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Showing metabocard for Methylparaben (HMDB0032572)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 17:50:34 UTC
Update Date2023-02-21 17:22:23 UTC
HMDB IDHMDB0032572
Secondary Accession Numbers
  • HMDB32572
Metabolite Identification
Common NameMethylparaben
DescriptionMethylparaben, also known as methyl 4-hydroxybenzoate or p-carbomethoxyphenol, belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group. Methylparaben is an antimicrobial agent, preservative, and flavouring agent. methylparaben has been detected, but not quantified, in a few different foods, such as alcoholic beverages, saffrons, and fruits (particularly blueberries). It is also a constituent of cloudberry, yellow passion fruit, white wine, botrytized wine, and Bourbon vanilla. Methylparaben is the most frequently used antimicrobial preservative in cosmetics.
Structure
Data?1677000143
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032572 (Methylparaben)


  Mrv1652311141917252D          

 11 11  0  0  0  0            999 V2000
    9.6973   -4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4116   -5.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1263   -4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1263   -4.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4116   -3.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973   -4.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9828   -5.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8407   -3.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5552   -4.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2695   -3.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8407   -2.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
Download

3D MOL for HMDB0032572 (Methylparaben)

HMDB0032572
     RDKit          3D
Methylparaben
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.6298    0.6320    0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588    0.3093    0.7626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755    0.4737   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734    0.9441   -1.3940 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    0.1241   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225   -0.3969    0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596   -0.7365    0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -0.5724   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0099   -0.9202   -0.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683   -0.0530   -1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191    0.2950   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317    1.7150    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    0.0050    1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0924    0.3448   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052   -0.5308    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253   -1.1481    1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4154   -1.2943    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411    0.1050   -2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358    0.7041   -2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
M  END
Download

3D SDF for HMDB0032572 (Methylparaben)


  Mrv1652311141917252D          

 11 11  0  0  0  0            999 V2000
    9.6973   -4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4116   -5.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1263   -4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1263   -4.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4116   -3.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973   -4.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9828   -5.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8407   -3.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5552   -4.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2695   -3.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8407   -2.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032572

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3

> <INCHI_KEY>
LXCFILQKKLGQFO-UHFFFAOYSA-N

> <FORMULA>
C8H8O3

> <MOLECULAR_WEIGHT>
152.1473

> <EXACT_MASS>
152.047344122

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.146895116351764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4-hydroxybenzoate

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
1.6731574583333335

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.50311531147631

> <JCHEM_PKA_STRONGEST_BASIC>
-6.0642205225851145

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
40.0642

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paraben

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032572 (Methylparaben)

HMDB0032572
     RDKit          3D
Methylparaben
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.6298    0.6320    0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588    0.3093    0.7626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755    0.4737   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734    0.9441   -1.3940 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    0.1241   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225   -0.3969    0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596   -0.7365    0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -0.5724   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0099   -0.9202   -0.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683   -0.0530   -1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191    0.2950   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317    1.7150    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    0.0050    1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0924    0.3448   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052   -0.5308    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253   -1.1481    1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4154   -1.2943    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411    0.1050   -2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358    0.7041   -2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
M  END
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PDB for HMDB0032572 (Methylparaben)

HEADER    PROTEIN                                 14-NOV-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-NOV-19         0                                  
HETATM    1  C   UNK     0      18.102  -9.132   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.435  -9.902   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.769  -9.132   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.769  -7.592   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.435  -6.822   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.102  -7.592   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      16.768  -9.902   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      22.103  -6.822   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      23.436  -7.592   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      24.770  -6.822   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      22.103  -5.282   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    1                                                            
CONECT    8    4    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0032572 (Methylparaben)

COMPND    HMDB0032572
HETATM    1  C1  UNL     1       3.630   0.632   0.835  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.259   0.309   0.763  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.476   0.474  -0.343  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.973   0.944  -1.394  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.062   0.124  -0.366  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.522  -0.397   0.773  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.860  -0.737   0.779  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.666  -0.572  -0.343  1.00  0.00           C  
HETATM    9  O3  UNL     1      -4.010  -0.920  -0.318  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.068  -0.053  -1.467  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.719   0.295  -1.489  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.732   1.715   1.040  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.135   0.005   1.602  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.092   0.345  -0.138  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.105  -0.531   1.665  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.325  -1.148   1.676  1.00  0.00           H  
HETATM   17  H6  UNL     1      -4.415  -1.294   0.511  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.641   0.105  -2.390  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.236   0.704  -2.365  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   11
CONECT    6    7   15
CONECT    7    8    8   16
CONECT    8    9   10
CONECT    9   17
CONECT   10   11   11   18
CONECT   11   19
END
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SMILES for HMDB0032572 (Methylparaben)

COC(=O)C1=CC=C(O)C=C1
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INCHI for HMDB0032572 (Methylparaben)

InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Hydroxybenzoic acid methyl esterChEBI
e 218ChEBI
e218ChEBI
FEMA no. 2710ChEBI
INS no. 218ChEBI
INS number 218ChEBI
MaseptolChEBI
MetabenChEBI
MethabenChEBI
Methyl butexChEBI
Methyl chemoseptChEBI
Methyl p-hydroxybenzoateChEBI
Methyl parabenChEBI
Methyl parahydroxybenzoateChEBI
MetoxydeChEBI
MoldexChEBI
NipaginChEBI
p-CarbomethoxyphenolChEBI
p-Hydroxybenzoic acid methyl esterChEBI
p-MethoxycarbonylphenolChEBI
p-OxybenzoesauremethylesterChEBI
ParidolChEBI
PreservalChEBI
SeptosChEBI
SolbrolChEBI
Tegosept mChEBI
4-Hydroxybenzoate methyl esterGenerator
Methyl p-hydroxybenzoic acidGenerator
Methyl parahydroxybenzoic acidGenerator
p-Hydroxybenzoate methyl esterGenerator
Methyl-4-hydroxybenzoateMeSH
Methylparaben, sodium saltMeSH
4-(Methoxycarbonyl)phenolHMDB
Benzoic acid, 4-hydroxy-, methyl esterHMDB
Benzoic acid, P-hydroxy-, methyl esterHMDB
Methyl 4-hydroxybenzoateHMDB
Methyl ester OF P-hydroxybenzoic acidHMDB
Methyl P-oxybenzoateHMDB
Methyl paraseptHMDB
Methyl-P-hydroxybenzoateHMDB
Nipagin mHMDB
P-Hydroxybenzoic acid, methyl esterHMDB
P-Hydroxybenzoic methyl esterHMDB
4-(Carbomethoxy)phenolHMDB
4-Hydroxymethyl benzoateHMDB
Methyl 4-(3'-butenyloxy)benzoateHMDB
MethylparabenHMDB
Chemical FormulaC8H8O3
Average Molecular Weight152.1473
Monoisotopic Molecular Weight152.047344122
IUPAC Namemethyl 4-hydroxybenzoate
Traditional Nameparaben
CAS Registry Number99-76-3
SMILES
COC(=O)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3
InChI KeyLXCFILQKKLGQFO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct Parentp-Hydroxybenzoic acid alkyl esters
Alternative Parents
Substituents
  • P-hydroxybenzoic acid alkyl ester
  • Benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Methyl ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point131 °CNot Available
Boiling Point275.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2.5 mg/mL at 25 °CNot Available
LogP1.96Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.69 g/LALOGPS
logP2.17ALOGPS
logP1.67ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)8.5ChemAxon
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.06 m³·mol⁻¹ChemAxon
Polarizability15.15 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+134.53131661259
DarkChem[M-H]-131.96431661259
DeepCCS[M+H]+133.63730932474
DeepCCS[M-H]-129.80930932474
DeepCCS[M-2H]-167.37930932474
DeepCCS[M+Na]+142.91730932474
AllCCS[M+H]+132.032859911
AllCCS[M+H-H2O]+127.532859911
AllCCS[M+NH4]+136.232859911
AllCCS[M+Na]+137.432859911
AllCCS[M-H]-129.932859911
AllCCS[M+Na-2H]-131.232859911
AllCCS[M+HCOO]-132.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MethylparabenCOC(=O)C1=CC=C(O)C=C12050.7Standard polar33892256
MethylparabenCOC(=O)C1=CC=C(O)C=C11380.8Standard non polar33892256
MethylparabenCOC(=O)C1=CC=C(O)C=C11480.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Methylparaben,1TMS,isomer #1COC(=O)C1=CC=C(O[Si](C)(C)C)C=C11523.5Semi standard non polar33892256
Methylparaben,1TBDMS,isomer #1COC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C11749.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Methylparaben EI-B (Non-derivatized)splash10-00di-4900000000-5aa5692082b66b714b5d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methylparaben EI-B (Non-derivatized)splash10-00di-5900000000-f3eccc0d6c2c948bd57b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methylparaben EI-B (Non-derivatized)splash10-00di-4900000000-c5ef5603a5b5d1102f5a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methylparaben EI-B (Non-derivatized)splash10-00di-4900000000-5aa5692082b66b714b5d2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methylparaben EI-B (Non-derivatized)splash10-00di-5900000000-f3eccc0d6c2c948bd57b2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methylparaben EI-B (Non-derivatized)splash10-00di-4900000000-c5ef5603a5b5d1102f5a2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methylparaben GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-5900000000-3ed4794b0abcfd130f362017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methylparaben GC-MS (1 TMS) - 70eV, Positivesplash10-00di-4920000000-b5bddbd000212b52d3e32017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methylparaben GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-00di-7900000000-42b2fb742e91f0c75f632014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylparaben 30V, Negative-QTOFsplash10-0udr-0900000000-2e50ec52313e18cddbd02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylparaben 15V, Negative-QTOFsplash10-0udr-0900000000-10b0539cab1169d8d8772021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylparaben 10V, Negative-QTOFsplash10-0udi-0900000000-18832133304ba4fb9e272021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylparaben 20V, Negative-QTOFsplash10-0f79-0900000000-0b84609baab26de4dd172021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylparaben 20V, Positive-QTOFsplash10-00di-0900000000-8dd837e3f62c0c1bb90f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylparaben 10V, Positive-QTOFsplash10-0udi-0900000000-6e5b508b9a7aa3ae3ea92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylparaben 30V, Positive-QTOFsplash10-00di-0900000000-a99eaeac5b2d2031b6442021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylparaben 40V, Positive-QTOFsplash10-00di-0900000000-b8bc0a1cc6a62794b7d32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylparaben 45V, Negative-QTOFsplash10-0f79-1900000000-98d502286eb47c703f642021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylparaben 60V, Negative-QTOFsplash10-052v-5900000000-f008414f1c229258c4082021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylparaben 90V, Negative-QTOFsplash10-0a4j-9700000000-c0da5ed12872161ea30e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylparaben 75V, Negative-QTOFsplash10-052e-9800000000-03597a1112a480b91d5e2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylparaben 10V, Positive-QTOFsplash10-0udi-0900000000-e340d9e85783b175426e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylparaben 20V, Positive-QTOFsplash10-0uk9-0900000000-9f98d629ade444f4fbb12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylparaben 40V, Positive-QTOFsplash10-00dl-9500000000-32f5caf98f5ad60ffa162016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylparaben 10V, Negative-QTOFsplash10-0udi-0900000000-781a1ddebbdbcc9b39ad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylparaben 20V, Negative-QTOFsplash10-0udi-0900000000-41cbbcb3f2de007616e92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylparaben 40V, Negative-QTOFsplash10-014i-7900000000-f51bfe0dca5a352b0e112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylparaben 10V, Negative-QTOFsplash10-0udl-4900000000-451d57a2406f81d363f22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylparaben 20V, Negative-QTOFsplash10-0f6x-9800000000-453b731412b66bd167b82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylparaben 40V, Negative-QTOFsplash10-0006-9000000000-d769e0c585862a832e3b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylparaben 10V, Positive-QTOFsplash10-0fk9-3900000000-8d3ee021fb805c23c70b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylparaben 20V, Positive-QTOFsplash10-00dl-7900000000-4bf7eb7a4760f26e6a1d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylparaben 40V, Positive-QTOFsplash10-01bc-9300000000-c6070b01c1557c130f492021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Feces
  • Saliva
  • Sweat
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.0480 (0.0424-0.0545) umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal
    • National Health a...
 details
UrineDetected and Quantified0.0328 (0.0265-0.0406) umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal
    • National Health a...
 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
SweatDetected but not QuantifiedNot QuantifiedInfant (0-1 year old)Not Specifiedscreen-positive CF details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
  2. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Cystic fibrosis
  1. Adriana Nori de Macedo. Robust capillary electrophoresis methods for biomarker discovery and routine measurements in clinical and epidemiological applications. March 2017 [Link]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010509
KNApSAcK IDC00030751
Chemspider ID7176
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethylparaben
METLIN IDNot Available
PubChem Compound7456
PDB IDMPB
ChEBI ID31835
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1032731
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Gupta S, Kaisheva E: Development of a multidose formulation for a humanized monoclonal antibody using experimental design techniques. AAPS PharmSci. 2003;5(2):E8. [PubMed:12866935 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .