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Showing metabocard for 2-Aminobenzothiazole (HMDB0245009)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:07:24 UTC
Update Date2021-09-26 22:53:10 UTC
HMDB IDHMDB0245009
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Aminobenzothiazole
Description2-Aminobenzothiazole, also known as benzo[D]thiazol-2-amine, belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). Based on a literature review very few articles have been published on 2-Aminobenzothiazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-aminobenzothiazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Aminobenzothiazole 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 HMDB0245009 (2-Aminobenzothiazole)


  Mrv0541 05031423392D          

 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 S   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 HMDB0245009 (2-Aminobenzothiazole)

HMDB0245009
     RDKit          3D
2-Aminobenzothiazole
 16 17  0  0  0  0  0  0  0  0999 V2000
    3.7240   -0.4505   -0.1401 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092   -0.4904   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677    0.5337   -0.0148 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700    0.2865    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626    1.2428    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676    0.8588    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870   -0.4538    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771   -1.3897   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232   -1.0161   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729   -1.8436   -0.1542 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026    0.4670   -0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919    1.5316    0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677    2.3076    0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8680    1.6070    0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5246   -0.7411    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605   -2.4498   -0.0995 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
M  END
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3D SDF for HMDB0245009 (2-Aminobenzothiazole)


  Mrv0541 05031423392D          

 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 S   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>
HMDB0245009

> <DATABASE_NAME>
hmdb

> <SMILES>
N=C1NC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)

> <INCHI_KEY>
UHGULLIUJBCTEF-UHFFFAOYSA-N

> <FORMULA>
C7H6N2S

> <MOLECULAR_WEIGHT>
150.201

> <EXACT_MASS>
150.025168892

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.06452529611614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydro-1,3-benzothiazol-2-imine

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
2.002175976333333

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.8978301484709075

> <JCHEM_POLAR_SURFACE_AREA>
35.88

> <JCHEM_REFRACTIVITY>
55.1795

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3H-1,3-benzothiazol-2-imine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0245009 (2-Aminobenzothiazole)

HMDB0245009
     RDKit          3D
2-Aminobenzothiazole
 16 17  0  0  0  0  0  0  0  0999 V2000
    3.7240   -0.4505   -0.1401 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092   -0.4904   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677    0.5337   -0.0148 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700    0.2865    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626    1.2428    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676    0.8588    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870   -0.4538    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771   -1.3897   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232   -1.0161   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729   -1.8436   -0.1542 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026    0.4670   -0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919    1.5316    0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677    2.3076    0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8680    1.6070    0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5246   -0.7411    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605   -2.4498   -0.0995 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
M  END
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PDB for HMDB0245009 (2-Aminobenzothiazole)

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-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  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+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 HMDB0245009 (2-Aminobenzothiazole)

COMPND    HMDB0245009
HETATM    1  N1  UNL     1       3.724  -0.451  -0.140  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.409  -0.490  -0.103  1.00  0.00           C  
HETATM    3  N2  UNL     1       1.568   0.534  -0.015  1.00  0.00           N  
HETATM    4  C2  UNL     1       0.270   0.287   0.009  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.763   1.243   0.099  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.068   0.859   0.115  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.487  -0.454   0.047  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.477  -1.390  -0.040  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.123  -1.016  -0.058  1.00  0.00           C  
HETATM   10  S1  UNL     1       1.373  -1.844  -0.154  1.00  0.00           S  
HETATM   11  H1  UNL     1       4.203   0.467  -0.099  1.00  0.00           H  
HETATM   12  H2  UNL     1       1.992   1.532   0.033  1.00  0.00           H  
HETATM   13  H3  UNL     1      -0.568   2.308   0.158  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.868   1.607   0.185  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.525  -0.741   0.061  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.660  -2.450  -0.100  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
END
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SMILES for HMDB0245009 (2-Aminobenzothiazole)

N=C1NC2=CC=CC=C2S1
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INCHI for HMDB0245009 (2-Aminobenzothiazole)

InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Benzo[D]thiazol-2-amineHMDB
Benzothiazol-2-ylamineHMDB
Benzo(D)thiazol-2-amineHMDB
Chemical FormulaC7H6N2S
Average Molecular Weight150.201
Monoisotopic Molecular Weight150.025168892
IUPAC Name2,3-dihydro-1,3-benzothiazol-2-imine
Traditional Name3H-1,3-benzothiazol-2-imine
CAS Registry NumberNot Available
SMILES
N=C1NC2=CC=CC=C2S1
InChI Identifier
InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)
InChI KeyUHGULLIUJBCTEF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiazoles
Sub ClassNot Available
Direct ParentBenzothiazoles
Alternative Parents
Substituents
  • 1,3-benzothiazole
  • 1,3-thiazol-2-amine
  • Benzenoid
  • Heteroaromatic compound
  • Thiazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP1.69ALOGPS
logP2ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)5.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area35.88 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity55.18 m³·mol⁻¹ChemAxon
Polarizability15.06 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+125.79230932474
DeepCCS[M-H]-123.02730932474
DeepCCS[M-2H]-159.65530932474
DeepCCS[M+Na]+134.54430932474
AllCCS[M+H]+133.132859911
AllCCS[M+H-H2O]+128.632859911
AllCCS[M+NH4]+137.232859911
AllCCS[M+Na]+138.432859911
AllCCS[M-H]-125.632859911
AllCCS[M+Na-2H]-126.932859911
AllCCS[M+HCOO]-128.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-AminobenzothiazoleN=C1NC2=CC=CC=C2S12738.6Standard polar33892256
2-AminobenzothiazoleN=C1NC2=CC=CC=C2S11664.5Standard non polar33892256
2-AminobenzothiazoleN=C1NC2=CC=CC=C2S11789.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Aminobenzothiazole,1TMS,isomer #1C[Si](C)(C)N=C1[NH]C2=CC=CC=C2S11597.3Semi standard non polar33892256
2-Aminobenzothiazole,1TMS,isomer #1C[Si](C)(C)N=C1[NH]C2=CC=CC=C2S11623.9Standard non polar33892256
2-Aminobenzothiazole,1TMS,isomer #1C[Si](C)(C)N=C1[NH]C2=CC=CC=C2S12336.2Standard polar33892256
2-Aminobenzothiazole,1TMS,isomer #2C[Si](C)(C)N1C(=N)SC2=CC=CC=C211778.1Semi standard non polar33892256
2-Aminobenzothiazole,1TMS,isomer #2C[Si](C)(C)N1C(=N)SC2=CC=CC=C211709.0Standard non polar33892256
2-Aminobenzothiazole,1TMS,isomer #2C[Si](C)(C)N1C(=N)SC2=CC=CC=C212261.4Standard polar33892256
2-Aminobenzothiazole,2TMS,isomer #1C[Si](C)(C)N=C1SC2=CC=CC=C2N1[Si](C)(C)C1773.8Semi standard non polar33892256
2-Aminobenzothiazole,2TMS,isomer #1C[Si](C)(C)N=C1SC2=CC=CC=C2N1[Si](C)(C)C1699.6Standard non polar33892256
2-Aminobenzothiazole,2TMS,isomer #1C[Si](C)(C)N=C1SC2=CC=CC=C2N1[Si](C)(C)C2022.6Standard polar33892256
2-Aminobenzothiazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1[NH]C2=CC=CC=C2S11845.1Semi standard non polar33892256
2-Aminobenzothiazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1[NH]C2=CC=CC=C2S11797.8Standard non polar33892256
2-Aminobenzothiazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1[NH]C2=CC=CC=C2S12462.4Standard polar33892256
2-Aminobenzothiazole,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=N)SC2=CC=CC=C211973.7Semi standard non polar33892256
2-Aminobenzothiazole,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=N)SC2=CC=CC=C211899.2Standard non polar33892256
2-Aminobenzothiazole,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=N)SC2=CC=CC=C212323.4Standard polar33892256
2-Aminobenzothiazole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1SC2=CC=CC=C2N1[Si](C)(C)C(C)(C)C2112.7Semi standard non polar33892256
2-Aminobenzothiazole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1SC2=CC=CC=C2N1[Si](C)(C)C(C)(C)C2040.4Standard non polar33892256
2-Aminobenzothiazole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1SC2=CC=CC=C2N1[Si](C)(C)C(C)(C)C2256.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Aminobenzothiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-1900000000-ccf6aa97079621b12ee12021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Aminobenzothiazole 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-Aminobenzothiazole 180V, Positive-QTOFsplash10-014i-9000000000-df6b315d6068cea832762021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzothiazole 120V, Positive-QTOFsplash10-0aor-9800000000-f83be395e9a35af469822021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzothiazole 30V, Positive-QTOFsplash10-0udi-0900000000-da4de30af6c3e91cac922021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzothiazole 40V, Positive-QTOFsplash10-0uk9-0900000000-3a6fc12c08735fb361b72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzothiazole 150V, Positive-QTOFsplash10-014i-9200000000-ed19f1bca82a1742e0d12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzothiazole 90V, Positive-QTOFsplash10-0pi0-2900000000-8e0b82a31e894d6b286f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzothiazole 20V, Positive-QTOFsplash10-0udi-0900000000-cbe5f6216b8e2d044b312021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzothiazole 10V, Positive-QTOFsplash10-0udi-0900000000-d607b84bfdc87451fd832021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzothiazole 75V, Positive-QTOFsplash10-0udi-1900000000-d0fb0bcd05ad71cc9ab92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzothiazole 45V, Positive-QTOFsplash10-0udi-0900000000-0e06cc6dff4718e63e1a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzothiazole 50V, Positive-QTOFsplash10-0g4i-0900000000-22c3e244e4d9fe6d45022021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzothiazole 30V, Positive-QTOFsplash10-0udi-0900000000-e80f12aa998b5921d83a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzothiazole 60V, Positive-QTOFsplash10-0udi-0900000000-83dc875092535a8bbb7c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzothiazole 30V, Positive-QTOFsplash10-0udi-0900000000-dbeebbd9f978993353a72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminobenzothiazole -1V, Positive-QTOFsplash10-0udi-0900000000-237752847bbd19a84ad82021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminobenzothiazole 10V, Positive-QTOFsplash10-0udi-0900000000-bdbcbc235465c7afa2d52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminobenzothiazole 20V, Positive-QTOFsplash10-0udi-0900000000-7a6b8e4a3e4883f70de02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminobenzothiazole 40V, Positive-QTOFsplash10-0uk9-4900000000-7b8f027c3c54c2b0f7012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminobenzothiazole 10V, Negative-QTOFsplash10-0002-0900000000-b07bd1d31a710678dba62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminobenzothiazole 20V, Negative-QTOFsplash10-0002-1900000000-48b4c03834109acf45dc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminobenzothiazole 40V, Negative-QTOFsplash10-0006-9000000000-5970ec23482211a215cd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminobenzothiazole 10V, Positive-QTOFsplash10-0udi-0900000000-44ea39f7eb943acf7bbe2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminobenzothiazole 20V, Positive-QTOFsplash10-0udi-0900000000-44ea39f7eb943acf7bbe2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminobenzothiazole 40V, Positive-QTOFsplash10-0feb-9800000000-f5d0b33a700a8465ea7c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminobenzothiazole 10V, Negative-QTOFsplash10-0002-0900000000-79d6ecaf6b064ab340ab2021-10-12Wishart 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 ID8382
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8706
PDB IDNot Available
ChEBI IDNot Available
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 ]