Showing metabocard for 4-methylumbelliferone (MMDBc0033194)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:38:33 UTC
Update Date2022-08-31 22:29:41 UTC
Metabolite IDMMDBc0033194
Metabolite Identification
Common Name4-methylumbelliferone
Description4-methylumbelliferone is a substrate for: Liver carboxylesterase 1, Cocaine esterase, and S-formylglutathione hydrolase.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f12100378d8>

4MU
  Mrv0541 02241213122D          

 13 14  0  0  0  0            999 V2000
   -0.7173   -0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262   -0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    0.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117    0.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028   -0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173    0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462    0.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3 12  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f12100378d8>

HMDB0059622
     RDKit          3D
4-Methylumbelliferone
 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.2486   -1.4823    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472   -0.1960    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043    0.9749    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5859    2.1510   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660    3.2188    0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709    2.1812   -0.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568    1.0883   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471    1.1383   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186   -0.0002   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1163   -0.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9897   -1.2221   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036   -1.2904   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619   -0.1435   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403   -1.8536    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056   -1.3436   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338   -2.2375   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3851    0.9674    0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436    2.1080   -0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625    0.1777    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -2.1060   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -2.2468    0.0014 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
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  8 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f12100378d8>

4MU
  Mrv0541 02241213122D          

 13 14  0  0  0  0            999 V2000
   -0.7173   -0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262   -0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    0.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117    0.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028   -0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173    0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462    0.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3 12  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033194

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3

> <INCHI_KEY>
HSHNITRMYYLLCV-UHFFFAOYSA-N

> <FORMULA>
C10H8O3

> <MOLECULAR_WEIGHT>
176.1687

> <EXACT_MASS>
176.047344122

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.41709365802293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.7791888986666664

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.800072891159978

> <JCHEM_PKA_STRONGEST_BASIC>
-6.950886758662731

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
47.81150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylumbelliferone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f12100378d8>

HMDB0059622
     RDKit          3D
4-Methylumbelliferone
 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.2486   -1.4823    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472   -0.1960    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043    0.9749    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5859    2.1510   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660    3.2188    0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709    2.1812   -0.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568    1.0883   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471    1.1383   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186   -0.0002   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1163   -0.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9897   -1.2221   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036   -1.2904   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619   -0.1435   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403   -1.8536    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056   -1.3436   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338   -2.2375   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3851    0.9674    0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436    2.1080   -0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625    0.1777    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -2.1060   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -2.2468    0.0014 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
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  8 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
M  END
Download

PDB for #<Metabolite:0x00007f12100378d8>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 4MU                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.339  -1.594   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.673  -0.824   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.673   0.716   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.662   0.716   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.662  -0.824   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.329  -1.594   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.996   1.486   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.329   1.486   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.329  -3.134   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.005  -0.824   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.005   0.716   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.339   1.486   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.006   1.486   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2   12   13                                                  
CONECT    4    5    7    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    9   10                                                  
CONECT    7    4                                                            
CONECT    8    4   11                                                       
CONECT    9    6                                                            
CONECT   10    1    6   11                                                  
CONECT   11    8   10   12                                                  
CONECT   12    3   11                                                       
CONECT   13    3                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
Download

3D PDB for #<Metabolite:0x00007f12100378d8>

COMPND    HMDB0059622
HETATM    1  C1  UNL     1      -2.249  -1.482   0.117  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.547  -0.196   0.049  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.304   0.975   0.066  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.586   2.151  -0.001  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.266   3.219   0.014  1.00  0.00           O  
HETATM    6  O2  UNL     1      -0.271   2.181  -0.075  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.457   1.088  -0.091  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.847   1.138  -0.170  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.619  -0.000  -0.188  1.00  0.00           C  
HETATM   10  O3  UNL     1       4.015   0.116  -0.269  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.990  -1.222  -0.126  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.604  -1.290  -0.047  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.162  -0.143  -0.030  1.00  0.00           C  
HETATM   14  H1  UNL     1      -2.240  -1.854   1.167  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.306  -1.344  -0.190  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.834  -2.237  -0.591  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.385   0.967   0.126  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.344   2.108  -0.219  1.00  0.00           H  
HETATM   19  H6  UNL     1       4.563   0.178   0.599  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.597  -2.106  -0.141  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.116  -2.247   0.001  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3   13
CONECT    3    4   17
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8    8   13
CONECT    8    9   18
CONECT    9   10   11   11
CONECT   10   19
CONECT   11   12   20
CONECT   12   13   13   21
END
Download

SMILES for #<Metabolite:0x00007f12100378d8>

CC1=CC(=O)OC2=C1C=CC(O)=C2
Download

INCHI for #<Metabolite:0x00007f12100378d8>

InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
Download
Synonyms
ValueSource
4-Methyl-7-hydroxycoumarinChEBI
4-MUChEBI
7-Hydroxy-4-methyl-2-oxo-2H-1-benzopyranChEBI
7-Hydroxy-4-methyl-2-oxo-3-chromeneChEBI
7-Hydroxy-4-methyl-2H-1-benzopyran-2-oneChEBI
7-Hydroxy-4-methylcoumarinChEBI
beta-MethylumbelliferoneChEBI
HimecromonaChEBI
HymecromoneChEBI
HymecromonumChEBI
ImecromoneChEBI
CantabilineKegg
b-MethylumbelliferoneGenerator
Β-methylumbelliferoneGenerator
4 MethylumbelliferoneHMDB
MethylumbelliferoneHMDB
ResocyanineHMDB
7-Hydroxy-4-methyl-coumarinHMDB
MendiaxonHMDB
7 Hydroxy 4 methyl coumarinHMDB
CholestilHMDB
4-MethylumbelliferoneMeSH
Molecular FormulaC10H8O3
Average Mass176.1687
Monoisotopic Mass176.047344122
IUPAC Name7-hydroxy-4-methyl-2H-chromen-2-one
Traditional Name4-methylumbelliferone
CAS Registry Number90-33-5
SMILES
CC1=CC(=O)OC2=C1C=CC(O)=C2
InChI Identifier
InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
InChI KeyHSHNITRMYYLLCV-UHFFFAOYSA-N