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Showing metabocard for 3-Chloro-4-methyl-7-hydroxycoumarin (HMDB0247140)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:09:12 UTC
Update Date2021-09-26 22:56:38 UTC
HMDB IDHMDB0247140
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Chloro-4-methyl-7-hydroxycoumarin
Descriptionchlorferron belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. Based on a literature review very few articles have been published on chlorferron. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-chloro-4-methyl-7-hydroxycoumarin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Chloro-4-methyl-7-hydroxycoumarin 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 HMDB0247140 (3-Chloro-4-methyl-7-hydroxycoumarin)

  Mrv1572004221606512D          

 14 15  0  0  0  0            999 V2000
    2.8579    0.8250    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    0.7145   -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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    4.2868   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0247140 (3-Chloro-4-methyl-7-hydroxycoumarin)

HMDB0247140
     RDKit          3D
3-Chloro-4-methyl-7-hydroxycoumarin
 21 22  0  0  0  0  0  0  0  0999 V2000
    2.2994   -1.2887    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339   -0.0489    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878    1.1671    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9113    1.3125    0.4610 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3892    2.2870   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015    3.4006    0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082    2.1835   -0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    1.0493   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9190    0.9794   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119   -0.2135   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9899   -0.2735   -0.6494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887   -1.3721   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -1.3039   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718   -0.1139   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -1.8628    1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653   -1.9325   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109   -1.1015    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698    1.9149   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6604   -0.2323    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4159   -2.3191   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -2.2316    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14  2  1  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  9 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
M  END
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3D SDF for HMDB0247140 (3-Chloro-4-methyl-7-hydroxycoumarin)

  Mrv1572004221606512D          

 14 15  0  0  0  0            999 V2000
    2.8579    0.8250    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    0.7145   -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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    4.2868   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247140

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(Cl)C(=O)OC2=C1C=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H7ClO3/c1-5-7-3-2-6(12)4-8(7)14-10(13)9(5)11/h2-4,12H,1H3

> <INCHI_KEY>
ODZHLDRQCZXQFQ-UHFFFAOYSA-N

> <FORMULA>
C10H7ClO3

> <MOLECULAR_WEIGHT>
210.61

> <EXACT_MASS>
210.0083718

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
19.614534664988298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-chloro-7-hydroxy-4-methyl-2H-chromen-2-one

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.4399745486666666

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.6480987797853395

> <JCHEM_PKA_STRONGEST_BASIC>
-7.219630283002316

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
52.60280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorferone

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0247140 (3-Chloro-4-methyl-7-hydroxycoumarin)

HMDB0247140
     RDKit          3D
3-Chloro-4-methyl-7-hydroxycoumarin
 21 22  0  0  0  0  0  0  0  0999 V2000
    2.2994   -1.2887    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339   -0.0489    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878    1.1671    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9113    1.3125    0.4610 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3892    2.2870   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015    3.4006    0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082    2.1835   -0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    1.0493   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9190    0.9794   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119   -0.2135   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9899   -0.2735   -0.6494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887   -1.3721   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -1.3039   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718   -0.1139   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -1.8628    1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653   -1.9325   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109   -1.1015    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698    1.9149   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6604   -0.2323    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4159   -2.3191   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -2.2316    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14  2  1  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  9 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
M  END
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PDB for HMDB0247140 (3-Chloro-4-methyl-7-hydroxycoumarin)

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       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       8.002  -0.000   0.000  0.00  0.00          Cl+0
HETATM   12  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    3    6                                                       
CONECT    3    2    7                                                       
CONECT    4    6    8                                                       
CONECT    5    1    7    9                                                  
CONECT    6    2    4   12                                                  
CONECT    7    3    5    8                                                  
CONECT    8    4    7   14                                                  
CONECT    9    5   10   11                                                  
CONECT   10    9   13   14                                                  
CONECT   11    9                                                            
CONECT   12    6                                                            
CONECT   13   10                                                            
CONECT   14    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0247140 (3-Chloro-4-methyl-7-hydroxycoumarin)

COMPND    HMDB0247140
HETATM    1  C1  UNL     1       2.299  -1.289   0.409  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.534  -0.049   0.194  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.188   1.167   0.203  1.00  0.00           C  
HETATM    4 CL1  UNL     1       3.911   1.312   0.461  1.00  0.00          CL  
HETATM    5  C4  UNL     1       1.389   2.287  -0.007  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.001   3.401   0.003  1.00  0.00           O  
HETATM    7  O2  UNL     1       0.108   2.184  -0.199  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.553   1.049  -0.215  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.919   0.979  -0.422  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.612  -0.213  -0.439  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.990  -0.273  -0.649  1.00  0.00           O  
HETATM   12  C8  UNL     1      -1.889  -1.372  -0.238  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.526  -1.304  -0.031  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.172  -0.114  -0.013  1.00  0.00           C  
HETATM   15  H1  UNL     1       1.756  -1.863   1.212  1.00  0.00           H  
HETATM   16  H2  UNL     1       2.365  -1.933  -0.485  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.311  -1.102   0.807  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.470   1.915  -0.580  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.660  -0.232   0.114  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.416  -2.319  -0.248  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.001  -2.232   0.122  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3   14
CONECT    3    4    5
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9    9   14
CONECT    9   10   18
CONECT   10   11   12   12
CONECT   11   19
CONECT   12   13   20
CONECT   13   14   14   21
END
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SMILES for HMDB0247140 (3-Chloro-4-methyl-7-hydroxycoumarin)

CC1=C(Cl)C(=O)OC2=C1C=CC(O)=C2
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INCHI for HMDB0247140 (3-Chloro-4-methyl-7-hydroxycoumarin)

InChI=1S/C10H7ClO3/c1-5-7-3-2-6(12)4-8(7)14-10(13)9(5)11/h2-4,12H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Chloro-4-methyl-7-hydroxycoumarinChEBI
3-Chloro-7-hydroxy-4-methyl-2-benzopyroneChEBI
3-Chloro-7-hydroxy-4-methyl-2H-1-benzopyran-2-oneChEBI
7-Hydroxy-4-methyl-3-chlorocoumarinChEBI
ChlorferoneChEBI
ChlorferonMeSH
ChlorferronMeSH
Chemical FormulaC10H7ClO3
Average Molecular Weight210.61
Monoisotopic Molecular Weight210.0083718
IUPAC Name3-chloro-7-hydroxy-4-methyl-2H-chromen-2-one
Traditional Namechlorferone
CAS Registry NumberNot Available
SMILES
CC1=C(Cl)C(=O)OC2=C1C=CC(O)=C2
InChI Identifier
InChI=1S/C10H7ClO3/c1-5-7-3-2-6(12)4-8(7)14-10(13)9(5)11/h2-4,12H,1H3
InChI KeyODZHLDRQCZXQFQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassHydroxycoumarins
Direct Parent7-hydroxycoumarins
Alternative Parents
Substituents
  • 7-hydroxycoumarin
  • Benzopyran
  • 1-benzopyran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Aryl chloride
  • Aryl halide
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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 ID4511129
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID38620
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 ]