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Showing metabocard for 2-Mercapto-3-furan-2-ylpropenoic acid (HMDB0248229)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:27:26 UTC
Update Date2021-09-26 22:58:24 UTC
HMDB IDHMDB0248229
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Mercapto-3-furan-2-ylpropenoic acid
Description2-Mercapto-3-furan-2-ylpropenoic acid, also known as alpha-mercapto-beta-(2-furan)acrylic acid or a-mercapto-b-(2-furyl)acrylate, belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Based on a literature review a significant number of articles have been published on 2-Mercapto-3-furan-2-ylpropenoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-mercapto-3-furan-2-ylpropenoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Mercapto-3-furan-2-ylpropenoic 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 HMDB0248229 (2-Mercapto-3-furan-2-ylpropenoic acid)

  Mrv1652309112103272D          

 11 11  0  0  0  0            999 V2000
    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 O   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
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 S   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
  6  4  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
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3D MOL for HMDB0248229 (2-Mercapto-3-furan-2-ylpropenoic acid)

HMDB0248229
     RDKit          3D
2-Mercapto-3-furan-2-ylpropenoic acid
 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6599    1.1073    0.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114    0.2037    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605   -0.9934   -0.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853    0.3973    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961    1.9669    0.7349 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404   -0.5140   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870   -0.2563   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099   -1.1518   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9911   -0.4742   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6523    0.8136   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    0.8866   -0.5755 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632   -1.0628   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441    1.9231    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425   -1.4598   -0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090   -2.1896    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0154   -0.8559   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2945    1.6595   -0.7439 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  1  0
  4  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
  3 12  1  0
  5 13  1  0
  6 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
M  END
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3D SDF for HMDB0248229 (2-Mercapto-3-furan-2-ylpropenoic acid)

  Mrv1652309112103272D          

 11 11  0  0  0  0            999 V2000
    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 O   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
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 S   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
  6  4  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248229

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(S)=CC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O3S/c8-7(9)6(11)4-5-2-1-3-10-5/h1-4,11H,(H,8,9)

> <INCHI_KEY>
UTSNNYDOCFFEBQ-UHFFFAOYSA-N

> <FORMULA>
C7H6O3S

> <MOLECULAR_WEIGHT>
170.18

> <EXACT_MASS>
170.003765227

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
15.97999831013003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(furan-2-yl)-2-sulfanylprop-2-enoic acid

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.1911895756666664

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.468702268752919

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1642058635337484

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8880258048318663

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
43.5452

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(furan-2-yl)-2-sulfanylprop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0248229 (2-Mercapto-3-furan-2-ylpropenoic acid)

HMDB0248229
     RDKit          3D
2-Mercapto-3-furan-2-ylpropenoic acid
 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6599    1.1073    0.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114    0.2037    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605   -0.9934   -0.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853    0.3973    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961    1.9669    0.7349 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404   -0.5140   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870   -0.2563   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099   -1.1518   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9911   -0.4742   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6523    0.8136   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    0.8866   -0.5755 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632   -1.0628   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441    1.9231    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425   -1.4598   -0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090   -2.1896    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0154   -0.8559   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2945    1.6595   -0.7439 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  1  0
  4  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
  3 12  1  0
  5 13  1  0
  6 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
M  END
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PDB for HMDB0248229 (2-Mercapto-3-furan-2-ylpropenoic 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       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.060   6.700   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.727   6.700   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0       3.727   3.620   0.000  0.00  0.00           S+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0248229 (2-Mercapto-3-furan-2-ylpropenoic acid)

COMPND    HMDB0248229
HETATM    1  O1  UNL     1       3.660   1.107   0.685  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.911   0.204   0.261  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.460  -0.993  -0.148  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.485   0.397   0.196  1.00  0.00           C  
HETATM    5  S1  UNL     1       0.796   1.967   0.735  1.00  0.00           S  
HETATM    6  C3  UNL     1       0.640  -0.514  -0.240  1.00  0.00           C  
HETATM    7  C4  UNL     1      -0.787  -0.256  -0.281  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.810  -1.152  -0.023  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.991  -0.474  -0.181  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.652   0.814  -0.531  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.344   0.887  -0.575  1.00  0.00           O  
HETATM   12  H1  UNL     1       4.163  -1.063  -0.885  1.00  0.00           H  
HETATM   13  H2  UNL     1       0.444   1.923   2.104  1.00  0.00           H  
HETATM   14  H3  UNL     1       1.042  -1.460  -0.566  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.709  -2.190   0.252  1.00  0.00           H  
HETATM   16  H5  UNL     1      -4.015  -0.856  -0.059  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.295   1.659  -0.744  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   12
CONECT    4    5    6    6
CONECT    5   13
CONECT    6    7   14
CONECT    7    8    8   11
CONECT    8    9   15
CONECT    9   10   10   16
CONECT   10   11   17
END
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SMILES for HMDB0248229 (2-Mercapto-3-furan-2-ylpropenoic acid)

OC(=O)C(S)=CC1=CC=CO1
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INCHI for HMDB0248229 (2-Mercapto-3-furan-2-ylpropenoic acid)

InChI=1S/C7H6O3S/c8-7(9)6(11)4-5-2-1-3-10-5/h1-4,11H,(H,8,9)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Mercapto-3-furan-2-ylpropenoateGenerator
a-Mercapto-b-(2-furyl)acrylateHMDB
a-Mercapto-b-(2-furyl)acrylic acidHMDB
alpha-Mercapto-beta-(2-furyl)acrylateHMDB
Α-mercapto-β-(2-furyl)acrylateHMDB
Α-mercapto-β-(2-furyl)acrylic acidHMDB
alpha-Mercapto-beta-(2-furan)acrylic acidHMDB
2-Mercapto-3-furan-2-ylpropenoic acidMeSH
Chemical FormulaC7H6O3S
Average Molecular Weight170.18
Monoisotopic Molecular Weight170.003765227
IUPAC Name3-(furan-2-yl)-2-sulfanylprop-2-enoic acid
Traditional Name3-(furan-2-yl)-2-sulfanylprop-2-enoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C(S)=CC1=CC=CO1
InChI Identifier
InChI=1S/C7H6O3S/c8-7(9)6(11)4-5-2-1-3-10-5/h1-4,11H,(H,8,9)
InChI KeyUTSNNYDOCFFEBQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Thioenol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Alkylthiol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • 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 ID20482541
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound115309
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 ]