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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2012-09-11 17:50:34 UTC

Update Date

2023-02-21 17:22:23 UTC

HMDB ID

HMDB0032572

Secondary Accession Numbers

HMDB32572

Metabolite Identification

Common Name

Methylparaben

Description

Methylparaben, 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

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Hydroxybenzoic acid methyl ester	ChEBI
e 218	ChEBI
e218	ChEBI
FEMA no. 2710	ChEBI
INS no. 218	ChEBI
INS number 218	ChEBI
Maseptol	ChEBI
Metaben	ChEBI
Methaben	ChEBI
Methyl butex	ChEBI
Methyl chemosept	ChEBI
Methyl p-hydroxybenzoate	ChEBI
Methyl paraben	ChEBI
Methyl parahydroxybenzoate	ChEBI
Metoxyde	ChEBI
Moldex	ChEBI
Nipagin	ChEBI
p-Carbomethoxyphenol	ChEBI
p-Hydroxybenzoic acid methyl ester	ChEBI
p-Methoxycarbonylphenol	ChEBI
p-Oxybenzoesauremethylester	ChEBI
Paridol	ChEBI
Preserval	ChEBI
Septos	ChEBI
Solbrol	ChEBI
Tegosept m	ChEBI
4-Hydroxybenzoate methyl ester	Generator
Methyl p-hydroxybenzoic acid	Generator
Methyl parahydroxybenzoic acid	Generator
p-Hydroxybenzoate methyl ester	Generator
Methyl-4-hydroxybenzoate	MeSH
Methylparaben, sodium salt	MeSH
4-(Methoxycarbonyl)phenol	HMDB
Benzoic acid, 4-hydroxy-, methyl ester	HMDB
Benzoic acid, P-hydroxy-, methyl ester	HMDB
Methyl 4-hydroxybenzoate	HMDB
Methyl ester OF P-hydroxybenzoic acid	HMDB
Methyl P-oxybenzoate	HMDB
Methyl parasept	HMDB
Methyl-P-hydroxybenzoate	HMDB
Nipagin m	HMDB
P-Hydroxybenzoic acid, methyl ester	HMDB
P-Hydroxybenzoic methyl ester	HMDB
4-(Carbomethoxy)phenol	HMDB
4-Hydroxymethyl benzoate	HMDB
Methyl 4-(3'-butenyloxy)benzoate	HMDB
Methylparaben	HMDB

Chemical Formula

C₈H₈O₃

Average Molecular Weight

152.1473

Monoisotopic Molecular Weight

152.047344122

IUPAC Name

methyl 4-hydroxybenzoate

Traditional Name

paraben

CAS Registry Number

99-76-3

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 Key

LXCFILQKKLGQFO-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

p-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 Framework

Aromatic homomonocyclic compounds

External Descriptors

paraben (CHEBI:31835 )
4-hydroxybenzoate ester (CHEBI:31835 )

Ontology

Physiological effect

Organoleptic effect

Odor

Odorless

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)
Saliva (PMID: 12097436)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)
Sweat (HMDB: HMDB0032572)
Feces (PMID: 27015276)

Cellular substructure

Extracellular (HMDB: HMDB0032572)
Cytoplasm (HMDB: HMDB0032572)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032572)

Source

Exogenous

Exogenous (HMDB: HMDB0032572)

Food

Food (HMDB: HMDB0032572)

Herb and spice

Spice

Saffron (FooDB: FOOD00063)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Endogenous (HMDB: HMDB0032572)

Plant

Plant (HMDB: HMDB0032572)

Process

Not Available

Role

Industrial application

Antifungal agent (HMDB: HMDB0032572)
Neuroprotective agent (HMDB: HMDB0032572)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0032572)

Antimicrobial food preservative (HMDB: HMDB0032572)

Pharmaceutical industry

Antimicrobial agent (HMDB: HMDB0032572)

Biological role

Plant metabolite (HMDB: HMDB0032572)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	131 °C	Not Available
Boiling Point	275.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	2.5 mg/mL at 25 °C	Not Available
LogP	1.96	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.69 g/L	ALOGPS
logP	2.17	ALOGPS
logP	1.67	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	40.06 m³·mol⁻¹	ChemAxon
Polarizability	15.15 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	134.531	31661259
DarkChem	[M-H]-	131.964	31661259
DeepCCS	[M+H]+	133.637	30932474
DeepCCS	[M-H]-	129.809	30932474
DeepCCS	[M-2H]-	167.379	30932474
DeepCCS	[M+Na]+	142.917	30932474
AllCCS	[M+H]+	132.0	32859911
AllCCS	[M+H-H2O]+	127.5	32859911
AllCCS	[M+NH4]+	136.2	32859911
AllCCS	[M+Na]+	137.4	32859911
AllCCS	[M-H]-	129.9	32859911
AllCCS	[M+Na-2H]-	131.2	32859911
AllCCS	[M+HCOO]-	132.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.89 minutes	32390414
Predicted by Siyang on May 30, 2022	11.389 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.74 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1681.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	361.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	138.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	229.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	200.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	464.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	444.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	96.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	944.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	346.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1089.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	296.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	379.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	455.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	265.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	123.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methylparaben	COC(=O)C1=CC=C(O)C=C1	2050.7	Standard polar	33892256
Methylparaben	COC(=O)C1=CC=C(O)C=C1	1380.8	Standard non polar	33892256
Methylparaben	COC(=O)C1=CC=C(O)C=C1	1480.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methylparaben,1TMS,isomer #1	COC(=O)C1=CC=C(O[Si](C)(C)C)C=C1	1523.5	Semi standard non polar	33892256
Methylparaben,1TBDMS,isomer #1	COC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	1749.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Methylparaben EI-B (Non-derivatized)	splash10-00di-4900000000-5aa5692082b66b714b5d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methylparaben EI-B (Non-derivatized)	splash10-00di-5900000000-f3eccc0d6c2c948bd57b	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methylparaben EI-B (Non-derivatized)	splash10-00di-4900000000-c5ef5603a5b5d1102f5a	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methylparaben EI-B (Non-derivatized)	splash10-00di-4900000000-5aa5692082b66b714b5d	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methylparaben EI-B (Non-derivatized)	splash10-00di-5900000000-f3eccc0d6c2c948bd57b	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methylparaben EI-B (Non-derivatized)	splash10-00di-4900000000-c5ef5603a5b5d1102f5a	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylparaben GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-5900000000-3ed4794b0abcfd130f36	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylparaben GC-MS (1 TMS) - 70eV, Positive	splash10-00di-4920000000-b5bddbd000212b52d3e3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylparaben GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00di-7900000000-42b2fb742e91f0c75f63	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methylparaben 30V, Negative-QTOF	splash10-0udr-0900000000-2e50ec52313e18cddbd0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methylparaben 15V, Negative-QTOF	splash10-0udr-0900000000-10b0539cab1169d8d877	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methylparaben 10V, Negative-QTOF	splash10-0udi-0900000000-18832133304ba4fb9e27	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methylparaben 20V, Negative-QTOF	splash10-0f79-0900000000-0b84609baab26de4dd17	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methylparaben 20V, Positive-QTOF	splash10-00di-0900000000-8dd837e3f62c0c1bb90f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methylparaben 10V, Positive-QTOF	splash10-0udi-0900000000-6e5b508b9a7aa3ae3ea9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methylparaben 30V, Positive-QTOF	splash10-00di-0900000000-a99eaeac5b2d2031b644	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methylparaben 40V, Positive-QTOF	splash10-00di-0900000000-b8bc0a1cc6a62794b7d3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methylparaben 45V, Negative-QTOF	splash10-0f79-1900000000-98d502286eb47c703f64	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methylparaben 60V, Negative-QTOF	splash10-052v-5900000000-f008414f1c229258c408	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methylparaben 90V, Negative-QTOF	splash10-0a4j-9700000000-c0da5ed12872161ea30e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methylparaben 75V, Negative-QTOF	splash10-052e-9800000000-03597a1112a480b91d5e	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylparaben 10V, Positive-QTOF	splash10-0udi-0900000000-e340d9e85783b175426e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylparaben 20V, Positive-QTOF	splash10-0uk9-0900000000-9f98d629ade444f4fbb1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylparaben 40V, Positive-QTOF	splash10-00dl-9500000000-32f5caf98f5ad60ffa16	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylparaben 10V, Negative-QTOF	splash10-0udi-0900000000-781a1ddebbdbcc9b39ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylparaben 20V, Negative-QTOF	splash10-0udi-0900000000-41cbbcb3f2de007616e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylparaben 40V, Negative-QTOF	splash10-014i-7900000000-f51bfe0dca5a352b0e11	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylparaben 10V, Negative-QTOF	splash10-0udl-4900000000-451d57a2406f81d363f2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylparaben 20V, Negative-QTOF	splash10-0f6x-9800000000-453b731412b66bd167b8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylparaben 40V, Negative-QTOF	splash10-0006-9000000000-d769e0c585862a832e3b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylparaben 10V, Positive-QTOF	splash10-0fk9-3900000000-8d3ee021fb805c23c70b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylparaben 20V, Positive-QTOF	splash10-00dl-7900000000-4bf7eb7a4760f26e6a1d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylparaben 40V, Positive-QTOF	splash10-01bc-9300000000-c6070b01c1557c130f49	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Feces
Saliva
Sweat
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	12097436	details
Urine	Detected and Quantified	0.0480 (0.0424-0.0545) umol/mmol creatinine	Adult (>18 years old)	Not Specified	Normal	National Health a...	details
Urine	Detected and Quantified	0.0328 (0.0265-0.0406) umol/mmol creatinine	Children (1-13 years old)	Not Specified	Normal	National Health a...	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details
Sweat	Detected but not Quantified	Not Quantified	Infant (0-1 year old)	Not Specified	screen-positive CF	Adriana Nori...	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
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 ] 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
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

114500 (Colorectal cancer)
219700 (Cystic fibrosis)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010509

KNApSAcK ID

C00030751

Chemspider ID

7176

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Methylparaben

METLIN ID

Not Available

PubChem Compound

7456

PDB ID

MPB

ChEBI ID

31835

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1032731

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Methylparaben (HMDB0032572)

MOL for HMDB0032572 (Methylparaben)

3D MOL for HMDB0032572 (Methylparaben)

3D SDF for HMDB0032572 (Methylparaben)

3D-SDF for HMDB0032572 (Methylparaben)

PDB for HMDB0032572 (Methylparaben)

3D PDB for HMDB0032572 (Methylparaben)

SMILES for HMDB0032572 (Methylparaben)

INCHI for HMDB0032572 (Methylparaben)

Structure for HMDB0032572 (Methylparaben)

3D Structure for HMDB0032572 (Methylparaben)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra