metabolite

Showing entry for Methylvanillate

Identification

PhytoHub ID
PHUB001282
Name
Methylvanillate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
182.175
Monoisotopic Mass
182.057908802
Chemical Formula
C9H10O4
IUPAC Name
methyl 4-hydroxy-3-methoxybenzoate
InChI Key
BVWTXUYLKBHMOX-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3
SMILES
COC(=O)C1=CC(OC)=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.57e+00 g/l
LogS (ALOGPS)
-1.71
LogP (ALOGPS)
2.12
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
3
Polar Surface Area
55.760000000000005
Refractivity
46.527400000000014
Polarizability
18.090554164577163
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.896925778812261
pKa (strongest acidic)
8.99693700044588
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Miscellaneous polyphenol metabolites
Sub-class
Miscellaneous polyphenol metabolites

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Cyanidin 3-O-glucosidePolyphenolsFlavonoidsAnthocyaninsShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzene and substituted derivatives
Super-class
Benzenoids
Sub-class
Benzoic acids and derivatives
Direct Parent Name
M-methoxybenzoic acids and derivatives
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Benzoyl derivatives", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Methyl esters", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds", "p-Hydroxybenzoic acid alkyl esters"]
External Descriptor Annotations
["aromatic ether", "benzoate ester", "phenols"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Benzoate ester", "Benzoyl", "Carboxylic acid derivative", "Carboxylic acid ester", "Ether", "Hydrocarbon derivative", "M-methoxybenzoic acid or derivatives", "Methoxybenzene", "Methoxyphenol", "Methyl ester", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "P-hydroxybenzoic acid alkyl ester", "P-hydroxybenzoic acid ester", "Phenol", "Phenol ether", "Phenoxy compound"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-3900000000-baea5cfe4e199a5ff3bc2017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ue9-0900000000-c2808da990a74bab50382017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-3900000000-baea5cfe4e199a5ff3bc2018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ue9-0900000000-c2808da990a74bab50382018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uk9-0900000000-8058aca97e516d13c2872016-09-22View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0zor-5900000000-a4ed8f03061acdf96ef72021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-9400000000-bc72ccdad3422a05a9842021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-1000-0900000000-ebaae574a4f0209032d02021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-002f-9100000000-ae59e1a1723666bf192b2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0udi-9200000000-5f071ead2181ac329e6a2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0pvi-0900000000-18ac4d71743edfc16d7a2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-4ec70507ab24e73fa6292021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-6b73fb15e83c912383652016-09-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-0900000000-d82161f65e3b085bdacb2016-09-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uk9-2900000000-65592de2b7ae3ee7aa942016-09-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-0252284dd0d745a2e0ae2016-09-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-0da26709ef2caf03994a2016-09-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ks-4900000000-6ec4c48ab5df172a962b2016-09-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-f31118255833f0bedd5a2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aca-0900000000-6c702260f9d096ceb11d2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9200000000-548a6adb75eeb4caefdd2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-98a5dc0bd0bee77718862021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kji-1900000000-708fba6151de4d11d60e2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uk9-9500000000-ccb31762970f385033702021-09-22View Spectrum

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Cyanidin 3-O-glucoside MethylvanillatehumanfecesNot AvailableNot AvailableNot AvailableNot AvailableC9H10O4182.057908802 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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