3,5-Dihydroxybenzoic acid sulfate
Showing entry for 3,5-Dihydroxybenzoic acid sulfate
Identification
- PhytoHub ID
- PHUB002902
- Name
- 3,5-Dihydroxybenzoic acid sulfate
- Systematic Name
- 3-hydroxy-5-sulfooxybenzoic acid
- Synonyms
- Not Available
- CAS Number
- 2169090-42-8
- Average Mass
- 234.18
- Monoisotopic Mass
- 233.983423707
- Chemical Formula
- C7H6O7S
- IUPAC Name
- Not Available
- InChI Key
- NDZHPENMJGDGPX-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C7H6O7S/c8-5-1-4(7(9)10)2-6(3-5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)
- SMILES
C1=C(C=C(C=C1O)OS(=O)(=O)O)C(=O)O
- Structure
Structure for 3,5-Dihydroxybenzoic acid sulfate
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Metabolite
- Family
- Miscellaneous phytochemical metabolites
- Class
- Alkylresorcinol metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| 3,5-Dihydroxybenzoic acid | Miscellaneous phytochemical metabolites | Alkylresorcinol metabolites | Not Available | Show Food Phytochemical |
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (44.99710422,0.7509908411);(67.98927962,1.003234522);(70.00492882,0.8189722023);(80.96408832,2.210352521);(109.9998429,1.149956236);(110.0362272,1.962675565);(119.9511778,1.078043542);(120.9590024,0.9148026938);(121.0284026,0.7032327043);(136.0154921,1.982529268);(137.0233167,1.522682164);(138.0311413,1.927628837);(154.0260554,8.407899542);(161.9617411,1.106355609);(162.9695657,0.9115612383);(163.9773903,0.7097525561);(172.9903008,1.017732258);(187.9773903,4.65479922);(188.9852149,4.994842405);(189.9566552,1.229990761);(189.9930395,4.932196629);(190.9644798,0.8169347066);(191.9723044,0.9293056194);(205.9879536,1.075234365);(215.9723044,6.516977696);(216.980129,4.674453224);(218.9593939,1.284269962);(231.9672185,2.311210065);(232.9750431,2.011650346);(233.9828677,9.28181815);(234.9859286,0.8332747732) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (137.02332,35.3);(216.98014,53.92);(216.98014,53.92);(216.98014,53.92);(216.98014,53.92);(216.98014,53.92);(216.98014,53.92);(216.98014,53.92);(234.9907,100.0);(234.9907,100.0);(234.9907,100.0);(234.9907,100.0);(234.9907,100.0);(234.9907,100.0);(234.9907,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (111.04406,32.35);(111.04406,32.35);(137.02332,100.0);(155.03389,70.99);(155.03389,70.99);(155.03389,70.99);(216.98014,40.68);(216.98014,40.68);(216.98014,40.68);(216.98014,40.68);(216.98014,40.68);(216.98014,40.68);(216.98014,40.68) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,21.09);(44.99711,7.68);(55.01784,19.38);(67.01784,18.67);(67.01784,18.67);(68.99711,17.04);(68.99711,17.04);(69.03349,9.82);(69.03349,9.82);(69.03349,9.82);(71.01276,7.21);(85.02841,9.44);(85.02841,9.44);(97.02841,8.49);(97.02841,8.49);(97.02841,8.49);(97.02841,8.49);(111.04406,22.44);(111.04406,22.44);(121.02841,22.92);(137.02332,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (232.97615,100.0);(232.97615,100.0);(232.97615,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (188.98632,100.0);(188.98632,100.0);(188.98632,100.0);(188.98632,100.0);(188.98632,100.0);(232.97615,49.18);(232.97615,49.18);(232.97615,49.18) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,65.45);(65.00329,100.0);(109.0295,67.22);(111.00877,39.99);(111.00877,39.99);(120.9601,64.84);(146.97575,30.75);(146.97575,30.75);(153.01933,27.52);(153.01933,27.52);(153.01933,27.52) |
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
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3,5-Dihydroxybenzoic acid | 3,5-Dihydroxybenzoic acid sulfate | human | urine | host metabolism | Not Available | Not Available | Not Available | C7H6O7S | 233.983423707 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|