5-(3'-methoxyphenyl)-γ-valerolactone-4'-sulfate
Showing entry for 5-(3'-methoxyphenyl)-γ-valerolactone-4'-sulfate
Identification
- PhytoHub ID
- PHUB001996
- Name
- 5-(3'-methoxyphenyl)-γ-valerolactone-4'-sulfate
- Systematic Name
- Not Available
- Synonyms
- 5-(3-methoxyphenyl)-γ-valerolactone-4-sulfate
- 5-(3',4'-dihydroxyphenyl)-γ-valerolactone-3'-methoxy-4'-sulfate
- 5-(4'-hydroxy-3'-methoxyphenyl)-γ-valerolactone-4'-sulfate
- CAS Number
- Not Available
- Average Mass
- 302.3
- Monoisotopic Mass
- 302.046023965
- Chemical Formula
- C12H14O7S
- IUPAC Name
- {2-methoxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid
- InChI Key
- FYRRHCSCZYSADR-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C12H14O7S/c1-17-11-7-8(6-9-3-5-12(13)18-9)2-4-10(11)19-20(14,15)16/h2,4,7,9H,3,5-6H2,1H3,(H,14,15,16)
- SMILES
COC1=CC(CC2CCC(=O)O2)=CC=C1OS(O)(=O)=O
- Structure
Structure for 5-(3'-methoxyphenyl)-γ-valerolactone-4'-sulfate
Calculated Properties
- Solubility (ALOGPS)
- 2.14e-01 g/l
- LogS (ALOGPS)
- -3.15
- LogP (ALOGPS)
- -0.44
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 5
- Polar Surface Area
- 99.13000000000001
- Refractivity
- 67.7818
- Polarizability
- 27.938765524235084
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.915055610837539
- pKa (strongest acidic)
- -2.0779261468112624
- 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
- Flavonoid metabolites
- Sub-class
- Phenylvalerolactones and phenylvaleric acids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organic sulfuric acids and derivatives
- Super-class
- Organic acids and derivatives
- Sub-class
- Arylsulfates
- Direct Parent Name
- Phenylsulfates
- Alternative Parent Names
- ["Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboxylic acid esters", "Gamma butyrolactones", "Hydrocarbon derivatives", "Methoxybenzenes", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Sulfuric acid monoesters", "Tetrahydrofurans"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alkyl aryl ether", "Anisole", "Aromatic heteromonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Ether", "Gamma butyrolactone", "Hydrocarbon derivative", "Lactone", "Methoxybenzene", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol ether", "Phenoxy compound", "Phenylsulfate", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester", "Tetrahydrofuran"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,1.277872712);(28.03074982,2.338005662);(41.00219012,0.995460763);(41.03857442,1.725725763);(42.01001472,2.06182492);(56.02566392,0.9416200983);(57.03348852,1.229846431);(85.02840262,1.771071756);(123.0440518,0.877038166);(137.059701,2.537845394);(149.059701,1.390605222);(165.0546151,1.92773345);(177.0909994,1.905136198);(203.0008641,1.334209093);(204.0086887,1.159044166);(216.0086887,0.9466364769);(217.0165133,1.79436983);(218.0243379,1.071326582);(221.0808276,1.004876337);(222.0886522,1.589921214);(229.0165133,1.563955958);(230.0243379,1.704686967);(243.0321625,2.14317122);(245.0114274,1.2413599);(246.019252,2.151452393);(257.0478117,0.9444995086);(258.0556363,2.164476911);(259.0270766,0.9810847119);(260.0349012,0.9078858103);(274.0505504,1.804782729);(287.0219907,1.37773024) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (27.02292522,1.277872712);(28.03074982,2.338005662);(41.00219012,0.995460763);(41.03857442,1.725725763);(42.01001472,2.06182492);(56.02566392,0.9416200983);(57.03348852,1.229846431);(85.02840262,1.771071756);(123.0440518,0.877038166);(137.059701,2.537845394);(149.059701,1.390605222);(165.0546151,1.92773345);(177.0909994,1.905136198);(203.0008641,1.334209093);(204.0086887,1.159044166);(216.0086887,0.9466364769);(217.0165133,1.79436983);(218.0243379,1.071326582);(221.0808276,1.004876337);(222.0886522,1.589921214);(229.0165133,1.563955958);(230.0243379,1.704686967);(243.0321625,2.14317122);(245.0114274,1.2413599);(246.019252,2.151452393);(257.0478117,0.9444995086);(258.0556363,2.164476911);(259.0270766,0.9810847119);(260.0349012,0.9078858103);(274.0505504,1.804782729);(287.0219907,1.37773024) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (85.02840582,1.344738709);(193.0859207,1.185530066);(203.0008707,2.413597911);(203.0702706,1.141118545);(205.0859207,1.906393473);(217.0165208,2.087163378);(225.0216062,1.431173008);(241.0165208,2.872132716);(243.0321709,10.10973342);(257.0478209,2.423138921);(259.063471,2.293024669);(285.0427356,11.52457247);(303.0533002,40.28919725) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (39.02292652,0.7988053362);(41.03857658,1.117580374);(80.96409131,3.133938737);(85.02840582,4.553690382);(99.04405588,1.34164889);(123.0440559,1.984728066);(137.0597059,1.515944109);(145.0647913,1.15225719);(151.075356,2.110152479);(161.0597059,2.994589087);(179.1066561,0.9562741325);(195.1015708,0.7998512954);(203.0008707,2.048734029);(205.0859207,2.937422165);(211.0059561,1.93856726);(215.0372563,2.008443718);(217.0165208,1.926483983);(219.0651853,0.7973062135);(223.0964854,5.258378145);(225.0216062,3.279474363);(227.0008707,2.691047056);(229.0165208,2.243911109);(241.0165208,3.488547185);(243.0321709,2.242391414);(255.0321709,2.017063793);(257.0478209,1.278571839);(259.063471,1.208259007);(267.0321709,2.45197959);(275.0583856,1.185776968);(285.0427356,6.5304487);(303.0533002,4.9912774) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02292652,2.710782605);(41.03857658,4.171129994);(49.00727645,3.167386336);(51.02292652,4.674629188);(53.00219107,1.884523794);(53.03857658,1.101505965);(55.01784114,0.9285504284);(57.0334912,0.9538341467);(63.02292652,1.245356735);(65.03857658,1.803540743);(77.03857658,1.387190329);(80.96409131,1.222843288);(85.02840582,4.431437149);(89.03857658,1.533457715);(91.05422664,1.974155473);(93.0334912,2.318854776);(95.04914126,0.8171974246);(105.0334912,0.8264031154);(107.0491413,4.459178648);(121.0647913,2.197441322);(123.0440559,1.049079241);(133.0647913,1.283481583);(135.0440559,1.170631389);(137.0597059,0.9766477653);(145.0647913,1.672819997);(147.0804414,1.60443139);(149.0597059,0.9121242845);(161.0597059,0.8701388645);(203.0008707,3.056160916);(213.0216062,0.820916838);(217.0165208,3.925341679) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (99.04515304,1.673045974);(203.0019679,1.567051524);(221.0819325,3.402133551);(257.0489181,14.61005658);(283.0281827,2.96999554);(301.0387473,57.9746021) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00328823,1.000931724);(55.0553238,1.135468289);(80.96518847,1.261634721);(96.96010309,2.053358267);(97.02950298,1.673287396);(99.04515304,4.760805101);(147.045153,0.9917102302);(175.0764532,1.568551544);(177.0921032,6.382668679);(179.0713678,0.8917536732);(189.0557177,2.169381288);(191.0713678,1.65392601);(203.0019679,1.252741331);(203.0713678,2.749978898);(205.0506323,8.461159006);(217.0506323,2.009751639);(219.0662824,2.749057996);(221.0819325,15.20754189);(255.033268,1.259640481);(257.0489181,6.557512317);(283.0281827,2.518280197);(285.0074472,2.626013545);(301.0387473,9.904713978) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (25.00837361,0.9202698762);(41.00328823,37.11399565);(43.0189383,3.623529053);(45.03458836,1.073042958);(49.00837361,0.7332377682);(51.02402368,1.633731705);(55.0189383,2.240024342);(80.96518847,8.149687881);(82.98083854,1.461399012);(84.9964886,1.25063635);(96.96010309,1.804914751);(173.0608031,1.225395022);(175.0764532,1.512040296);(177.0921032,7.432692682);(203.0019679,1.355567239);(205.0506323,2.800823099);(211.0070533,1.266825504);(213.0227033,1.194681831);(227.0383534,0.9024166619);(241.017618,1.145271962);(255.033268,1.485026656) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (217.01762,6.24);(217.01762,6.24);(242.99688,5.38);(242.99688,5.38);(242.99688,5.38);(257.04892,12.42);(257.04892,12.42);(257.04892,12.42);(283.02818,7.26);(283.02818,7.26);(283.02818,7.26);(283.02818,7.26);(283.02818,7.26);(301.03875,100.0);(301.03875,100.0);(301.03875,100.0);(301.03875,100.0);(301.03875,100.0);(301.03875,100.0);(301.03875,100.0);(301.03875,100.0);(301.03875,100.0);(301.03875,100.0);(301.03875,100.0);(301.03875,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (41.00329,5.38);(59.01385,13.76);(81.03459,7.82);(81.03459,7.82);(85.0295,11.98);(85.0295,11.98);(85.0295,11.98);(85.0295,11.98);(85.0295,11.98);(96.9601,100.0);(99.04515,5.08);(99.04515,5.08);(99.04515,5.08);(99.04515,5.08);(217.01762,13.72);(217.01762,13.72);(227.00197,16.35);(227.00197,16.35);(227.00197,16.35);(229.01762,78.85);(229.01762,78.85);(229.01762,78.85);(229.01762,78.85);(231.03327,35.92);(242.99688,7.9);(242.99688,7.9);(242.99688,7.9);(271.02818,5.6);(271.02818,5.6);(273.04383,11.57);(299.0231,66.16);(299.0231,66.16);(299.0231,66.16);(299.0231,66.16);(299.0231,66.16);(299.0231,66.16);(299.0231,66.16);(299.0231,66.16);(299.0231,66.16);(301.03875,28.29);(301.03875,28.29);(301.03875,28.29);(301.03875,28.29);(301.03875,28.29);(301.03875,28.29);(301.03875,28.29);(301.03875,28.29);(301.03875,28.29);(301.03875,28.29);(301.03875,28.29);(301.03875,28.29) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,11.62);(55.01894,3.64);(55.01894,3.64);(80.96519,4.59);(96.9601,100.0);(123.04515,11.15);(146.97575,3.54);(146.97575,3.54);(177.05572,4.36);(177.05572,4.36);(181.08702,3.44);(229.01762,6.07);(229.01762,6.07);(229.01762,6.07);(229.01762,6.07);(271.02818,3.5);(271.02818,3.5);(299.0231,48.22);(299.0231,48.22);(299.0231,48.22);(299.0231,48.22);(299.0231,48.22);(299.0231,48.22);(299.0231,48.22);(299.0231,48.22);(299.0231,48.22) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (135.04406,9.71);(135.04406,9.71);(137.05971,40.74);(137.05971,40.74);(137.05971,40.74);(217.01652,39.57);(217.01652,39.57);(219.03217,7.28);(219.03217,7.28);(243.03217,7.16);(257.04782,10.44);(257.04782,10.44);(257.04782,10.44);(257.04782,10.44);(285.04274,43.13);(285.04274,43.13);(285.04274,43.13);(285.04274,43.13);(285.04274,43.13);(285.04274,43.13);(285.04274,43.13);(285.04274,43.13);(285.04274,43.13);(285.04274,43.13);(285.04274,43.13);(303.0533,100.0);(303.0533,100.0);(303.0533,100.0);(303.0533,100.0);(303.0533,100.0);(303.0533,100.0);(303.0533,100.0);(303.0533,100.0);(303.0533,100.0);(303.0533,100.0);(303.0533,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (85.02841,5.42);(85.02841,5.42);(99.04406,5.89);(99.04406,5.89);(99.04406,5.89);(107.04914,5.21);(107.04914,5.21);(123.04406,5.83);(135.04406,18.93);(135.04406,18.93);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(139.07536,5.64);(139.07536,5.64);(147.08044,4.53);(147.08044,4.53);(151.07536,5.06);(151.07536,5.06);(151.07536,5.06);(161.09609,7.9);(163.07536,5.37);(163.07536,5.37);(163.07536,5.37);(177.09101,6.48);(179.10666,4.81);(191.07027,39.77);(191.07027,39.77);(191.07027,39.77);(195.10157,4.13);(195.10157,4.13);(195.10157,4.13);(205.08592,12.01);(205.08592,12.01);(205.08592,12.01);(205.08592,12.01);(205.08592,12.01);(205.08592,12.01);(205.08592,12.01);(205.08592,12.01);(217.01652,14.24);(217.01652,14.24);(223.09649,15.75);(223.09649,15.75);(223.09649,15.75);(223.09649,15.75);(223.09649,15.75);(223.09649,15.75);(223.09649,15.75);(223.09649,15.75);(223.09649,15.75);(223.09649,15.75);(223.09649,15.75);(223.09649,15.75);(231.03217,6.96);(243.03217,7.84);(255.03217,16.74);(255.03217,16.74);(257.04782,33.46);(257.04782,33.46);(257.04782,33.46);(257.04782,33.46);(259.06347,4.48);(285.04274,15.98);(285.04274,15.98);(285.04274,15.98);(285.04274,15.98);(285.04274,15.98);(285.04274,15.98);(285.04274,15.98);(285.04274,15.98);(285.04274,15.98);(285.04274,15.98);(285.04274,15.98);(303.0533,13.45);(303.0533,13.45);(303.0533,13.45);(303.0533,13.45);(303.0533,13.45);(303.0533,13.45);(303.0533,13.45);(303.0533,13.45);(303.0533,13.45);(303.0533,13.45);(303.0533,13.45) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (64.96918,7.8);(80.96409,10.32);(95.01276,5.11);(99.04406,6.18);(99.04406,6.18);(99.04406,6.18);(107.04914,7.58);(107.04914,7.58);(121.06479,35.15);(131.04914,4.97);(133.06479,4.34);(133.06479,4.34);(135.04406,27.12);(135.04406,27.12);(135.08044,4.94);(135.08044,4.94);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(139.07536,11.58);(139.07536,11.58);(147.04406,6.63);(147.04406,6.63);(147.04406,6.63);(149.05971,6.33);(149.05971,6.33);(149.05971,6.33);(151.07536,5.79);(151.07536,5.79);(151.07536,5.79);(157.06479,7.73);(161.09609,4.68);(163.07536,4.8);(163.07536,4.8);(163.07536,4.8);(171.04406,8.42);(173.05971,7.09);(173.05971,7.09);(175.07536,5.07);(175.07536,5.07);(179.07027,4.79);(179.07027,4.79);(193.08592,5.56);(193.08592,5.56);(201.02161,9.63);(201.05462,6.24);(201.05462,6.24);(201.05462,6.24);(201.05462,6.24);(201.05462,6.24);(201.05462,6.24);(201.05462,6.24);(203.07027,5.98);(203.07027,5.98);(203.07027,5.98);(203.07027,5.98);(203.07027,5.98);(203.07027,5.98);(203.07027,5.98);(203.07027,5.98);(205.08592,4.9);(205.08592,4.9);(205.08592,4.9);(205.08592,4.9);(205.08592,4.9);(205.08592,4.9);(205.08592,4.9);(205.08592,4.9);(207.06519,5.31);(217.01652,11.89);(217.01652,11.89);(221.08084,6.7);(221.08084,6.7);(221.08084,6.7);(221.08084,6.7);(221.08084,6.7);(221.08084,6.7);(221.08084,6.7) |
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