fec82d35d8cf2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminobenzimidazole 40V, Positive-QTOFsplash10-014i-2900000000-076fba607533f5a3e3d62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminobenzimidazole 10V, Negative-QTOFsplash10-001i-0900000000-20670003dfad093226d22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminobenzimidazole 20V, Negative-QTOFsplash10-001i-0900000000-170b4bf247573f77ea2b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminobenzimidazole 40V, Negative-QTOFsplash10-0006-9500000000-3a87216a1ffa3800d4812016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID13035
KEGG Compound IDC10901
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13624
PDB IDNot Available
ChEBI ID27822
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. 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 ]