4-sulfoxy-5-(3’,4’-dihydroxyphenyl)valeric acid
Showing entry for 4-sulfoxy-5-(3’,4’-dihydroxyphenyl)valeric acid
Identification
- PhytoHub ID
- PHUB001991
- Name
- 4-sulfoxy-5-(3’,4’-dihydroxyphenyl)valeric acid
- Systematic Name
- Not Available
- Synonyms
- 4-sulfoxy-5-(3,4-dihydroxyphenyl)valeric acid
- 5-(3-hydroxyphenyl)-4-sulphoxyvaleric acid
- 5-(3,4-dihydroxyphenyl)-4-sulfoxyvaleric acid
- 5-(3'-hydroxyphenyl)-4'-sulphoxyvaleric acid
- 5-(3',4'-dihydroxyphenyl)-4-sulfoxyvaleric acid
- CAS Number
- Not Available
- Average Mass
- 306.29
- Monoisotopic Mass
- 306.040938585
- Chemical Formula
- C11H14O8S
- IUPAC Name
- 5-(3,4-dihydroxyphenyl)-4-(sulfooxy)pentanoic acid
- InChI Key
- NBKHZVHBUVNGQF-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C11H14O8S/c12-9-3-1-7(6-10(9)13)5-8(2-4-11(14)15)19-20(16,17)18/h1,3,6,8,12-13H,2,4-5H2,(H,14,15)(H,16,17,18)
- SMILES
OC(=O)CCC(CC1=CC(O)=C(O)C=C1)OS(O)(=O)=O
- Structure
Structure for 4-sulfoxy-5-(3’,4’-dihydroxyphenyl)valeric acid
Calculated Properties
- Solubility (ALOGPS)
- 1.84e+00 g/l
- LogS (ALOGPS)
- -2.22
- LogP (ALOGPS)
- -0.52
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 7
- Polar Surface Area
- 141.36
- Refractivity
- 66.7917
- Polarizability
- 27.572574708144618
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -6.289148277474
- pKa (strongest acidic)
- -1.935098731027867
- Number of Rings
- 1
- 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
- Flavonoid metabolites
- Sub-class
- Phenylvalerolactones and phenylvaleric acids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Fatty Acyls
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Fatty acids and conjugates
- Direct Parent Name
- Sulfated fatty acids
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Alkyl sulfates", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acids", "Catechols", "Hydrocarbon derivatives", "Hydroxy fatty acids", "Medium-chain fatty acids", "Monocarboxylic acids and derivatives", "Organic oxides", "Sulfuric acid monoesters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alkyl sulfate", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Catechol", "Hydrocarbon derivative", "Hydroxy fatty acid", "Medium-chain fatty acid", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organooxygen compound", "Phenol", "Sulfate-ester", "Sulfated fatty acid", "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 | (73.04679982,4.738023399);(74.05462442,0.7307890353);(75.02606472,2.674849549);(89.04171392,2.285824024);(90.04953852,0.8541660911);(91.05736312,0.7583209094);(96.95900242,0.7965812679);(117.036628,1.41350408);(136.9903008,0.9652084142);(139.00595,0.7986873373);(145.0679264,0.7620624507);(175.0784897,0.6383905379);(195.0835756,1.267348237);(253.0196528,0.6844863128);(255.035302,1.975932557);(267.1230994,2.057422995);(268.130924,0.7805775334);(377.090475,3.894224047);(378.0923519,1.058747847);(405.1217734,2.770475036);(406.1237715,0.8169144123);(421.1166875,0.6947530547);(425.199399,1.491509819);(433.1166875,1.65861843);(441.1943131,1.336662147);(449.1116016,1.834788913);(450.1194262,1.905641777);(451.1272508,1.00038413);(507.1354762,9.641493411);(508.1372853,3.670809247);(509.1347001,2.20672809) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,0.9678638709);(44.99710422,1.282746191);(73.02840262,0.978472797);(80.96408832,1.248669975);(96.95900242,1.842215413);(109.0284026,1.643140509);(121.0284026,2.239248258);(122.9746516,1.131362646);(123.0440518,6.123435342);(124.0518764,1.337519845);(125.059701,1.053264226);(136.9903008,1.628184922);(139.00595,0.9047805861);(153.0546151,1.084858321);(182.9957782,2.442840832);(207.0651784,1.266556821);(208.073003,1.169730899);(209.0808276,1.626883737);(210.0886522,0.9431881398);(225.0757417,1.433330555);(230.9957782,2.568034389);(232.0036028,1.30325594);(233.0114274,3.620488464);(235.0270766,0.9052575402);(245.0114274,1.006095691);(247.0270766,1.238326621);(259.0270766,0.9131773155);(261.0427258,2.139843585);(262.0505504,1.11856874);(288.0298153,1.534461074);(289.0376399,1.323647564) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (27.02292522,0.9678638709);(44.99710422,1.282746191);(73.02840262,0.978472797);(80.96408832,1.248669975);(96.95900242,1.842215413);(109.0284026,1.643140509);(121.0284026,2.239248258);(122.9746516,1.131362646);(123.0440518,6.123435342);(124.0518764,1.337519845);(125.059701,1.053264226);(136.9903008,1.628184922);(139.00595,0.9047805861);(153.0546151,1.084858321);(182.9957782,2.442840832);(207.0651784,1.266556821);(208.073003,1.169730899);(209.0808276,1.626883737);(210.0886522,0.9431881398);(225.0757417,1.433330555);(230.9957782,2.568034389);(232.0036028,1.30325594);(233.0114274,3.620488464);(235.0270766,0.9052575402);(245.0114274,1.006095691);(247.0270766,1.238326621);(259.0270766,0.9131773155);(261.0427258,2.139843585);(262.0505504,1.11856874);(288.0298153,1.534461074);(289.0376399,1.323647564) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (55.01784114,1.095603363);(109.0284058,1.641667617);(123.0440559,3.657607505);(125.0597059,1.012399328);(164.9852207,1.341717988);(182.9957854,1.995730216);(189.0546206,3.562907581);(191.0702706,2.593626695);(193.0859207,1.07151577);(207.0651853,1.724198689);(209.0808353,4.797276996);(261.0427356,4.271722354);(271.0270855,5.673493269);(289.0376502,32.37391853);(307.0482149,13.93688738) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (59.01275576,1.722143078);(61.02840582,0.977974629);(73.02840582,1.326215068);(80.96409131,1.03151323);(83.01275576,2.188065218);(85.02840582,1.650696253);(87.04405588,1.89741603);(95.04914126,1.309656155);(109.0284058,1.700841198);(121.0284058,1.951435522);(123.0440559,5.497909068);(125.0597059,1.946368376);(147.0440559,2.468285773);(149.0597059,3.227299927);(151.075356,1.564101862);(161.0597059,1.591959588);(163.075356,4.465734331);(165.0910061,2.666345354);(179.0702706,1.085727916);(181.0859207,2.866744814);(189.0546206,1.347073894);(191.0702706,3.742340074);(193.0859207,2.222485745);(205.0495352,1.271577578);(207.0651853,1.382115432);(209.0808353,12.25609593);(227.0914,1.402424394);(261.0427356,2.011277178);(271.0270855,1.277230024);(289.0376502,2.715874675);(307.0482149,0.9029405898) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (25.00727645,1.639172888);(27.02292652,4.56264203);(29.03857658,1.451570538);(43.01784114,1.075942613);(49.00727645,1.221819333);(51.02292652,1.572042179);(53.03857658,0.9650517884);(55.01784114,1.374266867);(57.0334912,1.169979738);(59.01275576,1.736810138);(65.03857658,3.155931669);(67.05422664,1.590487519);(68.99710569,10.37114614);(71.01275576,1.105188799);(73.02840582,3.309907763);(81.0334912,1.012374177);(83.01275576,2.116977296);(93.0334912,1.953017252);(95.04914126,2.419283798);(109.0284058,2.484925278);(111.0440559,0.9128259666);(121.0284058,2.185382702);(123.0440559,7.682710229);(125.0597059,1.38520783);(133.0284058,1.065003182);(136.9903061,2.845811186);(147.0440559,1.182913287);(161.0597059,1.72487973);(163.075356,2.157887084);(261.0427356,1.130924444);(271.0270855,0.9377572501) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (73.02950298,1.316410495);(96.96010309,2.12539856);(123.045153,4.217457359);(191.0713678,1.971302487);(205.0506323,1.748329874);(207.0662824,5.175637997);(209.0819325,4.31789057);(225.0768471,2.420124408);(261.0438327,5.791226516);(287.0230973,10.93295401);(305.033662,40.05326941) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00328823,0.8467458967);(59.01385292,3.573970968);(73.02950298,1.256612237);(80.96518847,0.9801742508);(96.96010309,4.234642023);(103.0400677,0.8872964238);(109.029503,1.41282924);(115.0400677,1.439249382);(117.0557177,0.982501245);(123.045153,6.913872326);(163.0764532,1.937835065);(165.0921032,1.141899144);(179.0019679,1.261312696);(179.0713678,2.585436662);(180.9812325,1.340907155);(181.0870179,2.242966624);(182.9968825,0.8374365939);(191.0713678,2.674401627);(197.0125326,1.617983745);(205.0506323,1.237019154);(207.0662824,8.705125419);(209.0819325,2.637472605);(219.0298969,0.9180115531);(221.045547,1.446565457);(223.061197,1.58963975);(225.0768471,9.657641776);(245.0125326,0.8641482482);(259.0281827,0.8369866151);(261.0438327,2.616136372);(287.0230973,5.1731635);(305.033662,6.06449444) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00328823,4.326753989);(44.99820285,1.185498392);(55.0189383,0.6477032523);(59.01385292,15.6501647);(64.97027385,1.121950601);(80.96518847,7.603552134);(82.98083854,1.173722281);(84.9964886,1.737393293);(93.03458836,1.18976609);(96.96010309,4.868965216);(101.0244176,0.9042516077);(105.0345884,1.215501892);(107.0138529,1.023322181);(109.029503,3.019707528);(115.0400677,2.47416577);(117.0557177,1.212350202);(121.029503,3.870929103);(123.045153,10.70980357);(165.0557177,0.6094718595);(179.0019679,0.8323673794);(179.0713678,2.361720078);(181.0870179,2.233475342);(207.0662824,6.074055732);(225.0768471,1.91491841);(259.0281827,1.28805812);(287.0230973,1.019072887) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (96.9601,11.7);(179.07137,7.61);(182.99688,3.95);(261.04383,15.42);(261.04383,15.42);(261.04383,15.42);(261.04383,15.42);(261.04383,15.42);(261.04383,15.42);(287.0231,5.96);(287.0231,5.96);(305.03366,100.0);(305.03366,100.0);(305.03366,100.0);(305.03366,100.0);(305.03366,100.0);(305.03366,100.0);(305.03366,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (96.9601,100.0);(123.04515,4.77);(123.04515,4.77);(123.04515,4.77);(123.04515,4.77);(124.9914,4.07);(134.97575,2.87);(136.9914,8.76);(136.9914,8.76);(139.00705,10.07);(151.00705,16.39);(153.0227,10.96);(233.01253,3.24);(233.01253,3.24);(233.01253,3.24);(233.01253,3.24);(261.04383,5.23);(261.04383,5.23);(261.04383,5.23);(261.04383,5.23);(261.04383,5.23);(261.04383,5.23) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,3.78);(55.01894,7.28);(57.03459,5.97);(67.01894,3.66);(71.01385,9.51);(80.96519,7.77);(93.03459,7.57);(93.03459,7.57);(93.03459,7.57);(96.9601,100.0);(110.97575,4.7);(115.07645,4.44);(115.07645,4.44);(121.0295,25.88);(121.0295,25.88);(121.0295,25.88);(122.97575,5.32);(123.04515,32.69);(123.04515,32.69);(123.04515,32.69);(123.04515,32.69);(124.9914,3.97);(134.97575,20.19);(135.04515,5.77);(136.9914,16.44);(136.9914,16.44);(139.00705,8.86);(146.97575,7.67);(148.9914,13.56);(151.00705,11.33);(151.04007,3.41);(153.0227,3.41);(261.04383,3.47);(261.04383,3.47);(261.04383,3.47);(261.04383,3.47);(261.04383,3.47);(261.04383,3.47) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (93.03349,7.68);(93.03349,7.68);(95.04914,22.24);(95.04914,22.24);(95.04914,22.24);(98.97466,45.86);(105.03349,6.43);(107.04914,16.37);(107.04914,16.37);(121.02841,12.07);(121.02841,12.07);(121.02841,12.07);(121.02841,12.07);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(125.05971,24.12);(125.05971,24.12);(125.05971,24.12);(125.05971,24.12);(125.05971,24.12);(125.05971,24.12);(125.05971,24.12);(205.04954,11.02);(205.04954,11.02);(205.04954,11.02);(205.04954,11.02);(205.04954,11.02);(205.04954,11.02);(205.04954,11.02);(205.04954,11.02);(207.06519,12.99);(207.06519,12.99);(209.08084,37.25);(209.08084,37.25);(209.08084,37.25);(209.08084,37.25);(209.08084,37.25);(209.08084,37.25);(209.08084,37.25);(209.08084,37.25);(209.08084,37.25);(209.08084,37.25);(247.02709,10.07);(247.02709,10.07);(247.02709,10.07);(289.03765,83.39);(289.03765,83.39);(289.03765,83.39);(289.03765,83.39);(289.03765,83.39);(307.04821,97.73);(307.04821,97.73);(307.04821,97.73);(307.04821,97.73);(307.04821,97.73);(307.04821,97.73) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (55.01784,9.96);(80.96409,33.11);(85.02841,20.7);(87.04406,16.51);(95.04914,11.86);(95.04914,11.86);(95.04914,11.86);(97.02841,12.1);(98.97466,45.11);(99.04406,21.83);(99.04406,21.83);(101.05971,10.3);(101.05971,10.3);(107.04914,16.35);(107.04914,16.35);(123.04406,71.28);(123.04406,71.28);(123.04406,71.28);(123.04406,71.28);(123.04406,71.28);(123.04406,71.28);(133.02841,9.21);(135.04406,30.82);(135.04406,30.82);(135.04406,30.82);(137.05971,31.78);(137.05971,31.78);(137.05971,31.78);(139.07536,10.57);(139.07536,10.57);(139.07536,10.57);(147.04406,18.78);(147.04406,18.78);(149.05971,27.95);(151.07536,12.72);(151.07536,12.72);(153.05462,12.33);(155.07027,8.45);(161.05971,16.17);(163.07536,24.97);(167.07027,9.7);(167.07027,9.7);(167.07027,9.7);(179.07027,8.88);(179.07027,8.88);(179.07027,8.88);(181.08592,26.76);(181.08592,26.76);(181.08592,26.76);(191.07027,46.87);(191.07027,46.87);(191.07027,46.87);(193.08592,18.98);(193.08592,18.98);(193.08592,18.98);(207.06519,14.11);(207.06519,14.11);(209.08084,100.0);(209.08084,100.0);(209.08084,100.0);(209.08084,100.0);(209.08084,100.0);(209.08084,100.0);(209.08084,100.0);(209.08084,100.0);(209.08084,100.0);(209.08084,100.0);(279.0533,12.2);(279.0533,12.2) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (55.01784,5.05);(59.04914,4.78);(64.96918,13.64);(65.03858,16.51);(67.05423,15.44);(80.96409,6.39);(85.02841,17.4);(87.04406,14.61);(95.04914,17.07);(95.04914,17.07);(95.04914,17.07);(99.04406,4.95);(99.04406,4.95);(101.05971,4.58);(101.05971,4.58);(107.04914,100.0);(107.04914,100.0);(123.04406,24.2);(123.04406,24.2);(123.04406,24.2);(123.04406,24.2);(123.04406,24.2);(123.04406,24.2);(125.05971,10.51);(125.05971,10.51);(125.05971,10.51);(125.05971,10.51);(125.05971,10.51);(125.05971,10.51);(125.05971,10.51);(129.09101,4.55);(129.09101,4.55);(129.09101,4.55);(129.09101,4.55);(129.09101,4.55);(129.09101,4.55);(129.09101,4.55);(131.01276,5.74);(133.02841,10.63);(135.04406,24.04);(135.04406,24.04);(135.04406,24.04);(137.05971,27.97);(137.05971,27.97);(137.05971,27.97);(139.07536,5.43);(139.07536,5.43);(139.07536,5.43);(145.02841,4.85);(147.04406,9.12);(147.04406,9.12);(159.04406,4.54);(161.05971,22.64);(163.07536,20.47);(187.03897,9.95);(187.03897,9.95);(187.03897,9.95);(189.05462,6.59);(189.05462,6.59);(189.05462,6.59);(193.08592,10.12);(193.08592,10.12);(193.08592,10.12);(205.04954,4.84);(205.04954,4.84);(205.04954,4.84);(205.04954,4.84);(205.04954,4.84);(205.04954,4.84);(205.04954,4.84);(205.04954,4.84);(209.08084,4.62);(209.08084,4.62);(209.08084,4.62);(209.08084,4.62);(209.08084,4.62);(209.08084,4.62);(209.08084,4.62);(209.08084,4.62);(209.08084,4.62);(209.08084,4.62) |
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