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Showing metabocard for 7-Ethoxycoumarin (HMDB0247248)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:15:27 UTC
Update Date2022-09-22 17:45:01 UTC
HMDB IDHMDB0247248
Secondary Accession NumbersNone
Metabolite Identification
Common Name7-Ethoxycoumarin
Description7-Ethoxycoumarin, also known as ethylumbelliferone or herniarin, belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Based on a literature review very few articles have been published on 7-Ethoxycoumarin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-ethoxycoumarin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-Ethoxycoumarin 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 HMDB0247248 (7-Ethoxycoumarin)

  Mrv1533004171500422D          

 14 15  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   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
    0.7145   -1.2375    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
    2.1434   -0.4125    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
    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   -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
    2.1434   -1.2375    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
  1  2  1  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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 14  1  0  0  0  0
M  END
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3D MOL for HMDB0247248 (7-Ethoxycoumarin)

HMDB0247248
     RDKit          3D
7-Ethoxycoumarin
 24 25  0  0  0  0  0  0  0  0999 V2000
    4.3685    0.3099   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905    0.4957   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003   -0.7423   -0.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.7339    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822   -1.9045    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2910   -1.9014    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565   -0.7012    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250   -0.6232    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007    0.6208    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1501    1.7753    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7310    2.9008    0.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8533    1.6558    0.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464    0.4946    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1296    0.4519    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    0.7579   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726    0.8384    0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728   -0.7527   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702    1.1215    0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354    1.0392   -1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036   -2.8491    0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875   -2.8044    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9134   -1.5374    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9767    0.6751    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534    1.4132    0.0020 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14  4  1  0
 13  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
 14 24  1  0
M  END
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3D SDF for HMDB0247248 (7-Ethoxycoumarin)

  Mrv1533004171500422D          

 14 15  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   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
    0.7145   -1.2375    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
    2.1434   -0.4125    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
    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   -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
    2.1434   -1.2375    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
  1  2  1  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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247248

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=CC=C2C=CC(=O)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O3/c1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9/h3-7H,2H2,1H3

> <INCHI_KEY>
LIFAQMGORKPVDH-UHFFFAOYSA-N

> <FORMULA>
C11H10O3

> <MOLECULAR_WEIGHT>
190.198

> <EXACT_MASS>
190.062994182

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.637092573476934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-ethoxy-2H-chromen-2-one

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
1.9824963043333326

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.844812094091501

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
52.760400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-ethoxycoumarin

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0247248 (7-Ethoxycoumarin)

HMDB0247248
     RDKit          3D
7-Ethoxycoumarin
 24 25  0  0  0  0  0  0  0  0999 V2000
    4.3685    0.3099   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905    0.4957   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003   -0.7423   -0.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.7339    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822   -1.9045    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2910   -1.9014    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565   -0.7012    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250   -0.6232    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007    0.6208    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1501    1.7753    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7310    2.9008    0.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8533    1.6558    0.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464    0.4946    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1296    0.4519    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    0.7579   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726    0.8384    0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728   -0.7527   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702    1.1215    0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354    1.0392   -1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036   -2.8491    0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875   -2.8044    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9134   -1.5374    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9767    0.6751    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534    1.4132    0.0020 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14  4  1  0
 13  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
 14 24  1  0
M  END
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PDB for HMDB0247248 (7-Ethoxycoumarin)

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   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       5.335   0.000   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  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    7   14                                                  
CONECT   14   13    4                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0247248 (7-Ethoxycoumarin)

COMPND    HMDB0247248
HETATM    1  C1  UNL     1       4.368   0.310  -0.227  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.891   0.496  -0.134  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.200  -0.742  -0.082  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.818  -0.734   0.006  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.082  -1.904   0.061  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.291  -1.901   0.148  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.957  -0.701   0.183  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.325  -0.623   0.269  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.901   0.621   0.297  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.150   1.775   0.242  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.731   2.901   0.271  1.00  0.00           O  
HETATM   12  O3  UNL     1      -1.853   1.656   0.160  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.246   0.495   0.129  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.130   0.452   0.042  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.735   0.758  -1.167  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.873   0.838   0.617  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.673  -0.753  -0.114  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.670   1.121   0.762  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.535   1.039  -1.032  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.604  -2.849   0.034  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.887  -2.804   0.193  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.913  -1.537   0.313  1.00  0.00           H  
HETATM   23  H9  UNL     1      -4.977   0.675   0.365  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.653   1.413   0.002  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4
CONECT    4    5    5   14
CONECT    5    6   20
CONECT    6    7    7   21
CONECT    7    8   13
CONECT    8    9    9   22
CONECT    9   10   23
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   14
CONECT   14   24
END
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SMILES for HMDB0247248 (7-Ethoxycoumarin)

CCOC1=CC=C2C=CC(=O)OC2=C1
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INCHI for HMDB0247248 (7-Ethoxycoumarin)

InChI=1S/C11H10O3/c1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9/h3-7H,2H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
7-Ethoxy-2H-1-benzopyran-2-oneChEBI
EthylumbelliferoneChEBI
HerniarinChEBI
Chemical FormulaC11H10O3
Average Molecular Weight190.198
Monoisotopic Molecular Weight190.062994182
IUPAC Name7-ethoxy-2H-chromen-2-one
Traditional Name7-ethoxycoumarin
CAS Registry NumberNot Available
SMILES
CCOC1=CC=C2C=CC(=O)OC2=C1
InChI Identifier
InChI=1S/C11H10O3/c1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9/h3-7H,2H2,1H3
InChI KeyLIFAQMGORKPVDH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassNot Available
Direct ParentCoumarins and derivatives
Alternative Parents
Substituents
  • Coumarin
  • Benzopyran
  • 1-benzopyran
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Lactone
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
UrineDetected 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 ID32841
KEGG Compound IDC11052
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound35703
PDB IDNot Available
ChEBI ID28184
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1213871
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 ]