2-hydroxy-3-(3',4'-dihydroxyphenyl)propanoic acid
Showing entry for 2-hydroxy-3-(3',4'-dihydroxyphenyl)propanoic acid
Identification
- PhytoHub ID
- PHUB001982
- Name
- 2-hydroxy-3-(3',4'-dihydroxyphenyl)propanoic acid
- Systematic Name
- (R/S)-2-hydroxy-3-(3',4'-dihydroxyphenyl)propanoic acid
- Synonyms
- 2-hydroxy-3-(3,4-dihydroxyphenyl)propanoic acid
- 2-hydroxy-3-(3’,4’-dihydroxyphenyl)propionic acid
- 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid
- 3-(3,4-dihydroxyphenyl)-2-hydroxypropionic acid
- 3-(3,4-dihydroxyphenyl)lactic acid
- 3-(3',4'-dihydroxyphenyl)-2-hydroxypropanoic acid
- 3-(3',4'-dihydroxyphenyl)lactic acid
- Danshensu
- Salvianic acid
- CAS Number
- 23028-17-3
- Average Mass
- 198.174
- Monoisotopic Mass
- 198.052823422
- Chemical Formula
- C9H10O5
- IUPAC Name
- 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid
- InChI Key
- PAFLSMZLRSPALU-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)
- SMILES
OC(CC1=CC=C(O)C(O)=C1)C(O)=O
- Structure
Structure for 2-hydroxy-3-(3',4'-dihydroxyphenyl)propanoic acid
Calculated Properties
- Solubility (ALOGPS)
- 6.70e+00 g/l
- LogS (ALOGPS)
- -1.47
- LogP (ALOGPS)
- 0.77
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 3
- Polar Surface Area
- 97.99
- Refractivity
- 47.4206
- Polarizability
- 18.39408487322043
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.8352708457687448
- pKa (strongest acidic)
- 3.258224734768921
- 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
- Phenylpropanoic acids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenylpropanoic acids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Not Available
- Direct Parent Name
- Phenylpropanoic acids
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Alpha hydroxy acids and derivatives", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acids", "Catechols", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Secondary alcohols"]
- External Descriptor Annotations
- ["2-hydroxy monocarboxylic acid", "catechols"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3-phenylpropanoic-acid", "Alcohol", "Alpha-hydroxy acid", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Catechol", "Hydrocarbon derivative", "Hydroxy acid", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Secondary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,1.360112537);(43.98927962,1.740922924);(44.99710422,5.827458395);(46.00492882,1.642785937);(47.01275342,1.030280867);(75.00766752,0.8586242048);(108.020578,1.535162808);(109.0284026,2.880691458);(110.0362272,1.838871239);(111.0440518,0.7907602516);(120.020578,0.9619675779);(121.0284026,8.34850021);(122.0362272,2.430049638);(123.0440518,19.86595643);(124.0474536,1.592403042);(124.0518764,3.752639735);(125.059701,3.03599032);(126.0675256,1.082638539);(133.0284026,0.843495695);(134.0362272,1.260324591);(135.0440518,3.065285309);(151.0389659,1.530300306);(152.0467905,2.729737047);(153.0546151,3.12471806);(154.0624397,1.41523358);(180.0417046,2.698534654);(181.0495292,2.000477041);(198.0522679,1.062056543) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (71.03115062,0.6769017287);(73.04679982,5.484181808);(74.05462442,0.8455432114);(75.02606472,3.950797765);(89.04171392,2.644761885);(90.04953852,0.9950144449);(91.05736312,0.8773983545);(117.036628,1.522059221);(147.0471913,0.7648317342);(219.0867151,2.619181804);(267.1230994,5.26211637);(268.1249694,1.320737582);(268.130924,0.7153421565);(353.1418881,4.99895424);(354.1435744,1.682052528);(355.1412277,0.793427036);(369.1731865,8.718624937);(370.1749343,3.036478123);(371.1726692,1.418467213);(385.1681006,0.781128513);(396.160276,0.8626139644);(397.1681006,1.817705878);(413.1630147,2.51159292);(414.1648176,0.9047225147);(414.1708393,2.64655042);(415.1726441,0.95373376);(415.1786639,1.390324368);(470.1790647,0.7665168552);(471.1868893,8.628939054);(472.1885209,3.746175054);(473.1865557,2.006303755) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (29.00219012,1.355819479);(43.98927962,1.728151152);(44.99710422,5.785273799);(46.00492882,1.630528403);(47.01275342,1.022970367);(75.00766752,0.8510384187);(108.020578,1.523708297);(109.0284026,2.854948317);(110.0362272,1.825150628);(111.0440518,0.7848600486);(120.020578,0.9547899232);(121.0284026,8.304127237);(122.0362272,2.411702985);(123.0440518,19.77823008);(124.0474536,1.585371127);(124.0518764,3.724307648);(125.059701,3.031948454);(126.0675256,1.074560506);(133.0284026,0.8377618531);(134.0362272,1.251757266);(135.0440518,3.061574385);(151.0389659,1.517538314);(152.0467905,2.706889743);(153.0546151,3.143432303);(154.0624397,1.404319184);(180.0417046,2.676362182);(181.0495292,1.983151986);(196.0366187,0.7194063854);(198.0522679,1.047666507) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (29.00219012,1.355819479);(43.98927962,1.728151152);(44.99710422,5.785273799);(46.00492882,1.630528403);(47.01275342,1.022970367);(75.00766752,0.8510384187);(108.020578,1.523708297);(109.0284026,2.854948317);(110.0362272,1.825150628);(111.0440518,0.7848600486);(120.020578,0.9547899232);(121.0284026,8.304127237);(122.0362272,2.411702985);(123.0440518,19.77823008);(124.0474536,1.585371127);(124.0518764,3.724307648);(125.059701,3.031948454);(126.0675256,1.074560506);(133.0284026,0.8377618531);(134.0362272,1.251757266);(135.0440518,3.061574385);(151.0389659,1.517538314);(152.0467905,2.706889743);(153.0546151,3.143432303);(154.0624397,1.404319184);(180.0417046,2.676362182);(181.0495292,1.983151986);(196.0366187,0.7194063854);(198.0522679,1.047666507) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (29.00219012,1.360112537);(43.98927962,1.740922924);(44.99710422,5.827458395);(46.00492882,1.642785937);(47.01275342,1.030280867);(75.00766752,0.8586242048);(108.020578,1.535162808);(109.0284026,2.880691458);(110.0362272,1.838871239);(111.0440518,0.7907602516);(120.020578,0.9619675779);(121.0284026,8.34850021);(122.0362272,2.430049638);(123.0440518,19.86595643);(124.0474536,1.592403042);(124.0518764,3.752639735);(125.059701,3.03599032);(126.0675256,1.082638539);(133.0284026,0.843495695);(134.0362272,1.260324591);(135.0440518,3.065285309);(151.0389659,1.530300306);(152.0467905,2.729737047);(153.0546151,3.12471806);(154.0624397,1.41523358);(180.0417046,2.698534654);(181.0495292,2.000477041);(198.0522679,1.062056543) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (123.0440559,13.88380298);(135.0440559,2.690551295);(153.0546206,13.19543131);(163.0389705,5.198655543);(181.0495352,26.29924838);(199.0600999,22.22716965) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (71.01275576,1.280032695);(93.0334912,1.930283367);(95.04914126,4.096569501);(109.0284058,4.407417949);(111.0440559,1.449571181);(121.0284058,1.60681451);(123.0440559,15.15062615);(125.0597059,4.375438663);(135.0440559,4.826935458);(151.0389705,1.359537739);(153.0546206,14.87523416);(163.0389705,5.050218642);(169.0495352,1.287839815);(181.0495352,12.17908907);(199.0600999,6.727238834) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02292652,2.571786827);(49.00727645,3.054960362);(51.02292652,3.889613788);(53.03857658,1.793875466);(65.03857658,10.0874031);(67.05422664,4.031359782);(75.00767038,1.356824658);(79.01784114,1.533699518);(81.0334912,2.387468478);(91.01784114,2.016005207);(93.0334912,7.209517763);(95.04914126,8.019448394);(105.0334912,2.669442289);(107.0491413,2.769537097);(109.0284058,3.699977474);(111.0440559,1.317058357);(121.0284058,4.955838225);(123.0440559,8.668446472);(125.0597059,2.717755678);(135.0440559,3.590448133);(137.0597059,1.338855488);(153.0546206,1.267153432) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (72.99311747,7.942109103);(75.00876754,6.731000286);(151.0400677,4.100581929);(153.0557177,10.62010959);(179.0349823,12.30903254);(197.045547,45.96086924) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (71.01385292,2.521375326);(72.99311747,6.427291699);(75.00876754,4.445171406);(89.0244176,3.382629822);(109.029503,2.140336008);(123.045153,13.25960774);(135.045153,7.476407195);(151.0400677,9.801626449);(153.0557177,11.17770238);(179.0349823,11.91260678);(197.045547,8.849708714) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00328823,5.746106667);(41.00328823,2.155126724);(43.0189383,7.700075983);(44.99820285,2.051001762);(56.99820285,5.006213189);(71.01385292,3.811039032);(72.99311747,5.210293351);(87.00876754,1.966429971);(93.03458836,2.255581093);(107.0138529,2.698658589);(109.029503,10.07906956);(121.029503,3.237742292);(123.045153,11.79220499);(133.029503,3.002820497);(135.045153,5.97727304);(151.0400677,5.229873589);(153.0557177,3.061007697) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (123.04406,25.23);(123.04406,25.23);(123.04406,25.23);(123.04406,25.23);(123.04406,25.23);(123.04406,25.23);(123.04406,25.23);(135.04406,41.45);(135.04406,41.45);(135.04406,41.45);(137.05971,19.32);(137.05971,19.32);(153.05462,61.36);(153.05462,61.36);(153.05462,61.36);(153.05462,61.36);(153.05462,61.36);(153.05462,61.36);(153.05462,61.36);(153.05462,61.36);(153.05462,61.36);(153.05462,61.36);(153.05462,61.36);(181.04954,74.49);(181.04954,74.49);(181.04954,74.49);(181.04954,74.49);(181.04954,74.49);(181.04954,74.49);(181.04954,74.49);(181.04954,74.49);(181.04954,74.49);(181.04954,74.49);(181.04954,74.49);(181.04954,74.49);(181.04954,74.49);(181.04954,74.49);(199.0601,100.0);(199.0601,100.0);(199.0601,100.0);(199.0601,100.0);(199.0601,100.0);(199.0601,100.0);(199.0601,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (43.01784,12.21);(81.03349,15.8);(81.03349,15.8);(95.04914,37.06);(95.04914,37.06);(105.03349,15.05);(107.04914,55.54);(107.04914,55.54);(109.02841,35.34);(109.02841,35.34);(109.02841,35.34);(109.02841,35.34);(109.02841,35.34);(111.04406,31.68);(111.04406,31.68);(111.04406,31.68);(111.04406,31.68);(111.04406,31.68);(111.04406,31.68);(111.04406,31.68);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(125.05971,27.54);(125.05971,27.54);(125.05971,27.54);(125.05971,27.54);(125.05971,27.54);(125.05971,27.54);(125.05971,27.54);(125.05971,27.54);(125.05971,27.54);(135.04406,73.27);(135.04406,73.27);(135.04406,73.27);(153.05462,61.48);(153.05462,61.48);(153.05462,61.48);(153.05462,61.48);(153.05462,61.48);(153.05462,61.48);(153.05462,61.48);(153.05462,61.48);(153.05462,61.48);(153.05462,61.48);(153.05462,61.48);(163.03897,21.81);(163.03897,21.81);(163.03897,21.81);(163.03897,21.81);(181.04954,13.55);(181.04954,13.55);(181.04954,13.55);(181.04954,13.55);(181.04954,13.55);(181.04954,13.55);(181.04954,13.55);(181.04954,13.55);(181.04954,13.55);(181.04954,13.55);(181.04954,13.55);(181.04954,13.55);(181.04954,13.55);(181.04954,13.55);(199.0601,15.52);(199.0601,15.52);(199.0601,15.52);(199.0601,15.52);(199.0601,15.52);(199.0601,15.52);(199.0601,15.52) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,15.22);(41.03858,6.11);(43.01784,17.07);(51.02293,19.55);(53.03858,16.82);(59.01276,12.07);(59.01276,12.07);(65.03858,23.52);(67.05423,12.79);(81.03349,23.67);(81.03349,23.67);(93.03349,14.78);(93.03349,14.78);(95.04914,13.37);(95.04914,13.37);(107.04914,100.0);(107.04914,100.0);(109.02841,9.97);(109.02841,9.97);(109.02841,9.97);(109.02841,9.97);(109.02841,9.97);(123.04406,30.7);(123.04406,30.7);(123.04406,30.7);(123.04406,30.7);(123.04406,30.7);(123.04406,30.7);(123.04406,30.7);(125.05971,10.12);(125.05971,10.12);(125.05971,10.12);(125.05971,10.12);(125.05971,10.12);(125.05971,10.12);(125.05971,10.12);(125.05971,10.12);(125.05971,10.12);(127.03897,14.93);(127.03897,14.93);(135.04406,9.87);(135.04406,9.87);(135.04406,9.87) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (72.99312,61.59);(75.00877,31.25);(123.04515,27.5);(123.04515,27.5);(123.04515,27.5);(123.04515,27.5);(123.04515,27.5);(123.04515,27.5);(123.04515,27.5);(123.04515,27.5);(197.04555,100.0);(197.04555,100.0);(197.04555,100.0);(197.04555,100.0);(197.04555,100.0);(197.04555,100.0);(197.04555,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (43.01894,14.97);(56.9982,15.98);(71.01385,9.75);(71.01385,9.75);(72.99312,75.94);(75.00877,46.81);(95.05024,8.76);(95.05024,8.76);(121.0295,14.05);(121.0295,14.05);(121.0295,14.05);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(125.0608,8.35);(125.0608,8.35);(133.0295,12.83);(135.04515,39.47);(135.04515,39.47);(135.04515,39.47);(151.04007,20.74);(151.04007,20.74);(151.04007,20.74);(151.04007,20.74);(151.04007,20.74);(151.04007,20.74);(151.04007,20.74);(151.04007,20.74);(197.04555,27.13);(197.04555,27.13);(197.04555,27.13);(197.04555,27.13);(197.04555,27.13);(197.04555,27.13);(197.04555,27.13) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,66.23);(43.01894,50.53);(44.9982,13.56);(51.02402,14.69);(55.01894,14.18);(56.9982,32.86);(65.00329,13.51);(65.03967,13.69);(67.01894,19.52);(67.01894,19.52);(72.99312,21.18);(75.00877,55.42);(93.03459,29.75);(93.03459,29.75);(95.05024,9.72);(95.05024,9.72);(105.03459,8.47);(109.0295,10.81);(109.0295,10.81);(109.0295,10.81);(109.0295,10.81);(109.0295,10.81);(111.00877,10.59);(121.0295,73.76);(121.0295,73.76);(121.0295,73.76);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(135.04515,19.0);(135.04515,19.0);(135.04515,19.0) |
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