metabolite

Showing entry for 3-Methoxy,4-hydroxyphenyllactic acid

Identification

PhytoHub ID
PHUB002764
Name
3-Methoxy,4-hydroxyphenyllactic acid
Systematic Name
3-Methoxy,4-hydroxyphenyllactic acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
212.201
Monoisotopic Mass
212.068473486
Chemical Formula
C10H12O5
IUPAC Name
2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
InChI Key
SVYIZYRTOYHQRE-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H12O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,8,11-12H,4H2,1H3,(H,13,14)
SMILES
COC1=CC(CC(O)C(O)=O)=CC=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.30e+00 g/l
LogS (ALOGPS)
-1.69
LogP (ALOGPS)
1.08
Hydrogen Acceptors
5
Hydrogen Donors
3
Rotatable Bond Count
4
Polar Surface Area
86.99000000000001
Refractivity
51.9029
Polarizability
20.582600339550794
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.8355517102509062
pKa (strongest acidic)
3.372018315408929
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
Phenolic acid metabolites
Sub-class
Phenylpropanoic acids

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-014j-0900000000-286fd6a398d981fb304b2012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-004l-9500000000-e5d908b43c53fa144f042012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-00or-9000000000-9c1d1b75d20954fa5e7f2012-07-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-029b-0930000000-358780a634f9b76c8ffd2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ks-0900000000-a0c9e1c6055d07eff5fb2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abi-4900000000-98f74ecb570f22a3ab2e2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2590000000-950900f4d05879b388132017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01bl-2910000000-04db11413f60bdfdb5602017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dr-5900000000-470f97906aa1018f9b732017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03fr-9480000000-528dd14b88a108965ec92021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05g0-5900000000-4c7476268c7a3c11a1312021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-3930000000-2725f9ff3e03c2076f862021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03ds-0950000000-178e1e266b1f63c6ec8e2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-95be65594bf90008ecaa2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kr-9800000000-46f5d9fc7bb2d38b67662021-09-22View Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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