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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:07 UTC

Update Date

2022-03-07 02:53:32 UTC

HMDB ID

HMDB0032989

Secondary Accession Numbers

HMDB32989

Metabolite Identification

Common Name

4-Methylumbelliferyl acetate

Description

4-Methylumbelliferyl acetate, also known as 4-methyl-7-acetyloxy coumarin or 7-acetoxy-4-methylchromen-2-one, 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). 4-Methylumbelliferyl acetate has been detected, but not quantified in, a few different foods, such as fenugreeks (Trigonella foenum-graecum), green vegetables, and herbs and spices. This could make 4-methylumbelliferyl acetate a potential biomarker for the consumption of these foods. 4-Methylumbelliferyl acetate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 4-Methylumbelliferyl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241214482D          

 16 17  0  0  0  0            999 V2000
   -4.6865    6.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9720    6.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575    6.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5431    6.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5431    5.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286    5.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141    5.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141    6.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997    6.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148    6.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293    6.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148    5.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997    5.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997    4.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286    6.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9720    5.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  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  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 15  2  0  0  0  0
  4 15  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032989

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1=CC=C2C(C)=CC(=O)OC2=C1

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

> <INCHI_KEY>
HXVZGASCDAGAPS-UHFFFAOYSA-N

> <FORMULA>
C12H10O4

> <MOLECULAR_WEIGHT>
218.2054

> <EXACT_MASS>
218.057908808

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.95338195692243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-2-oxo-2H-chromen-7-yl acetate

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.6900151946666662

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.734862938872942

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
56.963

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylumbelliferyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

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      -8.748  12.664   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -7.414  11.894   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.081  12.664   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.747  11.894   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.747  10.354   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.413   9.584   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.080  10.354   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.080  11.894   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.746  12.664   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.588  11.894   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.921  12.664   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.588  10.354   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.746   9.584   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.746   8.044   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.413  12.664   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.414  10.354   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    7   14                                                  
CONECT   14   13                                                            
CONECT   15    8    4                                                       
CONECT   16    2                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0032989
HETATM    1  C1  UNL     1       5.080   0.617   0.725  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.626   0.292   0.757  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.181  -0.453   1.674  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.720   0.763  -0.173  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.364   0.465  -0.151  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.487   1.277   0.542  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.858   1.055   0.613  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.369  -0.047  -0.048  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.737  -0.268   0.027  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.635   0.650   0.795  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.213  -1.367  -0.638  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.336  -2.171  -1.326  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.846  -3.173  -1.920  1.00  0.00           O  
HETATM   14  O4  UNL     1      -1.055  -1.916  -1.364  1.00  0.00           O  
HETATM   15  C11 UNL     1      -0.531  -0.884  -0.752  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.832  -0.627  -0.803  1.00  0.00           C  
HETATM   17  H1  UNL     1       5.285   1.251  -0.162  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.394   1.199   1.617  1.00  0.00           H  
HETATM   19  H3  UNL     1       5.709  -0.282   0.694  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.883   2.136   1.058  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.545   1.700   1.162  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.380   0.702   1.858  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.666   0.285   0.666  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.593   1.645   0.282  1.00  0.00           H  
HETATM   25  H9  UNL     1      -4.289  -1.563  -0.594  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.490  -1.287  -1.357  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    6   16
CONECT    6    7   20
CONECT    7    8    8   21
CONECT    8    9   15
CONECT    9   10   11   11
CONECT   10   22   23   24
CONECT   11   12   25
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   16
CONECT   16   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Methyl-7-acetyloxy coumarin	ChEBI
7-(Acetyloxy)-4-methyl-2-benzopyrone	ChEBI
7-(Acetyloxy)-4-methyl-2H-1-benzopyran-2-one	ChEBI
7-Acetoxy-4-methylchromen-2-one	ChEBI
7-Acetoxy-4-methylcoumarin	ChEBI
beta-Methylumbelliferyl acetate	ChEBI
b-Methylumbelliferyl acetate	Generator
b-Methylumbelliferyl acetic acid	Generator
beta-Methylumbelliferyl acetic acid	Generator
Β-methylumbelliferyl acetate	Generator
Β-methylumbelliferyl acetic acid	Generator
4-Methylumbelliferyl acetic acid	Generator
7-Acetoxy-4-methyl-2H-1-benzopyran-2-one	HMDB
4-MUA	MeSH, HMDB
7AMC	MeSH, HMDB

Chemical Formula

C₁₂H₁₀O₄

Average Molecular Weight

218.2054

Monoisotopic Molecular Weight

218.057908808

IUPAC Name

4-methyl-2-oxo-2H-chromen-7-yl acetate

Traditional Name

4-methylumbelliferyl acetate

CAS Registry Number

2747-05-9

SMILES

CC(=O)OC1=CC=C2C(C)=CC(=O)OC2=C1

InChI Identifier

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

InChI Key

HXVZGASCDAGAPS-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).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Benzopyran
1-benzopyran
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Carboxylic acid ester
Lactone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

acetate ester (CHEBI:17763 )
a small molecule (CPD-181 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032989)
Cytoplasm (HMDB: HMDB0032989)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032989)

Source

Exogenous

Food

Food (HMDB: HMDB0032989)

Herb and spice

Herb

Fenugreek (FooDB: FOOD00186)

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0032989)

Not Available

Nutrient (HMDB: HMDB0032989)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	153 - 154 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	355.3 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.24 g/L	ALOGPS
logP	2.03	ALOGPS
logP	1.69	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	56.96 m³·mol⁻¹	ChemAxon
Polarizability	21.95 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	149.73	31661259
DarkChem	[M-H]-	148.237	31661259
DeepCCS	[M+H]+	141.97	30932474
DeepCCS	[M-H]-	139.574	30932474
DeepCCS	[M-2H]-	172.929	30932474
DeepCCS	[M+Na]+	147.918	30932474
AllCCS	[M+H]+	145.6	32859911
AllCCS	[M+H-H2O]+	141.4	32859911
AllCCS	[M+NH4]+	149.5	32859911
AllCCS	[M+Na]+	150.6	32859911
AllCCS	[M-H]-	148.3	32859911
AllCCS	[M+Na-2H]-	148.2	32859911
AllCCS	[M+HCOO]-	148.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Methylumbelliferyl acetate	CC(=O)OC1=CC=C2C(C)=CC(=O)OC2=C1	2763.2	Standard polar	33892256
4-Methylumbelliferyl acetate	CC(=O)OC1=CC=C2C(C)=CC(=O)OC2=C1	1988.5	Standard non polar	33892256
4-Methylumbelliferyl acetate	CC(=O)OC1=CC=C2C(C)=CC(=O)OC2=C1	2005.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 4-Methylumbelliferyl acetate EI-B (Non-derivatized)	splash10-004j-2900000000-f75610fc78ca3d32dd79	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-Methylumbelliferyl acetate EI-B (Non-derivatized)	splash10-004j-2900000000-f75610fc78ca3d32dd79	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methylumbelliferyl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-2900000000-4267e1e77eb9d9dcbee8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methylumbelliferyl acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Methylumbelliferyl acetate DI-ESI-qTof , Positive-QTOF	splash10-004i-0900000000-753934ab52d089698ed4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Methylumbelliferyl acetate 35V, Positive-QTOF	splash10-004i-0900000000-36712d71fef251629738	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Methylumbelliferyl acetate 10V, Positive-QTOF	splash10-016u-0960000000-4f0ef3fdd40ff1b4d6ed	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Methylumbelliferyl acetate 40V, Positive-QTOF	splash10-0203-9800000000-4157ef07ace27bea9130	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Methylumbelliferyl acetate 20V, Positive-QTOF	splash10-002f-0900000000-7ce28a29d8110d31b9fd	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylumbelliferyl acetate 10V, Positive-QTOF	splash10-014i-0490000000-26407206c57311443416	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylumbelliferyl acetate 20V, Positive-QTOF	splash10-00or-0950000000-aa0ca5cf360ec4cf3aa3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylumbelliferyl acetate 40V, Positive-QTOF	splash10-004r-1900000000-29deb7d0d2b2e4012b56	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylumbelliferyl acetate 10V, Negative-QTOF	splash10-016r-0590000000-19694b83396690d43652	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylumbelliferyl acetate 20V, Negative-QTOF	splash10-00or-0940000000-7d7feb1c46dccfdc2c4b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylumbelliferyl acetate 40V, Negative-QTOF	splash10-0059-2900000000-f24d69be162c5bd74aff	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylumbelliferyl acetate 10V, Positive-QTOF	splash10-016r-0490000000-73adff2b07b86e966789	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylumbelliferyl acetate 20V, Positive-QTOF	splash10-004i-0900000000-9f3d78c965db15d8fd1a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylumbelliferyl acetate 40V, Positive-QTOF	splash10-053s-0900000000-fcda56fb2233f5aa43d6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylumbelliferyl acetate 10V, Negative-QTOF	splash10-016r-0890000000-07e7736ea722c16a94e2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylumbelliferyl acetate 20V, Negative-QTOF	splash10-00or-0980000000-d47bc866c3368df46eb5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylumbelliferyl acetate 40V, Negative-QTOF	splash10-001j-0900000000-6b6417c3afe21d20c5a0	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010978

KNApSAcK ID

Not Available

Chemspider ID

359

KEGG Compound ID

C03837

BioCyc ID

CPD-181

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

366

PDB ID

Not Available

ChEBI ID

17763

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1213691

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

4-Methylumbelliferyl acetate + Water → 4-Methylumbelliferone + Acetic acid	details

Enzyme Details

2. Cocaine esterase

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Shows high catalytic efficiency for hydrolysis of cocaine, 4-methylumbelliferyl acetate, heroin and 6-monoacetylmorphine.
Gene Name:: CES2
Uniprot ID:: O00748
Molecular weight:: 68898.39

Reactions

4-Methylumbelliferyl acetate + Water → 4-Methylumbelliferone + Acetic acid	details

Enzyme Details

3. S-formylglutathione hydrolase

General function:: Involved in carboxylesterase activity
Specific function:: Serine hydrolase involved in the detoxification of formaldehyde.
Gene Name:: ESD
Uniprot ID:: P10768
Molecular weight:: 31462.545

Reactions

4-Methylumbelliferyl acetate + Water → 4-Methylumbelliferone + Acetic acid	details

Showing metabocard for 4-Methylumbelliferyl acetate (HMDB0032989)

MOL for HMDB0032989 (4-Methylumbelliferyl acetate)

3D MOL for HMDB0032989 (4-Methylumbelliferyl acetate)

3D SDF for HMDB0032989 (4-Methylumbelliferyl acetate)

3D-SDF for HMDB0032989 (4-Methylumbelliferyl acetate)

PDB for HMDB0032989 (4-Methylumbelliferyl acetate)

3D PDB for HMDB0032989 (4-Methylumbelliferyl acetate)

SMILES for HMDB0032989 (4-Methylumbelliferyl acetate)

INCHI for HMDB0032989 (4-Methylumbelliferyl acetate)

Structure for HMDB0032989 (4-Methylumbelliferyl acetate)

3D Structure for HMDB0032989 (4-Methylumbelliferyl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions