Ferulic acid-3'-sulfate
Showing entry for Ferulic acid-3'-sulfate
Identification
- PhytoHub ID
- PHUB002712
- Name
- Ferulic acid-3'-sulfate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 274.24
- Monoisotopic Mass
- 274.014723836
- Chemical Formula
- C10H10O7S
- IUPAC Name
- (2E)-3-[4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid
- InChI Key
- DCMKMHVTKFJMAU-HWKANZROSA-N
- InChI Identifier
InChI=1S/C10H10O7S/c1-16-8-4-2-7(3-5-10(11)12)6-9(8)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)/b5-3+
- SMILES
COC1=C(OS(O)(=O)=O)C=C(\C=C\C(O)=O)C=C1
- Structure
Structure for Ferulic acid-3'-sulfate
Calculated Properties
- Solubility (ALOGPS)
- 4.19e-01 g/l
- LogS (ALOGPS)
- -2.82
- LogP (ALOGPS)
- -0.33
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 5
- Polar Surface Area
- 110.13
- Refractivity
- 61.49580000000002
- Polarizability
- 24.608835975498188
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -4.91614539135131
- pKa (strongest acidic)
- -2.199789619611262
- 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
- Phenolic acid metabolites
- Sub-class
- Cinnamic acids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Cinnamic acids and derivatives
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Hydroxycinnamic acids and derivatives
- Direct Parent Name
- Coumaric acids and derivatives
- Alternative Parent Names
- ["Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboxylic acids", "Cinnamic acids", "Hydrocarbon derivatives", "Methoxybenzenes", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds", "Phenylsulfates", "Styrenes", "Sulfuric acid monoesters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Arylsulfate", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cinnamic acid", "Coumaric acid or derivatives", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organooxygen compound", "Phenol ether", "Phenoxy compound", "Phenylsulfate", "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 | (44.99710422,1.61102845);(80.96408832,1.202100058);(109.0284026,1.115056538);(147.0440518,1.936357192);(148.0518764,0.9630953891);(149.059701,2.162142647);(163.0389659,0.776108479);(165.0546151,1.236899473);(175.0389659,1.8303308);(176.0467905,1.596278163);(177.0546151,1.490407111);(179.03388,1.13930608);(190.0260554,1.205456141);(191.03388,1.328311514);(192.0417046,1.475777723);(193.0495292,2.057404942);(194.0573538,3.279917057);(225.9930395,0.8197800085);(227.0008641,1.272898331);(228.0086887,2.138382398);(229.0165133,1.746825166);(229.9879536,0.9429282731);(230.0243379,1.540990661);(230.9957782,1.996421991);(244.0036028,1.099786547);(256.0036028,2.78523892);(257.0114274,2.623118333);(257.9828677,1.440638036);(258.9906923,2.297459441);(273.0063415,0.872360354);(274.0141661,2.802452743) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (57.01550142,1.006610892);(59.03115062,1.042563702);(71.03115062,0.9133452437);(73.04679982,7.453543932);(74.05462442,0.8143634143);(75.02606472,2.013406649);(89.04171392,2.23297405);(90.04953852,0.822766467);(149.059701,1.020218742);(177.0546151,1.864091016);(181.0679264,1.000420722);(227.0008641,1.541352964);(228.0086887,1.507015358);(229.0165133,1.859373764);(230.0243379,1.292839122);(251.0734038,2.090538763);(257.0114274,2.491306317);(263.0734038,1.249694701);(264.0812284,0.8487446164);(265.089053,3.472358583);(266.0968776,1.553023233);(273.0063415,1.567716151);(274.0141661,1.325382703);(275.0219907,0.8938471303);(301.0196528,0.8480166242);(303.035302,0.8204479548);(329.0509512,1.105053846);(330.0223915,1.290933573);(331.0302161,4.810683209);(332.0324879,0.9512116816);(346.0536899,1.136077487) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (44.99710422,2.20366187);(80.96408832,1.154026551);(94.00492882,0.820658592);(109.0284026,1.068866746);(147.0440518,2.334198363);(148.0518764,1.170173457);(149.059701,2.505347453);(150.0675256,0.9195710644);(165.0546151,1.154932795);(175.0389659,1.782842417);(176.0467905,1.612547131);(177.0546151,1.446859696);(190.0260554,1.15724842);(191.03388,1.159906919);(192.0417046,1.416759499);(193.0495292,1.832879816);(194.0573538,3.207129221);(225.9930395,0.9616876709);(227.0008641,1.461378947);(228.0086887,2.562169525);(229.0165133,1.754650809);(229.9879536,0.9052193746);(230.0243379,2.046186498);(230.9957782,1.380565165);(244.0036028,1.055804687);(256.0036028,2.858608888);(257.0114274,2.511227604);(257.9828677,0.9896000727);(258.9906923,2.689935956);(273.0063415,1.208466015);(274.0141661,2.610770797) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (177.0546206,1.559743188);(227.0008707,1.166862596);(229.0165208,6.184733418);(239.0008707,1.198840602);(257.0114354,54.06038648);(275.0220001,18.94430608) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (53.00219107,1.051939558);(71.01275576,1.935393065);(80.96409131,3.499835541);(131.0491413,1.184646162);(147.0440559,2.631718744);(149.0597059,6.48162153);(177.0546206,16.0220921);(193.0495352,1.01776217);(195.0651853,5.916501702);(203.0008707,1.00574793);(211.0059561,3.140820058);(213.0216062,1.132457823);(227.0008707,1.47603434);(229.0165208,8.346500012);(239.0008707,3.306021637);(257.0114354,17.33298158);(275.0220001,4.93616952) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (25.00727645,3.322711067);(41.00219107,2.523040978);(49.00727645,3.553562575);(51.02292652,3.069659379);(68.99710569,1.381118522);(71.01275576,1.616245651);(75.02292652,1.944699919);(77.03857658,4.979314648);(80.96409131,1.40187218);(92.99710569,1.092934993);(93.0334912,1.352426261);(95.01275576,1.175355316);(98.974656,1.559612658);(105.0334912,1.340246456);(107.0491413,2.317622954);(119.0491413,4.066313191);(121.0284058,1.668026189);(131.0491413,6.587160843);(133.0284058,1.302653491);(133.0647913,3.157173277);(135.0440559,1.408402982);(147.0440559,2.389336014);(161.0597059,1.279396664);(177.0546206,1.014081737);(184.9903061,1.817577797);(196.9903061,1.701190355);(203.0008707,1.561341521);(212.9852207,2.457568724);(215.0008707,1.074265396);(227.0008707,1.33235275);(229.0165208,2.324837257) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (96.96010309,1.239622318);(175.0400677,1.517448228);(193.0506323,3.375415417);(229.017618,8.917358202);(254.9968825,16.39741968);(273.0074472,58.9987213) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (96.96010309,2.333427363);(147.045153,4.057726061);(149.0608031,3.301632586);(161.0244176,1.763672731);(163.0400677,1.603643101);(175.0400677,9.389170924);(177.0193322,8.020965052);(191.0349823,2.744260497);(193.0506323,16.16629093);(212.9863178,2.678284696);(229.017618,4.584951109);(254.9968825,9.658100732);(256.9761471,2.339998484);(273.0074472,11.42240426) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (44.99820285,2.426936704);(64.97027385,1.976747829);(80.96518847,13.14912192);(82.98083854,2.042923505);(96.96010309,2.800115864);(147.0087675,1.008663716);(147.045153,4.25460085);(149.0244176,2.64667097);(149.0608031,3.764033239);(161.0244176,4.083450284);(163.0400677,2.582196793);(175.0400677,9.518008415);(177.0193322,16.41730063);(184.9914032,1.087836024);(193.0506323,3.571098161);(210.9706678,1.578199293);(212.9863178,1.860643148);(224.9863178,1.443686109);(227.0019679,0.9643055222);(228.9812325,1.181530829);(238.9655824,0.9892696134);(254.9968825,1.148220764) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (175.03897,42.2);(175.03897,42.2);(175.03897,42.2);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(193.04954,47.35);(193.04954,47.35);(193.04954,47.35);(193.04954,47.35);(193.04954,47.35);(193.04954,47.35);(257.01144,98.42);(257.01144,98.42);(257.01144,98.42);(257.01144,98.42);(257.01144,98.42);(275.022,89.25);(275.022,89.25);(275.022,89.25);(275.022,89.25);(275.022,89.25);(275.022,89.25);(275.022,89.25) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (147.04406,5.82);(147.04406,5.82);(147.04406,5.82);(149.05971,16.07);(149.05971,16.07);(163.03897,11.03);(163.03897,11.03);(163.03897,11.03);(175.03897,9.04);(175.03897,9.04);(175.03897,9.04);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(177.05462,100.0);(193.04954,6.45);(193.04954,6.45);(193.04954,6.45);(193.04954,6.45);(193.04954,6.45);(193.04954,6.45);(195.06519,20.0);(195.06519,20.0);(195.06519,20.0);(195.06519,20.0);(195.06519,20.0);(195.06519,20.0);(195.06519,20.0);(273.00635,12.46) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (64.96918,23.79);(75.02293,22.71);(77.03858,59.46);(80.96409,15.43);(103.01784,19.01);(103.01784,19.01);(107.04914,12.2);(107.04914,12.2);(107.04914,12.2);(119.01276,19.38);(119.04914,20.56);(121.02841,21.81);(121.02841,21.81);(123.04406,20.09);(123.04406,20.09);(123.04406,20.09);(131.04914,78.05);(133.06479,100.0);(135.04406,15.63);(135.04406,15.63);(147.04406,24.52);(147.04406,24.52);(147.04406,24.52);(149.05971,42.88);(149.05971,42.88);(159.04406,33.92);(161.05971,35.7);(175.03897,12.71);(175.03897,12.71);(175.03897,12.71);(177.05462,32.61);(177.05462,32.61);(177.05462,32.61);(177.05462,32.61);(177.05462,32.61);(229.01652,11.72);(229.01652,11.72);(229.01652,11.72);(229.01652,11.72);(229.01652,11.72);(229.01652,11.72);(273.00635,20.75) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (147.04515,33.44);(229.01762,64.49);(229.01762,64.49);(229.01762,64.49);(229.01762,64.49);(229.01762,64.49);(229.01762,64.49);(229.01762,64.49);(273.00745,100.0);(273.00745,100.0);(273.00745,100.0);(273.00745,100.0);(273.00745,100.0);(273.00745,100.0);(273.00745,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (96.9601,22.71);(196.9914,100.0);(212.98632,16.03);(229.01762,28.86);(229.01762,28.86);(229.01762,28.86);(229.01762,28.86);(229.01762,28.86);(229.01762,28.86);(229.01762,28.86) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (77.03967,17.87);(80.96519,40.38);(93.03459,12.62);(96.9601,100.0);(105.03459,9.96);(105.03459,9.96);(107.01385,38.91);(107.05024,11.73);(119.01385,17.07);(119.01385,17.07);(119.05024,54.3);(121.0295,18.56);(121.0295,18.56);(131.05024,11.11);(144.9601,13.63);(147.04515,11.68);(149.0608,14.35);(150.97067,9.4);(170.97575,21.26);(172.9914,33.46);(184.9914,9.99);(196.9914,7.33);(212.98632,39.68);(229.01762,15.27);(229.01762,15.27);(229.01762,15.27);(229.01762,15.27);(229.01762,15.27);(229.01762,15.27);(229.01762,15.27) |
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