Hmdb loader

Showing metabocard for Methyl 4-amino-5-ethyl-3-thiophenecarboxylate (HMDB0247491)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:29:42 UTC
Update Date2021-09-26 22:57:13 UTC
HMDB IDHMDB0247491
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethyl 4-amino-5-ethyl-3-thiophenecarboxylate
DescriptionMethyl 4-amino-5-ethyl-3-thiophenecarboxylate belongs to the class of organic compounds known as thiophene carboxylic acids and derivatives. Thiophene carboxylic acids and derivatives are compounds containing a thiophene ring which bears a carboxylic acid group (or a salt/ester thereof). Based on a literature review very few articles have been published on Methyl 4-amino-5-ethyl-3-thiophenecarboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl 4-amino-5-ethyl-3-thiophenecarboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl 4-amino-5-ethyl-3-thiophenecarboxylate 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0247491 (Methyl 4-amino-5-ethyl-3-thiophenecarboxylate)

  Mrv1652309112102292D          

 12 12  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0247491 (Methyl 4-amino-5-ethyl-3-thiophenecarboxylate)

HMDB0247491
     RDKit          3D
Methyl 4-amino-5-ethyl-3-thiophenecarboxylate
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.1733   -1.3127    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751   -0.1473   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614   -0.1990   -1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085   -0.6400   -2.5567 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648   -0.4234   -2.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529   -0.0041   -1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993    0.3011   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409    0.1800   -1.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392    0.7333    0.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795    1.0362    1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125    0.1113   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793    0.5468    1.0471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269   -1.8579    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6989   -0.9685    1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8346   -2.0762   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0764    0.8435   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5256   -0.2263   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048   -0.5733   -3.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    1.4999    2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969    0.0736    1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1724    1.6797    0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703    0.1737    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872    1.2498    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 11  3  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  5 18  1  0
 10 19  1  0
 10 20  1  0
 10 21  1  0
 12 22  1  0
 12 23  1  0
M  END
Download

3D SDF for HMDB0247491 (Methyl 4-amino-5-ethyl-3-thiophenecarboxylate)

  Mrv1652309112102292D          

 12 12  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247491

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=C(N)C(=CS1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO2S/c1-3-6-7(9)5(4-12-6)8(10)11-2/h4H,3,9H2,1-2H3

> <INCHI_KEY>
DFTUDTYQWOYUKT-UHFFFAOYSA-N

> <FORMULA>
C8H11NO2S

> <MOLECULAR_WEIGHT>
185.24

> <EXACT_MASS>
185.051049772

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
19.258540930917015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-amino-5-ethylthiophene-3-carboxylate

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.6686682533333332

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8486567577189903

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
49.469800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-amino-5-ethylthiophene-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0247491 (Methyl 4-amino-5-ethyl-3-thiophenecarboxylate)

HMDB0247491
     RDKit          3D
Methyl 4-amino-5-ethyl-3-thiophenecarboxylate
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.1733   -1.3127    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751   -0.1473   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614   -0.1990   -1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085   -0.6400   -2.5567 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648   -0.4234   -2.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529   -0.0041   -1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993    0.3011   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409    0.1800   -1.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392    0.7333    0.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795    1.0362    1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125    0.1113   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793    0.5468    1.0471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269   -1.8579    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6989   -0.9685    1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8346   -2.0762   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0764    0.8435   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5256   -0.2263   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048   -0.5733   -3.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    1.4999    2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969    0.0736    1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1724    1.6797    0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703    0.1737    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872    1.2498    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 11  3  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  5 18  1  0
 10 19  1  0
 10 20  1  0
 10 21  1  0
 12 22  1  0
 12 23  1  0
M  END
Download

PDB for HMDB0247491 (Methyl 4-amino-5-ethyl-3-thiophenecarboxylate)

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      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.267  -1.375   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.109  -2.943   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.014  -4.188   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       3.770   1.651   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    3                                                       
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
CONECT   12    4                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
Download

3D PDB for HMDB0247491 (Methyl 4-amino-5-ethyl-3-thiophenecarboxylate)

COMPND    HMDB0247491
HETATM    1  C1  UNL     1      -3.173  -1.313   0.404  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.875  -0.147  -0.481  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.461  -0.199  -1.013  1.00  0.00           C  
HETATM    4  S1  UNL     1      -0.909  -0.640  -2.557  1.00  0.00           S  
HETATM    5  C4  UNL     1       0.765  -0.423  -2.324  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.853  -0.004  -1.019  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.199   0.301  -0.433  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.241   0.180  -1.097  1.00  0.00           O  
HETATM    9  O2  UNL     1       2.339   0.733   0.875  1.00  0.00           O  
HETATM   10  C7  UNL     1       3.579   1.036   1.477  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.312   0.111  -0.340  1.00  0.00           C  
HETATM   12  N1  UNL     1      -0.379   0.547   1.047  1.00  0.00           N  
HETATM   13  H1  UNL     1      -2.227  -1.858   0.625  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.699  -0.968   1.320  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.835  -2.076  -0.089  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.076   0.843  -0.013  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.526  -0.226  -1.389  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.605  -0.573  -3.032  1.00  0.00           H  
HETATM   19  H7  UNL     1       3.439   1.500   2.474  1.00  0.00           H  
HETATM   20  H8  UNL     1       4.097   0.074   1.639  1.00  0.00           H  
HETATM   21  H9  UNL     1       4.172   1.680   0.810  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.270   0.174   1.766  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.087   1.250   1.350  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   11   11
CONECT    4    5
CONECT    5    6    6   18
CONECT    6    7   11
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   19   20   21
CONECT   11   12
CONECT   12   22   23
END
Download

SMILES for HMDB0247491 (Methyl 4-amino-5-ethyl-3-thiophenecarboxylate)

CCC1=C(N)C(=CS1)C(=O)OC
Download

INCHI for HMDB0247491 (Methyl 4-amino-5-ethyl-3-thiophenecarboxylate)

InChI=1S/C8H11NO2S/c1-3-6-7(9)5(4-12-6)8(10)11-2/h4H,3,9H2,1-2H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Methyl 4-amino-5-ethyl-3-thiophenecarboxylic acidGenerator
4-Amino-5-ethyl-3-thiophenecarboxylic acid methyl esterHMDB
Methyl 4-amino-5-ethyl-3-thiophenecarboxylateMeSH
Chemical FormulaC8H11NO2S
Average Molecular Weight185.24
Monoisotopic Molecular Weight185.051049772
IUPAC Namemethyl 4-amino-5-ethylthiophene-3-carboxylate
Traditional Namemethyl 4-amino-5-ethylthiophene-3-carboxylate
CAS Registry NumberNot Available
SMILES
CCC1=C(N)C(=CS1)C(=O)OC
InChI Identifier
InChI=1S/C8H11NO2S/c1-3-6-7(9)5(4-12-6)8(10)11-2/h4H,3,9H2,1-2H3
InChI KeyDFTUDTYQWOYUKT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiophene carboxylic acids and derivatives. Thiophene carboxylic acids and derivatives are compounds containing a thiophene ring which bears a carboxylic acid group (or a salt/ester thereof).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiophenes
Sub ClassThiophene carboxylic acids and derivatives
Direct ParentThiophene carboxylic acids and derivatives
Alternative Parents
Substituents
  • Thiophene carboxylic acid or derivatives
  • Aminothiophene
  • Methyl ester
  • Heteroaromatic compound
  • Vinylogous amide
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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
Predicted Chromatographic Properties
Spectra
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 ID117970
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound133753
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 ]