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Showing metabocard for Chelidonic acid (HMDB0249899)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 06:48:46 UTC
Update Date2021-09-26 23:01:02 UTC
HMDB IDHMDB0249899
Secondary Accession NumbersNone
Metabolite Identification
Common NameChelidonic acid
DescriptionChelidonic acid, also known as chelidonate, belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. Chelidonic acid has been detected, but not quantified in, corns (Zea mays). This could make chelidonic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Chelidonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Chelidonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chelidonic 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 HMDB0249899 (Chelidonic acid)

  Mrv0541 05041405172D          

 13 13  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  2  0  0  0  0
  9  6  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
M  END
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3D MOL for HMDB0249899 (Chelidonic acid)

HMDB0249899
     RDKit          3D
Chelidonic acid
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.1645    2.4258   -0.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2467    1.3561   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180    0.9982    0.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998    0.4707    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333   -0.7155    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301   -1.5362    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2007   -2.6331    1.3778 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321   -1.1344    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811    0.0791   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359    0.4555   -1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508    1.5589   -1.7747 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504   -0.3613   -1.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170    0.8347   -0.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111    1.3179    1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -0.9991    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218   -1.7468    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958   -0.3705   -0.3196 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  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13  4  1  0
  3 14  1  0
  5 15  1  0
  8 16  1  0
 12 17  1  0
M  END
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3D SDF for HMDB0249899 (Chelidonic acid)

  Mrv0541 05041405172D          

 13 13  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  2  0  0  0  0
  9  6  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249899

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC(=O)C=C(O1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)

> <INCHI_KEY>
PBAYDYUZOSNJGU-UHFFFAOYSA-N

> <FORMULA>
C7H4O6

> <MOLECULAR_WEIGHT>
184.1031

> <EXACT_MASS>
184.00078786

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
14.95073595629734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-oxo-4H-pyran-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
-0.15356744466666672

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.799906193961226

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8497182846208147

> <JCHEM_PKA_STRONGEST_BASIC>
-5.634759080796606

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
40.5461

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
compound XI*

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0249899 (Chelidonic acid)

HMDB0249899
     RDKit          3D
Chelidonic acid
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.1645    2.4258   -0.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2467    1.3561   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180    0.9982    0.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998    0.4707    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333   -0.7155    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301   -1.5362    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2007   -2.6331    1.3778 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321   -1.1344    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811    0.0791   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359    0.4555   -1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508    1.5589   -1.7747 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504   -0.3613   -1.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170    0.8347   -0.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111    1.3179    1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -0.9991    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218   -1.7468    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958   -0.3705   -0.3196 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  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13  4  1  0
  3 14  1  0
  5 15  1  0
  8 16  1  0
 12 17  1  0
M  END
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PDB for HMDB0249899 (Chelidonic acid)

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  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    3    5                                                       
CONECT    3    1    2    8                                                  
CONECT    4    1    6   13                                                  
CONECT    5    2    7   13                                                  
CONECT    6    4    9   10                                                  
CONECT    7    5   11   12                                                  
CONECT    8    3                                                            
CONECT    9    6                                                            
CONECT   10    6                                                            
CONECT   11    7                                                            
CONECT   12    7                                                            
CONECT   13    4    5                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0249899 (Chelidonic acid)

COMPND    HMDB0249899
HETATM    1  O1  UNL     1      -2.165   2.426  -0.684  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.247   1.356  -0.077  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.418   0.998   0.522  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.100   0.471   0.007  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.233  -0.716   0.696  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.130  -1.536   0.759  1.00  0.00           C  
HETATM    7  O3  UNL     1      -0.201  -2.633   1.378  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.032  -1.134   0.140  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.081   0.079  -0.534  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.336   0.456  -1.172  1.00  0.00           C  
HETATM   11  O4  UNL     1       2.351   1.559  -1.775  1.00  0.00           O  
HETATM   12  O5  UNL     1       3.450  -0.361  -1.114  1.00  0.00           O  
HETATM   13  O6  UNL     1       0.017   0.835  -0.576  1.00  0.00           O  
HETATM   14  H1  UNL     1      -3.611   1.318   1.454  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.181  -0.999   1.177  1.00  0.00           H  
HETATM   16  H3  UNL     1       1.922  -1.747   0.164  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.096  -0.370  -0.320  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   14
CONECT    4    5    5   13
CONECT    5    6   15
CONECT    6    7    7    8
CONECT    8    9    9   16
CONECT    9   10   13
CONECT   10   11   11   12
CONECT   12   17
END
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SMILES for HMDB0249899 (Chelidonic acid)

OC(=O)C1=CC(=O)C=C(O1)C(O)=O
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INCHI for HMDB0249899 (Chelidonic acid)

InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-oxo-4H-Pyran-2,6-dicarboxylic acidKegg
4-oxo-4H-Pyran-2,6-dicarboxylateGenerator
ChelidonateGenerator
Chemical FormulaC7H4O6
Average Molecular Weight184.1031
Monoisotopic Molecular Weight184.00078786
IUPAC Name4-oxo-4H-pyran-2,6-dicarboxylic acid
Traditional Namecompound XI*
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC(=O)C=C(O1)C(O)=O
InChI Identifier
InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)
InChI KeyPBAYDYUZOSNJGU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrans
Sub ClassPyranones and derivatives
Direct ParentPyranones and derivatives
Alternative Parents
Substituents
  • Pyranone
  • Dicarboxylic acid or derivatives
  • Heteroaromatic compound
  • Cyclic ketone
  • Oxacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
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 IDFDB007656
KNApSAcK IDC00001304
Chemspider ID7153
KEGG Compound IDC08476
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkChelidonic acid
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1228051
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 ]