Showing entry for test

Identification

PhytoHub ID
PHUB002087
Name
test
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
184.147
Monoisotopic Mass
184.037173358
Chemical Formula
C8H8O5
IUPAC Name
methyl 3,4,5-trihydroxybenzoate
InChI Key
FBSFWRHWHYMIOG-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3
SMILES
COC(=O)C1=CC(O)=C(O)C(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.11e+00 g/l
LogS (ALOGPS)
-1.65
LogP (ALOGPS)
1.01
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
2
Polar Surface Area
86.99
Refractivity
44.025999999999996
Polarizability
16.98876383133308
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.548864242832057
pKa (strongest acidic)
8.112571274152007
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0006-9700000000-11744c62170a98354cbc2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-00di-1900000000-d6261b21dc9a9fd566b92021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-401d71dbf57a34ddc2352016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f79-0900000000-51202d68563eee1bdab22016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fvj-5900000000-b7c5629192d45e0d9cb12016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-90389cc7f792df061dc32016-08-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-50a11e1df989b937ae232016-08-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uk9-5900000000-59e6084d7e7bb182a1a72016-08-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-fc79f14d18e4e34433ab2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fc0-1900000000-16bd999e2e402d7a09122021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-067l-9300000000-e54d0ca66a63d30da4f12021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-366cfe98e3457a4b68f32021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-1900000000-5526e088c3d9034b92352021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gds-9300000000-b3fffc0f1194e7adbb932021-10-12View Spectrum

Food Sources

No food source information available

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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