trans-Resveratrol-3,5-disulfate
Showing entry for trans-Resveratrol-3,5-disulfate
Identification
- PhytoHub ID
- PHUB001486
- Name
- trans-Resveratrol-3,5-disulfate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 388.36
- Monoisotopic Mass
- 387.992274314
- Chemical Formula
- C14H12O9S2
- IUPAC Name
- {3-[(1E)-2-(4-hydroxyphenyl)ethenyl]-5-(sulfooxy)phenyl}oxidanesulfonic acid
- InChI Key
- AUJFEUYHBMJMOQ-OWOJBTEDSA-N
- InChI Identifier
InChI=1S/C14H12O9S2/c15-12-5-3-10(4-6-12)1-2-11-7-13(22-24(16,17)18)9-14(8-11)23-25(19,20)21/h1-9,15H,(H,16,17,18)(H,19,20,21)/b2-1+
- SMILES
OC1=CC=C(\C=C\C2=CC(OS(O)(=O)=O)=CC(OS(O)(=O)=O)=C2)C=C1
- Structure
Structure for trans-Resveratrol-3,5-disulfate
Calculated Properties
- Solubility (ALOGPS)
- 7.62e-02 g/l
- LogS (ALOGPS)
- -3.71
- LogP (ALOGPS)
- -0.84
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 6
- Polar Surface Area
- 147.42999999999998
- Refractivity
- 87.43909999999998
- Polarizability
- 35.47244500952185
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -6.450100899206635
- pKa (strongest acidic)
- -2.740966089508562
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Stilbene metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Resveratrol (trans-) | Polyphenols | Stilbenes | Not Available | Show Food Phytochemical |
| Piceid (trans-) | Polyphenols | Stilbenes | Not Available | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Stilbenes
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Not Available
- Direct Parent Name
- Stilbenes
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Hydrocarbon derivatives", "Organic oxides", "Organooxygen compounds", "Phenoxy compounds", "Phenylsulfates", "Styrenes", "Sulfuric acid monoesters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Arylsulfate", "Benzenoid", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organooxygen compound", "Phenol", "Phenoxy compound", "Phenylsulfate", "Stilbene", "Styrene", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (80.96408832,1.573789329);(94.04131312,1.012509225);(105.0334885,1.271306024);(106.0413131,1.206137363);(107.0491377,1.18970924);(157.0647869,1.380721272);(225.0546151,0.8483187125);(227.0702643,3.079814223);(228.0780889,1.060205908);(261.9930395,1.408320003);(263.0008641,1.127378613);(264.0086887,1.606870055);(266.0243379,1.301853592);(268.0399871,0.8402895868);(278.0243379,1.256422814);(279.0321625,1.028516186);(282.9576764,1.324460788);(289.0165133,1.050352394);(290.0243379,0.8854794103);(291.0321625,0.9815483791);(292.0399871,1.201937529);(304.0036028,1.17160518);(305.0114274,1.786800405);(306.019252,1.761335872);(307.0270766,4.337567077);(308.0349012,4.669308661);(358.9889748,1.231897615);(369.9811502,0.890728523);(370.9889748,1.671287743);(372.9682397,1.206658047);(387.9917135,4.006771584) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (59.03115062,1.664496767);(71.03115062,0.8609471639);(73.04679982,9.838156827);(74.04796012,0.8418140524);(75.02606472,1.970112167);(75.06244902,0.741466309);(80.96408832,0.8869445698);(178.0808369,0.8120804545);(179.0886615,0.7440901305);(229.1043107,0.6914531283);(334.0325633,0.7043350022);(336.0482125,0.803625399);(338.0638617,0.6510734956);(358.9889748,2.477808596);(365.0509512,4.553350718);(366.0534251,1.103868037);(376.0431266,0.7187582318);(377.0509512,1.295632385);(378.0587758,0.8799396462);(379.0666004,3.59996606);(380.0691176,0.9141170289);(380.074425,1.775982524);(386.9838889,2.169437532);(387.9917135,2.914054831);(388.9995381,1.105601802);(443.9999389,0.8722805793);(445.0077635,6.841750984);(446.0101483,1.720341967);(447.0062599,1.162128162);(459.0234127,0.7007195095);(460.0312373,1.315837) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (80.96408832,1.573789329);(94.04131312,1.012509225);(105.0334885,1.271306024);(106.0413131,1.206137363);(107.0491377,1.18970924);(157.0647869,1.380721272);(225.0546151,0.8483187125);(227.0702643,3.079814223);(228.0780889,1.060205908);(261.9930395,1.408320003);(263.0008641,1.127378613);(264.0086887,1.606870055);(266.0243379,1.301853592);(268.0399871,0.8402895868);(278.0243379,1.256422814);(279.0321625,1.028516186);(282.9576764,1.324460788);(289.0165133,1.050352394);(290.0243379,0.8854794103);(291.0321625,0.9815483791);(292.0399871,1.201937529);(304.0036028,1.17160518);(305.0114274,1.786800405);(306.019252,1.761335872);(307.0270766,4.337567077);(308.0349012,4.669308661);(358.9889748,1.231897615);(369.9811502,0.890728523);(370.9889748,1.671287743);(372.9682397,1.206658047);(387.9917135,4.006771584) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (105.0334912,7.103962269);(107.0491413,3.365041689);(282.9576856,3.314461787);(289.0165208,2.621037604);(291.0321709,5.288312025);(370.9889857,10.14588307);(388.9995504,48.75909774) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (80.96409131,3.187627015);(105.0334912,12.49485463);(107.0491413,4.039469906);(117.0334912,1.028267492);(119.0491413,3.000949662);(203.0008707,1.140515022);(211.075356,3.590332166);(215.0008707,0.8882059419);(227.0702706,3.892310977);(229.0859207,1.570864023);(282.9576856,2.658813978);(291.0321709,15.65355964);(294.9576856,1.21729199);(305.0114354,0.9866226639);(307.0270855,0.9358004747);(309.0427356,6.814613133);(352.978421,1.090007096);(370.9889857,7.895623825);(372.9682503,1.063331557);(388.9995504,7.126637127) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02292652,1.723008718);(65.03857658,2.043751994);(75.02292652,2.136539803);(77.03857658,5.151697754);(79.05422664,2.263576478);(89.03857658,1.001451698);(105.0334912,8.415628405);(107.0491413,2.66758776);(117.0334912,1.756778606);(119.0491413,1.305583907);(129.0698767,1.633423141);(141.0334912,2.75987385);(143.0491413,3.030985912);(145.0647913,1.031779598);(157.0647913,2.768398007);(159.0804414,1.317790489);(169.0647913,1.278230637);(172.9903061,2.212206934);(181.0647913,2.944149128);(183.0804414,2.25926669);(187.0059561,1.759231599);(193.0647913,1.271621987);(196.9903061,1.517631901);(203.0008707,0.9797553692);(259.0059561,1.287781667);(275.0372563,1.534127869);(279.0321709,1.054666374);(282.9576856,2.417874459);(291.0321709,1.351723159);(342.9576856,1.089406242);(372.9682503,1.249059786) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (96.96010309,1.449523668);(289.017618,1.928756538);(291.033268,1.362846785);(307.0281827,5.195385605);(368.9744328,3.439030603);(386.9849975,81.35254545) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (96.96010309,2.378838876);(185.0608031,2.368836565);(209.0608031,3.234602834);(225.0557177,7.404366246);(227.0713678,3.721048074);(289.017618,7.327582749);(305.0125326,4.000716419);(307.0281827,30.25755724);(386.9849975,20.41133754) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (64.97027385,2.565516461);(80.96518847,20.92808902);(82.98083854,2.175689371);(96.96010309,2.005592111);(105.0345884,2.440206963);(209.0608031,3.100462212);(225.0557177,15.5302223);(227.0713678,9.324711981);(279.033268,4.872193245);(289.017618,10.8797751);(307.0281827,7.484231956) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (291.03217,18.54);(291.03217,18.54);(291.03217,18.54);(291.03217,18.54);(291.03217,18.54);(307.02709,16.99);(307.02709,16.99);(307.02709,16.99);(307.02709,16.99);(307.02709,16.99);(307.02709,16.99);(309.04274,73.03);(309.04274,73.03);(309.04274,73.03);(309.04274,73.03);(309.04274,73.03);(309.04274,73.03);(309.04274,73.03);(309.04274,73.03);(309.04274,73.03);(388.99955,100.0);(388.99955,100.0);(388.99955,100.0);(388.99955,100.0);(388.99955,100.0);(388.99955,100.0);(388.99955,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (225.05462,23.28);(227.07027,100.0);(229.08592,43.11);(291.03217,52.39);(291.03217,52.39);(291.03217,52.39);(291.03217,52.39);(291.03217,52.39);(309.04274,14.43);(309.04274,14.43);(309.04274,14.43);(309.04274,14.43);(309.04274,14.43);(309.04274,14.43);(309.04274,14.43);(309.04274,14.43);(309.04274,14.43) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (64.96918,12.56);(77.03858,9.21);(79.05423,9.27);(79.05423,9.27);(80.96409,12.11);(103.05423,19.11);(104.96409,9.17);(119.04914,9.38);(119.04914,9.38);(119.04914,9.38);(129.06988,11.04);(141.03349,12.28);(141.03349,12.28);(145.06479,10.83);(145.06479,10.83);(157.06479,16.94);(157.06479,16.94);(157.06479,16.94);(167.04914,12.28);(183.04406,18.51);(183.04406,18.51);(185.05971,13.23);(185.05971,13.23);(187.07536,12.32);(187.07536,12.32);(193.06479,16.84);(195.08044,11.29);(199.07536,11.95);(209.05971,76.55);(211.07536,49.07);(213.09101,9.07);(225.05462,12.23);(227.07027,40.83);(229.08592,24.77);(265.01652,10.04);(265.01652,10.04);(265.01652,10.04);(267.03217,13.6);(267.03217,13.6);(267.03217,13.6);(279.03217,46.21);(279.03217,46.21);(289.01652,15.31);(289.01652,15.31);(289.01652,15.31);(289.01652,15.31);(291.03217,100.0);(291.03217,100.0);(291.03217,100.0);(291.03217,100.0);(291.03217,100.0);(307.02709,9.89);(307.02709,9.89);(307.02709,9.89);(307.02709,9.89);(307.02709,9.89);(307.02709,9.89) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (386.985,100.0);(386.985,100.0);(386.985,100.0);(386.985,100.0);(386.985,100.0);(386.985,100.0);(386.985,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (80.96519,4.54);(96.9601,7.68);(307.02818,6.07);(307.02818,6.07);(307.02818,6.07);(307.02818,6.07);(307.02818,6.07);(307.02818,6.07);(332.97443,5.62);(356.93805,4.51);(386.985,100.0);(386.985,100.0);(386.985,100.0);(386.985,100.0);(386.985,100.0);(386.985,100.0);(386.985,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (80.96519,49.34);(96.9601,100.0);(119.05024,12.39);(120.9601,11.46);(143.05024,90.25);(146.97575,6.13);(146.97575,6.13);(212.98632,5.23);(306.95878,19.24);(307.02818,9.33);(307.02818,9.33);(307.02818,9.33);(307.02818,9.33);(307.02818,9.33);(307.02818,9.33);(330.95878,13.01) |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Resveratrol (trans-) | trans-Resveratrol-3,5-disulfate | rat | feces, plasma, urine | host metabolism | Not Available | Not Available | Not Available | C14H12O9S2 | 387.992274314 | Publications | |||
| Piceid (trans-) | trans-Resveratrol-3,5-disulfate | human | plasma, urine | host metabolism | 8h-12h | 0.5-2µmol/L | Not Available | C14H12O9S2 | 387.992274314 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|