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Showing metabocard for Chromocarb (HMDB0250209)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:11:27 UTC
Update Date2021-09-26 23:01:32 UTC
HMDB IDHMDB0250209
Secondary Accession NumbersNone
Metabolite Identification
Common NameChromocarb
Description4-oxo-4H-chromene-2-carboxylic acid belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. 4-oxo-4H-chromene-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Chromocarb is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chromocarb 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 HMDB0250209 (Chromocarb)

  Mrv1572004221605002D          

 14 15  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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   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
  6  3  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
 12 10  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0250209 (Chromocarb)

HMDB0250209
     RDKit          3D
Chromocarb
 20 21  0  0  0  0  0  0  0  0999 V2000
    3.4770   -1.7045    0.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626   -0.5125    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942    0.3891   -0.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629   -0.1078    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    1.2020   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0955    1.6154   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923    2.8149   -0.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520    0.6406   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974    0.9751   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968   -0.0400    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214   -1.3397    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3769   -1.6664    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637   -0.6619    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267   -0.9862    0.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523    0.0476   -0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767    1.9583   -0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    1.9992   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677    0.1901    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4418   -2.1237    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650   -2.6896    0.6733 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
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  4  1  0
 13  8  1  0
  3 15  1  0
  5 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
M  END
Download

3D SDF for HMDB0250209 (Chromocarb)

  Mrv1572004221605002D          

 14 15  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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   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
  6  3  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
 12 10  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250209

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC(=O)C2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H6O4/c11-7-5-9(10(12)13)14-8-4-2-1-3-6(7)8/h1-5H,(H,12,13)

> <INCHI_KEY>
RVMGXWBCQGAWBR-UHFFFAOYSA-N

> <FORMULA>
C10H6O4

> <MOLECULAR_WEIGHT>
190.154

> <EXACT_MASS>
190.026608673

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
17.61241417945698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-oxo-4H-chromene-2-carboxylic acid

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.297107058333333

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.642985188218134

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.251626674142796

> <JCHEM_PKA_STRONGEST_BASIC>
-5.551151719046359

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
48.59340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chromone-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0250209 (Chromocarb)

HMDB0250209
     RDKit          3D
Chromocarb
 20 21  0  0  0  0  0  0  0  0999 V2000
    3.4770   -1.7045    0.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626   -0.5125    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942    0.3891   -0.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629   -0.1078    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    1.2020   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0955    1.6154   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923    2.8149   -0.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520    0.6406   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974    0.9751   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968   -0.0400    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214   -1.3397    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3769   -1.6664    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637   -0.6619    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267   -0.9862    0.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523    0.0476   -0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767    1.9583   -0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    1.9992   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677    0.1901    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4418   -2.1237    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650   -2.6896    0.6733 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
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  4  1  0
 13  8  1  0
  3 15  1  0
  5 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
M  END
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PDB for HMDB0250209 (Chromocarb)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    6                                                       
CONECT    4    2    8                                                       
CONECT    5    7    9                                                       
CONECT    6    3    7    8                                                  
CONECT    7    5    6   11                                                  
CONECT    8    4    6   14                                                  
CONECT    9    5   10   14                                                  
CONECT   10    9   12   13                                                  
CONECT   11    7                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0250209 (Chromocarb)

COMPND    HMDB0250209
HETATM    1  O1  UNL     1       3.477  -1.704   0.316  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.163  -0.512   0.070  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.194   0.389  -0.157  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.763  -0.108   0.027  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.427   1.202  -0.244  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.096   1.615  -0.290  1.00  0.00           C  
HETATM    7  O3  UNL     1      -0.192   2.815  -0.539  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.852   0.641  -0.050  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.197   0.975  -0.079  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.097  -0.040   0.168  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.721  -1.340   0.436  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.377  -1.666   0.463  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.464  -0.662   0.218  1.00  0.00           C  
HETATM   14  O4  UNL     1       0.827  -0.986   0.246  1.00  0.00           O  
HETATM   15  H1  UNL     1       4.952   0.048  -0.764  1.00  0.00           H  
HETATM   16  H2  UNL     1       2.177   1.958  -0.431  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.500   1.999  -0.290  1.00  0.00           H  
HETATM   18  H4  UNL     1      -4.168   0.190   0.153  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.442  -2.124   0.627  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.065  -2.690   0.673  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   15
CONECT    4    5    5   14
CONECT    5    6   16
CONECT    6    7    7    8
CONECT    8    9    9   13
CONECT    9   10   17
CONECT   10   11   11   18
CONECT   11   12   19
CONECT   12   13   13   20
CONECT   13   14
END
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SMILES for HMDB0250209 (Chromocarb)

OC(=O)C1=CC(=O)C2=CC=CC=C2O1
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INCHI for HMDB0250209 (Chromocarb)

InChI=1S/C10H6O4/c11-7-5-9(10(12)13)14-8-4-2-1-3-6(7)8/h1-5H,(H,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-oxo-4H-Chromene-2-carboxylateGenerator
4-oxo-4H-1-Benzopyran-2-carboxylic acidMeSH
Chromone-2-carboxylic acidMeSH
Chemical FormulaC10H6O4
Average Molecular Weight190.154
Monoisotopic Molecular Weight190.026608673
IUPAC Name4-oxo-4H-chromene-2-carboxylic acid
Traditional Namechromone-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC(=O)C2=CC=CC=C2O1
InChI Identifier
InChI=1S/C10H6O4/c11-7-5-9(10(12)13)14-8-4-2-1-3-6(7)8/h1-5H,(H,12,13)
InChI KeyRVMGXWBCQGAWBR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentChromones
Alternative Parents
Substituents
  • Chromone
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2741
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 ]