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Showing metabocard for Liqcoumarin (HMDB0029518)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:30:54 UTC
Update Date2022-03-07 02:52:11 UTC
HMDB IDHMDB0029518
Secondary Accession Numbers
  • HMDB29518
Metabolite Identification
Common NameLiqcoumarin
DescriptionLiqcoumarin belongs to the class of organic compounds known as hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the coumarin skeleton. Based on a literature review a significant number of articles have been published on Liqcoumarin.
Structure
Data?1582753430
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029518 (Liqcoumarin)


  Mrv0541 02241216332D          

 16 17  0  0  0  0            999 V2000
    0.7009   -1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    2.4747    0.0000 O   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
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029518 (Liqcoumarin)

HMDB0029518
     RDKit          3D
Liqcoumarin
 26 27  0  0  0  0  0  0  0  0999 V2000
   -4.0594    0.1837   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363    0.7990   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7489    1.9013   -0.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931    0.1133   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806   -1.1364    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -1.8672    0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912   -1.3794    0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520   -2.0908    1.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0769   -1.6712    0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735   -2.3856    1.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857   -0.4676    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906    0.2927   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    1.6126   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003   -0.1503    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298    0.5836   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    1.7783   -0.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3003    0.1914    0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8550    0.6987   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414   -0.8584   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017   -1.5020    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870   -2.8321    1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633   -0.0806    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    1.7703   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498    1.6329   -1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339    2.4655   -0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800    2.3984   -1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15  4  1  0
 14  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  5 20  1  0
  6 21  1  0
 11 22  1  0
 13 23  1  0
 13 24  1  0
 13 25  1  0
 16 26  1  0
M  END
Download

3D SDF for HMDB0029518 (Liqcoumarin)


  Mrv0541 02241216332D          

 16 17  0  0  0  0            999 V2000
    0.7009   -1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    2.4747    0.0000 O   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
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029518

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=C(O)C2=C(OC(=O)C=C2C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O4/c1-6-5-10(14)16-9-4-3-8(7(2)13)12(15)11(6)9/h3-5,15H,1-2H3

> <INCHI_KEY>
UMNMVZFOKSPTJN-UHFFFAOYSA-N

> <FORMULA>
C12H10O4

> <MOLECULAR_WEIGHT>
218.2054

> <EXACT_MASS>
218.057908808

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.560016272959665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-acetyl-5-hydroxy-4-methyl-2H-chromen-2-one

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.986836417333333

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.448166560830327

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.222569436211892

> <JCHEM_PKA_STRONGEST_BASIC>
-5.5455868357500995

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
58.2143

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-acetyl-5-hydroxy-4-methylchromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029518 (Liqcoumarin)

HMDB0029518
     RDKit          3D
Liqcoumarin
 26 27  0  0  0  0  0  0  0  0999 V2000
   -4.0594    0.1837   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363    0.7990   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7489    1.9013   -0.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931    0.1133   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806   -1.1364    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -1.8672    0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912   -1.3794    0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520   -2.0908    1.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0769   -1.6712    0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735   -2.3856    1.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857   -0.4676    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906    0.2927   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    1.6126   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003   -0.1503    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298    0.5836   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    1.7783   -0.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3003    0.1914    0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8550    0.6987   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414   -0.8584   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017   -1.5020    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870   -2.8321    1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633   -0.0806    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    1.7703   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498    1.6329   -1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339    2.4655   -0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800    2.3984   -1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15  4  1  0
 14  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  5 20  1  0
  6 21  1  0
 11 22  1  0
 13 23  1  0
 13 24  1  0
 13 25  1  0
 16 26  1  0
M  END
Download

PDB for HMDB0029518 (Liqcoumarin)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       1.308  -2.309   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.078  -1.539   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.078  -0.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.308   0.769   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.308   2.309   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.078   3.079   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.308   2.309   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.308   0.769   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.694  -0.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.694  -1.539   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.308  -2.309   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.308  -3.849   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.694  -4.619   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.694   0.153   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.078  -4.619   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.078   4.619   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    3    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    2   10   12                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12                                                            
CONECT   14    4                                                            
CONECT   15   12                                                            
CONECT   16    6                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0029518 (Liqcoumarin)

COMPND    HMDB0029518
HETATM    1  C1  UNL     1      -4.059   0.184  -0.109  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.736   0.799  -0.413  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.749   1.901  -0.968  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.493   0.113  -0.061  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.581  -1.136   0.570  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.482  -1.867   0.945  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.791  -1.379   0.705  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.852  -2.091   1.070  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.077  -1.671   0.864  1.00  0.00           C  
HETATM   10  O3  UNL     1       4.073  -2.386   1.230  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.286  -0.468   0.256  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.191   0.293  -0.133  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.372   1.613  -0.800  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.900  -0.150   0.084  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.230   0.584  -0.292  1.00  0.00           C  
HETATM   16  O4  UNL     1       0.003   1.778  -0.895  1.00  0.00           O  
HETATM   17  H1  UNL     1      -4.300   0.191   0.954  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.855   0.699  -0.678  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.041  -0.858  -0.534  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.602  -1.502   0.751  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.587  -2.832   1.433  1.00  0.00           H  
HETATM   22  H6  UNL     1       4.263  -0.081   0.065  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.503   1.770  -0.806  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.050   1.633  -1.850  1.00  0.00           H  
HETATM   25  H9  UNL     1       2.034   2.466  -0.176  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.680   2.398  -1.212  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3    4
CONECT    4    5    5   15
CONECT    5    6   20
CONECT    6    7    7   21
CONECT    7    8   14
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   22
CONECT   12   13   14
CONECT   13   23   24   25
CONECT   14   15   15
CONECT   15   16
CONECT   16   26
END
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SMILES for HMDB0029518 (Liqcoumarin)

CC(=O)C1=C(O)C2=C(OC(=O)C=C2C)C=C1
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INCHI for HMDB0029518 (Liqcoumarin)

InChI=1S/C12H10O4/c1-6-5-10(14)16-9-4-3-8(7(2)13)12(15)11(6)9/h3-5,15H,1-2H3
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Synonyms
ValueSource
6-Acetyl-5-hydroxy-4-methylcoumarinHMDB
Chemical FormulaC12H10O4
Average Molecular Weight218.2054
Monoisotopic Molecular Weight218.057908808
IUPAC Name6-acetyl-5-hydroxy-4-methyl-2H-chromen-2-one
Traditional Name6-acetyl-5-hydroxy-4-methylchromen-2-one
CAS Registry Number36695-19-9
SMILES
CC(=O)C1=C(O)C2=C(OC(=O)C=C2C)C=C1
InChI Identifier
InChI=1S/C12H10O4/c1-6-5-10(14)16-9-4-3-8(7(2)13)12(15)11(6)9/h3-5,15H,1-2H3
InChI KeyUMNMVZFOKSPTJN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the coumarin skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassHydroxycoumarins
Direct ParentHydroxycoumarins
Alternative Parents
Substituents
  • Hydroxycoumarin
  • Benzopyran
  • 1-benzopyran
  • Acetophenone
  • Aryl alkyl ketone
  • Aryl ketone
  • 1-hydroxy-4-unsubstituted benzenoid
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous acid
  • Ketone
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point165 - 166 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2434 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.58 g/LALOGPS
logP1.96ALOGPS
logP1.99ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)8.22ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity58.21 m³·mol⁻¹ChemAxon
Polarizability21.56 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+149.09431661259
DarkChem[M-H]-149.90531661259
DeepCCS[M+H]+152.63930932474
DeepCCS[M-H]-150.24330932474
DeepCCS[M-2H]-183.32430932474
DeepCCS[M+Na]+158.55230932474
AllCCS[M+H]+145.832859911
AllCCS[M+H-H2O]+141.632859911
AllCCS[M+NH4]+149.732859911
AllCCS[M+Na]+150.832859911
AllCCS[M-H]-148.132859911
AllCCS[M+Na-2H]-148.032859911
AllCCS[M+HCOO]-148.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
LiqcoumarinCC(=O)C1=C(O)C2=C(OC(=O)C=C2C)C=C12846.1Standard polar33892256
LiqcoumarinCC(=O)C1=C(O)C2=C(OC(=O)C=C2C)C=C12088.6Standard non polar33892256
LiqcoumarinCC(=O)C1=C(O)C2=C(OC(=O)C=C2C)C=C12075.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Liqcoumarin,1TMS,isomer #1CC(=O)C1=CC=C2OC(=O)C=C(C)C2=C1O[Si](C)(C)C2241.4Semi standard non polar33892256
Liqcoumarin,1TBDMS,isomer #1CC(=O)C1=CC=C2OC(=O)C=C(C)C2=C1O[Si](C)(C)C(C)(C)C2478.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Liqcoumarin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ufu-2950000000-0adf4020491ff13d50982017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Liqcoumarin GC-MS (1 TMS) - 70eV, Positivesplash10-00gj-3090000000-ce979716cf3ff168ac532017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Liqcoumarin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Liqcoumarin 10V, Positive-QTOFsplash10-014i-0090000000-4ffe1759e8c180d39a8b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Liqcoumarin 20V, Positive-QTOFsplash10-014i-0190000000-8603871f2b552935b3622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Liqcoumarin 40V, Positive-QTOFsplash10-0udi-5690000000-e4e278109c593b6ca2942016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Liqcoumarin 10V, Negative-QTOFsplash10-014i-0190000000-2849d14cad9ea93017322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Liqcoumarin 20V, Negative-QTOFsplash10-014i-0290000000-040448cc242d1634beb52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Liqcoumarin 40V, Negative-QTOFsplash10-0059-1920000000-4bdde9b16f7b4f2c076b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Liqcoumarin 10V, Positive-QTOFsplash10-014i-0090000000-55cf6f961546fa5b9f242021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Liqcoumarin 20V, Positive-QTOFsplash10-014i-0390000000-4c9a679b4ac6ee3e0d192021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Liqcoumarin 40V, Positive-QTOFsplash10-054x-1900000000-9f188c440ac214b36ed92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Liqcoumarin 10V, Negative-QTOFsplash10-014i-0090000000-66db57e616ee76e4cc3f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Liqcoumarin 20V, Negative-QTOFsplash10-016r-0790000000-19adf9c8bea4cd3dbeba2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Liqcoumarin 40V, Negative-QTOFsplash10-0feb-1910000000-5f3c6e484c98d2391b322021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000654
KNApSAcK IDC00051290
Chemspider ID9553881
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11378967
PDB IDNot Available
ChEBI ID174104
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1810151
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .