Danielone
precursor
Showing entry for Danielone
Identification
- PhytoHub ID
- PHUB000599
- Name
- Danielone
- Systematic Name
- Not Available
- Synonyms
- 2,4'-dihydroxy-3',5'-dimethoxyacetophenone
- 3',5'-dimethoxy-4'-hydroxy-(2-hydroxy)acetophenone
- α-Hydroxyacetosyringone
- CAS Number
- 90426-22-5
- Average Mass
- 212.201
- Monoisotopic Mass
- 212.068473486
- Chemical Formula
- C10H12O5
- IUPAC Name
- 2-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)ethan-1-one
- InChI Key
- ZTBAPEIDNUHRNC-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H12O5/c1-14-8-3-6(7(12)5-11)4-9(15-2)10(8)13/h3-4,11,13H,5H2,1-2H3
- SMILES
COc1cc(cc(OC)c1O)C(=O)CO
- Structure
Structure for Danielone
Calculated Properties
- Solubility (ALOGPS)
- 3.78e+00 g/l
- LogS (ALOGPS)
- -1.75
- LogP (ALOGPS)
- 0.63
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 4
- Polar Surface Area
- 75.99000000000001
- Refractivity
- 53.07030000000001
- Polarizability
- 20.697309297043233
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.332299526349352
- pKa (strongest acidic)
- 7.623166399673008
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Miscellaneous polyphenols
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organooxygen compounds
- Super-class
- Organic oxygen compounds
- Sub-class
- Carbonyl compounds
- Direct Parent Name
- Alkyl-phenylketones
- Alternative Parent Names
- ["Alkyl aryl ethers", "Alpha-hydroxy ketones", "Anisoles", "Aryl alkyl ketones", "Benzoyl derivatives", "Dimethoxybenzenes", "Hydrocarbon derivatives", "Methoxyphenols", "Organic oxides", "Phenoxy compounds", "Primary alcohols"]
- External Descriptor Annotations
- ["aromatic ketone", "dimethoxybenzene", "phenols", "primary alcohol"]
- Substituent Names
- ["Alcohol", "Alkyl aryl ether", "Alkyl-phenylketone", "Alpha-hydroxy ketone", "Anisole", "Aromatic homomonocyclic compound", "Aryl alkyl ketone", "Benzenoid", "Benzoyl", "Dimethoxybenzene", "Ether", "Hydrocarbon derivative", "M-dimethoxybenzene", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxide", "Phenol", "Phenol ether", "Phenoxy compound", "Primary 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 | (29.00219012,1.569363652);(31.01783932,3.423396932);(53.00219012,1.728602631);(55.01783932,1.383789949);(57.03348852,2.015320717);(59.01275342,2.712178745);(59.04913772,1.100745703);(85.02840262,1.115001345);(97.02840262,1.225228851);(109.0284026,2.119972165);(111.0440518,1.356123134);(129.0546151,0.8963322464);(149.0233167,2.809232524);(151.0389659,6.039261269);(152.0467905,1.002982175);(153.0546151,13.41544773);(154.0580239,1.234573298);(154.0624397,3.060130844);(156.0780889,0.9427888586);(165.0182308,2.208494078);(180.0417046,2.670054825);(181.0495292,21.98481529);(182.0529352,2.277518403);(182.0573538,5.064457766);(183.0651784,2.686943202);(184.073003,1.316486848);(194.0573538,2.979627718);(195.0651784,2.809626365);(197.0444433,2.374046843);(211.0600925,1.074624276);(212.0679171,3.402831613) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (57.03348852,2.282655346);(59.03115062,1.7475302);(71.03115062,1.463319075);(73.04679982,10.16659004);(74.04796012,0.8699168461);(75.02606472,2.768596651);(75.06244902,1.632356325);(89.04171392,3.676669249);(91.05736312,1.235151376);(103.0573631,5.457507519);(109.0284026,0.9062528796);(181.0495292,2.145296346);(197.0628405,0.8606598285);(201.0941389,0.9224429077);(211.0784897,1.193736387);(223.0784897,1.228827361);(225.0941389,1.807228179);(237.0577546,1.061517611);(239.0734038,1.36961031);(253.089053,5.052923292);(254.0914401,0.9550595011);(254.0968776,0.9225829969);(255.1047022,1.131109802);(267.1047022,0.9606005633);(283.0996163,1.971616698);(284.1074409,1.240504572);(285.1152655,1.027016606);(311.1129276,1.334792121);(340.1156663,1.130945005);(341.1234909,6.724085886);(342.1254964,1.847794924) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (31.01783932,3.644099716);(53.00219012,1.826280743);(55.01783932,1.583560174);(57.03348852,2.228368147);(59.01275342,1.748447607);(59.04913772,1.259654371);(85.02840262,1.171205736);(97.02840262,1.143776117);(109.0284026,1.958284365);(111.0440518,1.16755201);(123.0076675,0.9404555863);(129.0546151,1.025730856);(149.0233167,1.923837008);(151.0389659,4.413941303);(153.0546151,5.802974255);(154.0624397,1.851945063);(165.0182308,2.52340711);(167.03388,1.240469022);(180.0417046,2.200062726);(181.0495292,21.43692019);(182.0529352,2.220759173);(182.0573538,5.672325882);(183.0651784,2.490642567);(184.073003,1.349801518);(194.0573538,2.12640228);(195.0651784,2.00508133);(197.0444433,1.283255622);(212.0679171,2.155854324) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (31.01783932,3.644099716);(53.00219012,1.826280743);(55.01783932,1.583560174);(57.03348852,2.228368147);(59.01275342,1.748447607);(59.04913772,1.259654371);(85.02840262,1.171205736);(97.02840262,1.143776117);(109.0284026,1.958284365);(111.0440518,1.16755201);(123.0076675,0.9404555863);(129.0546151,1.025730856);(149.0233167,1.923837008);(151.0389659,4.413941303);(153.0546151,5.802974255);(154.0624397,1.851945063);(165.0182308,2.52340711);(167.03388,1.240469022);(180.0417046,2.200062726);(181.0495292,21.43692019);(182.0529352,2.220759173);(182.0573538,5.672325882);(183.0651784,2.490642567);(184.073003,1.349801518);(194.0573538,2.12640228);(195.0651784,2.00508133);(197.0444433,1.283255622);(212.0679171,2.155854324) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (31.01838972,0.1076833286);(56.99765427,0.1596307072);(57.03403978,0.0498614267);(59.01330434,0.9160017826);(61.06533991,0.0307757191);(73.0289544,0.1930587882);(75.04460446,0.0185297773);(83.01330434,0.02965589);(109.0289544,0.0177652958);(125.0602545,0.0603021858);(127.0395191,0.0480577237);(131.0708192,0.0233050878);(137.023869,0.0272882657);(139.0395191,0.2128487346);(141.0551691,0.0421824225);(151.0395191,0.1315300967);(153.0187836,0.0257345651);(153.0551691,0.0115872273);(155.0344337,0.1137711073);(155.0708192,2.660466546);(157.0500838,0.0452425076);(157.0864693,0.1148152149);(163.0395191,0.0428913088);(165.0551691,0.0566003413);(167.0344337,0.1136623757);(179.0344337,0.0329290676);(181.0500838,13.35149836);(183.0657338,2.523823951);(195.0657338,8.000155021);(197.0449984,0.3487047171);(213.0762985,70.48964046) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (31.01838972,0.6539107631);(56.99765427,0.367524471);(57.03403978,0.9555196736);(59.01330434,5.927198036);(73.0289544,0.3493643709);(75.04460446,1.546133819);(81.03403978,0.1001852179);(83.01330434,0.7889209793);(109.0289544,0.2076194242);(123.0446045,0.0748734576);(125.0602545,0.8675198347);(127.0395191,0.4355259137);(127.0759046,0.1163532385);(131.0708192,0.1124373965);(139.0395191,1.270348518);(141.0551691,0.384321141);(151.0395191,3.412466058);(153.0551691,1.542699127);(155.0344337,0.1654647603);(155.0708192,2.974014129);(157.0500838,0.0834733104);(157.0864693,0.1568176854);(163.0395191,1.803759899);(165.0551691,1.217064199);(167.0344337,0.3452866632);(179.0344337,0.1538721201);(181.0500838,18.09179248);(183.0657338,11.21214176);(195.0657338,7.945481632);(197.0449984,0.5695960197);(213.0762985,36.1683139) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (31.01838972,1.066621277);(56.99765427,1.429957205);(57.03403978,1.038656238);(59.01330434,5.175370277);(81.03403978,6.702786338);(83.01330434,1.489938675);(83.04968984,3.519662965);(97.0289544,1.091654849);(109.0289544,2.514043235);(123.0446045,2.847601526);(125.023869,1.094539676);(125.0602545,4.190349164);(137.023869,0.6718945848);(139.0395191,18.57815979);(139.0759046,1.067577724);(141.0551691,2.234198504);(151.0395191,8.261871355);(153.0551691,0.4841249328);(155.0708192,5.684372978);(157.0500838,0.5852546467);(157.0864693,0.7143381889);(163.0395191,0.7657004943);(165.0187836,0.3369741707);(165.0551691,2.80084672);(167.0344337,3.534269712);(179.0344337,0.9225676899);(181.0500838,13.94710132);(183.0657338,1.407490471);(195.0657338,4.641674626);(197.0449984,0.6425854165);(213.0762985,0.5578152571) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (29.00273965,0.1198723513);(31.01838972,0.2220334333);(55.01838972,0.0964727844);(56.99765427,3.389692646);(57.03403978,0.0628637307);(69.03403978,0.006869609);(79.01838972,0.0025678381);(81.03403978,0.0030484517);(85.0289544,0.0142722472);(95.01330434,0.0863643075);(107.0133043,0.0057506804);(109.0289544,0.0134203884);(123.0446045,0.0216666955);(125.023869,0.8082726124);(129.0551691,0.0268347098);(137.023869,0.2401305243);(137.0602545,0.0034761729);(139.0395191,0.1338118102);(149.023869,0.0973374793);(151.0395191,0.0959831075);(153.0187836,0.0031581459);(153.0551691,2.127113056);(155.0344337,0.0187459598);(155.0708192,0.0434942176);(165.0187836,0.9918266251);(178.9980482,0.0063328711);(179.0344337,2.669286348);(181.0500838,10.22824832);(193.0500838,1.154001263);(195.0293483,0.7930512051);(211.0606485,76.51400041) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (29.00273965,0.4309383966);(31.01838972,0.543805557);(55.01838972,0.5792476309);(56.99765427,8.760246875);(79.01838972,0.1493070966);(80.99765427,0.2583240402);(81.03403978,0.6484035683);(85.0289544,0.5852537914);(95.01330434,0.291224763);(97.0289544,0.8944897451);(107.0133043,0.3035890695);(109.0289544,0.5501182636);(123.008219,0.3656411444);(123.0446045,1.145630274);(125.023869,0.9714909353);(137.023869,8.429090643);(137.0602545,0.1250769988);(139.0395191,2.111550008);(149.023869,1.450294999);(151.0031336,0.5798068408);(151.0395191,1.330870908);(153.0187836,1.120147934);(153.0551691,9.50448592);(155.0344337,0.9740225399);(155.0708192,0.6147094075);(165.0187836,6.478857015);(179.0344337,7.807219736);(181.0500838,12.51927255);(193.0500838,1.552581264);(195.0293483,3.919425111);(211.0606485,25.00487697) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00273965,1.317428802);(31.01838972,0.4913002239);(55.01838972,1.272777199);(56.99765427,13.56303182);(59.01330434,0.5487600608);(69.03403978,0.985702032);(79.01838972,7.718921376);(80.99765427,0.6322903138);(81.03403978,4.490840668);(83.01330434,0.757446039);(95.01330434,3.870037519);(97.0289544,0.7685548531);(107.0133043,0.8022881596);(109.0289544,1.238228517);(123.008219,1.414344129);(123.0446045,5.793537913);(125.023869,1.162142448);(125.0602545,1.14353939);(137.023869,20.25224337);(139.0395191,5.881908731);(149.023869,3.207523172);(151.0031336,0.5588689365);(151.0395191,1.400108025);(153.0551691,4.68220149);(155.0344337,1.036033683);(165.0187836,7.134611135);(178.9980482,0.5267801465);(179.0344337,2.840540615);(181.0500838,1.817014348);(193.0500838,1.14027797);(195.0293483,1.550716922) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (123.04406,36.05);(123.04406,36.05);(153.05462,10.34);(153.05462,10.34);(153.05462,10.34);(153.05462,10.34);(153.05462,10.34);(153.05462,10.34);(153.05462,10.34);(155.07027,41.62);(155.07027,41.62);(155.07027,41.62);(155.07027,41.62);(155.07027,41.62);(181.04954,24.28);(181.04954,24.28);(181.04954,24.28);(181.04954,24.28);(181.04954,24.28);(181.04954,24.28);(181.04954,24.28);(181.04954,24.28);(181.04954,24.28);(195.06519,31.06);(195.06519,31.06);(195.06519,31.06);(195.06519,31.06);(195.06519,31.06);(195.06519,31.06);(195.06519,31.06);(195.06519,31.06);(213.07575,100.0);(213.07575,100.0);(213.07575,100.0);(213.07575,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (41.00219,22.22);(43.01784,11.26);(59.01276,10.7);(123.04406,6.67);(123.04406,6.67);(125.05971,5.9);(125.05971,5.9);(125.05971,5.9);(125.05971,5.9);(149.02332,7.35);(149.02332,7.35);(153.05462,10.53);(153.05462,10.53);(153.05462,10.53);(153.05462,10.53);(153.05462,10.53);(153.05462,10.53);(153.05462,10.53);(155.07027,7.31);(155.07027,7.31);(155.07027,7.31);(155.07027,7.31);(155.07027,7.31);(181.04954,20.7);(181.04954,20.7);(181.04954,20.7);(181.04954,20.7);(181.04954,20.7);(181.04954,20.7);(181.04954,20.7);(181.04954,20.7);(181.04954,20.7);(195.06519,23.11);(195.06519,23.11);(195.06519,23.11);(195.06519,23.11);(195.06519,23.11);(195.06519,23.11);(195.06519,23.11);(195.06519,23.11);(213.07575,100.0);(213.07575,100.0);(213.07575,100.0);(213.07575,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,56.88);(41.03858,18.29);(43.01784,63.33);(53.00219,16.91);(55.01784,46.88);(55.01784,46.88);(57.03349,63.18);(57.03349,63.18);(59.04914,50.83);(67.01784,22.87);(71.01276,18.06);(71.04914,19.11);(71.04914,19.11);(81.03349,78.1);(83.04914,27.03);(85.02841,29.61);(85.02841,29.61);(99.04406,23.01);(99.04406,23.01);(99.04406,23.01);(109.02841,23.84);(109.02841,23.84);(109.02841,23.84);(111.04406,35.46);(111.04406,35.46);(111.04406,35.46);(111.04406,35.46);(123.04406,28.14);(123.04406,28.14);(125.02332,68.65);(125.02332,68.65);(125.05971,28.65);(125.05971,28.65);(125.05971,28.65);(125.05971,28.65);(127.03897,100.0);(129.05462,35.74);(129.05462,35.74);(139.03897,33.45);(139.03897,33.45);(139.03897,33.45);(139.03897,33.45);(141.05462,22.55);(141.05462,22.55);(141.05462,22.55);(141.05462,22.55);(153.05462,40.69);(153.05462,40.69);(153.05462,40.69);(153.05462,40.69);(153.05462,40.69);(153.05462,40.69);(153.05462,40.69);(157.04954,16.86);(181.04954,26.08);(181.04954,26.08);(181.04954,26.08);(181.04954,26.08);(181.04954,26.08);(181.04954,26.08);(181.04954,26.08);(181.04954,26.08);(181.04954,26.08);(183.06519,20.94);(183.06519,20.94);(183.06519,20.94);(183.06519,20.94);(183.06519,20.94);(183.06519,20.94);(195.06519,18.1);(195.06519,18.1);(195.06519,18.1);(195.06519,18.1);(195.06519,18.1);(195.06519,18.1);(195.06519,18.1);(195.06519,18.1);(197.04445,36.14);(197.04445,36.14);(197.04445,36.14);(197.04445,36.14);(197.04445,36.14);(197.04445,36.14);(211.0601,57.74) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (137.02442,7.2);(137.02442,7.2);(137.02442,7.2);(137.02442,7.2);(137.02442,7.2);(153.05572,13.72);(153.05572,13.72);(153.05572,13.72);(153.05572,13.72);(211.0612,100.0);(211.0612,100.0);(211.0612,100.0);(211.0612,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (80.9982,62.5);(83.01385,34.38);(85.0295,54.56);(85.0295,54.56);(97.0295,27.02);(97.0295,27.02);(97.0295,27.02);(97.0295,27.02);(97.0295,27.02);(123.04515,18.0);(123.04515,18.0);(123.04515,18.0);(125.02442,38.45);(125.02442,38.45);(125.02442,38.45);(125.02442,38.45);(127.04007,18.32);(137.02442,100.0);(137.02442,100.0);(137.02442,100.0);(137.02442,100.0);(137.02442,100.0);(139.04007,46.91);(139.04007,46.91);(139.04007,46.91);(139.04007,46.91);(149.02442,35.5);(149.02442,35.5);(149.02442,35.5);(151.00368,25.83);(151.04007,81.33);(151.04007,81.33);(151.04007,81.33);(151.04007,81.33);(153.01933,24.02);(155.03498,37.12);(163.00368,22.39);(165.01933,77.21);(165.01933,77.21);(179.03498,64.97);(179.03498,64.97);(179.03498,64.97);(179.03498,64.97);(179.03498,64.97);(181.05063,50.91);(181.05063,50.91);(181.05063,50.91);(181.05063,50.91);(181.05063,50.91);(181.05063,50.91);(181.05063,50.91);(181.05063,50.91);(211.0612,59.31);(211.0612,59.31);(211.0612,59.31);(211.0612,59.31) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,22.97);(55.01894,100.0);(57.03459,59.64);(69.03459,82.52);(71.01385,16.66);(71.01385,16.66);(80.9982,44.97);(83.01385,26.64);(85.0295,15.05);(85.0295,15.05);(95.01385,19.99);(95.01385,19.99);(95.01385,19.99);(97.0295,34.5);(97.0295,34.5);(97.0295,34.5);(97.0295,34.5);(97.0295,34.5);(125.02442,19.78);(125.02442,19.78);(125.02442,19.78);(125.02442,19.78);(131.07137,26.01);(137.02442,14.23);(137.02442,14.23);(137.02442,14.23);(137.02442,14.23);(137.02442,14.23);(209.04555,63.79);(209.04555,63.79) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Papaya | Fruit, Tropical fruits | Publications | Show |
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