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Showing metabocard for 4H-Thieno[3,2-b]pyrrole-5-carboxylic acid (HMDB0246706)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:43:25 UTC
Update Date2021-09-26 22:55:57 UTC
HMDB IDHMDB0246706
Secondary Accession NumbersNone
Metabolite Identification
Common Name4H-Thieno[3,2-b]pyrrole-5-carboxylic acid
Description4H-Thieno[3,2-b]pyrrole-5-carboxylic acid belongs to the class of organic compounds known as thienopyrroles. These are heterocyclic compounds containing a thiophene ring fused to a pyrrole ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Based on a literature review very few articles have been published on 4H-Thieno[3,2-b]pyrrole-5-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4h-thieno[3,2-b]pyrrole-5-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4H-Thieno[3,2-b]pyrrole-5-carboxylic acid 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 HMDB0246706 (4H-Thieno[3,2-b]pyrrole-5-carboxylic acid)


  Mrv1652309112101432D          

 11 12  0  0  0  0            999 V2000
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3349    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917    0.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917   -1.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246706 (4H-Thieno[3,2-b]pyrrole-5-carboxylic acid)

HMDB0246706
     RDKit          3D
4H-Thieno[3,2-b]pyrrole-5-carboxylic acid
 16 17  0  0  0  0  0  0  0  0999 V2000
   -2.9299    0.0175    1.7694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118   -0.1287    0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175   -0.3157   -0.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921   -0.0970    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034   -0.2449   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721   -0.1458   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728   -0.1684   -1.7826 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2188    0.0769   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448    0.1697    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359    0.0551    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445    0.0779    1.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911    0.4137   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -0.4042   -2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    0.1461   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7908    0.3349    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992    0.2129    2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  4  1  0
 10  6  2  0
  3 12  1  0
  5 13  1  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
M  END
Download

3D SDF for HMDB0246706 (4H-Thieno[3,2-b]pyrrole-5-carboxylic acid)


  Mrv1652309112101432D          

 11 12  0  0  0  0            999 V2000
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3349    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917    0.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917   -1.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246706

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC2=C(N1)C=CS2

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)

> <INCHI_KEY>
PMHDSACGRKBACK-UHFFFAOYSA-N

> <FORMULA>
C7H5NO2S

> <MOLECULAR_WEIGHT>
167.18

> <EXACT_MASS>
167.004099579

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
15.883500943211406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4H-thieno[3,2-b]pyrrole-5-carboxylic acid

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.536139880333333

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.042285094625623

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.135809504231373

> <JCHEM_POLAR_SURFACE_AREA>
53.09

> <JCHEM_REFRACTIVITY>
41.16810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4H-thieno[3,2-b]pyrrole-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0246706 (4H-Thieno[3,2-b]pyrrole-5-carboxylic acid)

HMDB0246706
     RDKit          3D
4H-Thieno[3,2-b]pyrrole-5-carboxylic acid
 16 17  0  0  0  0  0  0  0  0999 V2000
   -2.9299    0.0175    1.7694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118   -0.1287    0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175   -0.3157   -0.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921   -0.0970    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034   -0.2449   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721   -0.1458   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728   -0.1684   -1.7826 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2188    0.0769   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448    0.1697    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359    0.0551    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445    0.0779    1.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911    0.4137   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -0.4042   -2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    0.1461   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7908    0.3349    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992    0.2129    2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  4  1  0
 10  6  2  0
  3 12  1  0
  5 13  1  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
M  END
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PDB for HMDB0246706 (4H-Thieno[3,2-b]pyrrole-5-carboxylic acid)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.905  -1.246   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0      -0.000  -2.492   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0       1.465  -2.016   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.929   0.000   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.834  -1.246   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.929  -2.492   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.374  -1.246   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.144   0.088   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.144  -2.580   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    1    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    4                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0246706 (4H-Thieno[3,2-b]pyrrole-5-carboxylic acid)

COMPND    HMDB0246706
HETATM    1  O1  UNL     1      -2.930   0.017   1.769  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.612  -0.129   0.571  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.618  -0.316  -0.352  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.192  -0.097   0.188  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.703  -0.245  -1.097  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.672  -0.146  -0.971  1.00  0.00           C  
HETATM    7  S1  UNL     1       2.173  -0.168  -1.783  1.00  0.00           S  
HETATM    8  C5  UNL     1       3.219   0.077  -0.453  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.345   0.170   0.599  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.036   0.055   0.331  1.00  0.00           C  
HETATM   11  N1  UNL     1      -0.145   0.078   1.007  1.00  0.00           N  
HETATM   12  H1  UNL     1      -3.791   0.414  -1.032  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.269  -0.404  -2.010  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.323   0.146  -0.427  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.791   0.335   1.606  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.299   0.213   2.054  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   12
CONECT    4    5    5   11
CONECT    5    6   13
CONECT    6    7   10   10
CONECT    7    8
CONECT    8    9    9   14
CONECT    9   10   15
CONECT   10   11
CONECT   11   16
END
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SMILES for HMDB0246706 (4H-Thieno[3,2-b]pyrrole-5-carboxylic acid)

OC(=O)C1=CC2=C(N1)C=CS2
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INCHI for HMDB0246706 (4H-Thieno[3,2-b]pyrrole-5-carboxylic acid)

InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4H-Thieno[3,2-b]pyrrole-5-carboxylateGenerator
4H-Thieno(3,2-b)pyrrole-5-carboxylic acidHMDB
Chemical FormulaC7H5NO2S
Average Molecular Weight167.18
Monoisotopic Molecular Weight167.004099579
IUPAC Name4H-thieno[3,2-b]pyrrole-5-carboxylic acid
Traditional Name4H-thieno[3,2-b]pyrrole-5-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC2=C(N1)C=CS2
InChI Identifier
InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
InChI KeyPMHDSACGRKBACK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thienopyrroles. These are heterocyclic compounds containing a thiophene ring fused to a pyrrole ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThienopyrroles
Sub ClassNot Available
Direct ParentThienopyrroles
Alternative Parents
Substituents
  • Pyrrole-2-carboxylic acid
  • Pyrrole-2-carboxylic acid or derivatives
  • Thienopyrrole
  • Substituted pyrrole
  • Pyrrole
  • Thiophene
  • Heteroaromatic compound
  • Carboxylic acid derivative
  • Azacycle
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • 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
logP1.84ALOGPS
logP1.54ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)5.14ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area53.09 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.17 m³·mol⁻¹ChemAxon
Polarizability15.88 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]+132.50430932474
DeepCCS[M-H]-130.0530932474
DeepCCS[M-2H]-165.83930932474
DeepCCS[M+Na]+140.82430932474
AllCCS[M+H]+132.532859911
AllCCS[M+H-H2O]+127.932859911
AllCCS[M+NH4]+136.732859911
AllCCS[M+Na]+138.032859911
AllCCS[M-H]-130.232859911
AllCCS[M+Na-2H]-131.032859911
AllCCS[M+HCOO]-131.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4H-Thieno[3,2-b]pyrrole-5-carboxylic acidOC(=O)C1=CC2=C(N1)C=CS22885.2Standard polar33892256
4H-Thieno[3,2-b]pyrrole-5-carboxylic acidOC(=O)C1=CC2=C(N1)C=CS21649.4Standard non polar33892256
4H-Thieno[3,2-b]pyrrole-5-carboxylic acidOC(=O)C1=CC2=C(N1)C=CS21760.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4H-Thieno[3,2-b]pyrrole-5-carboxylic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC2=C(C=CS2)N1[Si](C)(C)C1914.0Semi standard non polar33892256
4H-Thieno[3,2-b]pyrrole-5-carboxylic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC2=C(C=CS2)N1[Si](C)(C)C1935.2Standard non polar33892256
4H-Thieno[3,2-b]pyrrole-5-carboxylic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC2=C(C=CS2)N1[Si](C)(C)C1985.5Standard polar33892256
4H-Thieno[3,2-b]pyrrole-5-carboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C=CS2)N1[Si](C)(C)C(C)(C)C2308.5Semi standard non polar33892256
4H-Thieno[3,2-b]pyrrole-5-carboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C=CS2)N1[Si](C)(C)C(C)(C)C2375.8Standard non polar33892256
4H-Thieno[3,2-b]pyrrole-5-carboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C=CS2)N1[Si](C)(C)C(C)(C)C2240.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4H-Thieno[3,2-b]pyrrole-5-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-00r2-4900000000-52d88fcd9a8952a2c6102021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4H-Thieno[3,2-b]pyrrole-5-carboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4H-Thieno[3,2-b]pyrrole-5-carboxylic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4H-Thieno[3,2-b]pyrrole-5-carboxylic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4H-Thieno[3,2-b]pyrrole-5-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4H-Thieno[3,2-b]pyrrole-5-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4H-Thieno[3,2-b]pyrrole-5-carboxylic acid 10V, Positive-QTOFsplash10-014i-0900000000-1d6f6308e669ce4aa7252021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4H-Thieno[3,2-b]pyrrole-5-carboxylic acid 20V, Positive-QTOFsplash10-0uxr-0900000000-b1ba3eace99de3d87f942021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4H-Thieno[3,2-b]pyrrole-5-carboxylic acid 40V, Positive-QTOFsplash10-014i-3900000000-fc921ee74a7080d0bc732021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4H-Thieno[3,2-b]pyrrole-5-carboxylic acid 10V, Negative-QTOFsplash10-00di-0900000000-e23fab215c42928410d32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4H-Thieno[3,2-b]pyrrole-5-carboxylic acid 20V, Negative-QTOFsplash10-00di-0900000000-cfecd069d75f7186541a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4H-Thieno[3,2-b]pyrrole-5-carboxylic acid 40V, Negative-QTOFsplash10-00di-2900000000-fd6e4b0f50f5de7f4d4d2021-10-12Wishart 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 ID4142677
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4961254
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 ]