5-hydroxymethyl-2-furaldehyde
precursor
Showing entry for 5-hydroxymethyl-2-furaldehyde
Identification
- PhytoHub ID
- PHUB002506
- Name
- 5-hydroxymethyl-2-furaldehyde
- Systematic Name
- Not Available
- Synonyms
- 5-hydroxymethylfurfural
- CAS Number
- 67-47-0
- Average Mass
- 126.111
- Monoisotopic Mass
- 126.031694053
- Chemical Formula
- C6H6O3
- IUPAC Name
- Not Available
- InChI Key
- NOEGNKMFWQHSLB-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2
- SMILES
[H]C(=O)C1=CC=C(CO)O1
- Structure
Structure for 5-hydroxymethyl-2-furaldehyde
Calculated Properties
- Solubility (ALOGPS)
- 3.11e+01 g/l
- LogS (ALOGPS)
- -0.61
- LogP (ALOGPS)
- -0.17
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Not Available
- Class
- Not Available
- 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
- Aryl-aldehydes
- Alternative Parent Names
- ["Aromatic alcohols", "Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Primary alcohols"]
- External Descriptor Annotations
- ["a small molecule", "arenecarbaldehyde", "furans", "primary alcohol"]
- Substituent Names
- ["Alcohol", "Aromatic alcohol", "Aromatic heteromonocyclic compound", "Aryl-aldehyde", "Furan", "Heteroaromatic compound", "Hydrocarbon derivative", "Organic oxide", "Organoheterocyclic compound", "Oxacycle", "Primary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| GC-MS | GC-MS | Not Available | Not Available | View Spectrum | (70.0,0.009);(71.0,0.016);(72.0,0.014);(76.0,0.019);(77.0,0.024);(78.0,0.064);(79.0,0.095);(80.0,0.176);(81.0,0.038);(82.0,0.006);(83.0,0.065);(84.0,0.026);(85.0,0.026);(86.0,0.01);(87.0,0.004);(88.0,0.004);(89.0,0.363);(90.0,0.03);(91.0,0.023);(92.0,0.004);(93.0,0.012);(94.0,0.027);(95.0,0.04);(96.0,0.024);(97.0,0.016);(98.0,0.008);(99.0,0.015);(100.0,0.005);(101.0,0.009);(102.0,0.002);(103.0,0.007);(104.0,0.001);(105.0,0.01);(106.0,0.196);(107.0,0.1);(108.0,0.022);(109.0,0.02);(110.0,0.032);(111.0,0.155);(112.0,0.015);(113.0,0.007);(114.0,0.001);(115.0,0.002);(116.0,0.005);(117.0,0.001);(118.0,0.001);(119.0,0.002);(120.0,0.004);(121.0,0.003);(122.0,0.069);(123.0,0.102);(124.0,0.012);(125.0,0.021);(126.0,0.019);(127.0,0.006);(128.0,0.002);(129.0,0.005);(130.0,0.001);(131.0,0.001);(132.0,0.001);(133.0,0.007);(134.0,0.002);(135.0,0.002);(136.0,0.01);(137.0,0.006);(138.0,1.0);(139.0,0.09);(140.0,0.026);(141.0,0.006);(142.0,0.006);(143.0,0.002);(144.0,0.0);(145.0,0.0);(146.0,0.0);(150.0,0.004);(151.0,0.007);(152.0,0.173);(153.0,0.058);(154.0,0.029);(155.0,0.006);(156.0,0.001);(157.0,0.008);(158.0,0.001);(159.0,0.001);(160.0,0.0);(161.0,0.0);(162.0,0.001);(163.0,0.0);(164.0,0.002);(165.0,0.001);(166.0,0.007);(167.0,0.012);(168.0,0.247);(169.0,0.125);(170.0,0.026);(171.0,0.005);(172.0,0.028);(173.0,0.003);(174.0,0.002);(175.0,0.0);(178.0,0.0);(179.0,0.001);(180.0,0.064);(181.0,0.023);(182.0,0.009);(183.0,0.002);(184.0,0.008);(185.0,0.004);(186.0,0.001);(187.0,0.0);(188.0,0.0);(189.0,0.0);(190.0,0.0);(191.0,0.0);(192.0,0.0);(193.0,0.0);(194.0,0.001);(195.0,0.002);(196.0,0.045);(197.0,0.009);(198.0,0.018);(199.0,0.004);(200.0,0.001);(203.0,0.0);(204.0,0.0);(205.0,0.0);(206.0,0.0);(207.0,0.0);(208.0,0.0);(209.0,0.0);(210.0,0.0);(211.0,0.0);(212.0,0.074);(213.0,0.01);(214.0,0.004);(215.0,0.0);(216.0,0.0);(217.0,0.0);(218.0,0.0);(220.0,0.0);(223.0,0.0);(226.0,0.019);(227.0,0.161);(228.0,0.025);(229.0,0.008);(230.0,0.001);(231.0,0.0);(243.0,0.0);(244.0,0.0);(311.0,0.0);(336.0,0.0);(352.0,0.0);(377.0,0.0);(420.0,0.0);(434.0,0.0);(445.0,0.0);(477.0,0.0);(510.0,0.0);(563.0,0.0);(570.0,0.0);(600.0,0.0) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (14.0,1.3);(15.0,3.41);(17.0,2.42);(18.0,9.33);(25.0,0.92);(26.0,4.99);(27.0,9.05);(28.0,8.35);(29.0,31.07);(30.0,2.22);(31.0,10.15);(36.0,0.87);(37.0,7.64);(38.0,13.83);(39.0,43.79);(40.0,4.34);(41.0,77.76);(42.0,7.12);(43.0,5.96);(44.0,2.91);(45.0,1.62);(49.0,2.51);(50.0,10.12);(51.0,14.43);(52.0,9.18);(53.0,16.33);(54.0,1.67);(55.0,3.52);(56.0,2.41);(57.0,1.5);(58.0,1.02);(59.0,3.08);(66.0,2.43);(67.0,1.89);(68.0,4.89);(69.0,35.12);(70.0,2.14);(71.0,1.07);(79.0,3.03);(80.0,2.94);(81.0,8.64);(82.0,0.85);(84.0,17.41);(85.0,2.44);(86.0,1.11);(95.0,3.45);(97.0,99.99);(98.0,5.91);(99.0,1.13);(102.0,0.86);(109.0,17.67);(110.0,1.88);(113.0,0.99);(123.0,3.0);(124.0,0.81);(125.0,13.33);(126.0,78.05);(127.0,19.33);(128.0,1.67) | |
| GC-MS | GC-MS | Not Available | Not Available | View Spectrum | (70.0,0.009);(71.0,0.016);(72.0,0.014);(76.0,0.019);(77.0,0.024);(78.0,0.064);(79.0,0.095);(80.0,0.176);(81.0,0.038);(82.0,0.006);(83.0,0.065);(84.0,0.026);(85.0,0.026);(86.0,0.01);(87.0,0.004);(88.0,0.004);(89.0,0.363);(90.0,0.03);(91.0,0.023);(92.0,0.004);(93.0,0.012);(94.0,0.027);(95.0,0.04);(96.0,0.024);(97.0,0.016);(98.0,0.008);(99.0,0.015);(100.0,0.005);(101.0,0.009);(102.0,0.002);(103.0,0.007);(104.0,0.001);(105.0,0.01);(106.0,0.196);(107.0,0.1);(108.0,0.022);(109.0,0.02);(110.0,0.032);(111.0,0.155);(112.0,0.015);(113.0,0.007);(114.0,0.001);(115.0,0.002);(116.0,0.005);(117.0,0.001);(118.0,0.001);(119.0,0.002);(120.0,0.004);(121.0,0.003);(122.0,0.069);(123.0,0.102);(124.0,0.012);(125.0,0.021);(126.0,0.019);(127.0,0.006);(128.0,0.002);(129.0,0.005);(130.0,0.001);(131.0,0.001);(132.0,0.001);(133.0,0.007);(134.0,0.002);(135.0,0.002);(136.0,0.01);(137.0,0.006);(138.0,1.0);(139.0,0.09);(140.0,0.026);(141.0,0.006);(142.0,0.006);(143.0,0.002);(144.0,0.0);(145.0,0.0);(146.0,0.0);(150.0,0.004);(151.0,0.007);(152.0,0.173);(153.0,0.058);(154.0,0.029);(155.0,0.006);(156.0,0.001);(157.0,0.008);(158.0,0.001);(159.0,0.001);(160.0,0.0);(161.0,0.0);(162.0,0.001);(163.0,0.0);(164.0,0.002);(165.0,0.001);(166.0,0.007);(167.0,0.012);(168.0,0.247);(169.0,0.125);(170.0,0.026);(171.0,0.005);(172.0,0.028);(173.0,0.003);(174.0,0.002);(175.0,0.0);(178.0,0.0);(179.0,0.001);(180.0,0.064);(181.0,0.023);(182.0,0.009);(183.0,0.002);(184.0,0.008);(185.0,0.004);(186.0,0.001);(187.0,0.0);(188.0,0.0);(189.0,0.0);(190.0,0.0);(191.0,0.0);(192.0,0.0);(193.0,0.0);(194.0,0.001);(195.0,0.002);(196.0,0.045);(197.0,0.009);(198.0,0.018);(199.0,0.004);(200.0,0.001);(203.0,0.0);(204.0,0.0);(205.0,0.0);(206.0,0.0);(207.0,0.0);(208.0,0.0);(209.0,0.0);(210.0,0.0);(211.0,0.0);(212.0,0.074);(213.0,0.01);(214.0,0.004);(215.0,0.0);(216.0,0.0);(217.0,0.0);(218.0,0.0);(220.0,0.0);(223.0,0.0);(226.0,0.019);(227.0,0.161);(228.0,0.025);(229.0,0.008);(230.0,0.001);(231.0,0.0);(243.0,0.0);(244.0,0.0);(311.0,0.0);(336.0,0.0);(352.0,0.0);(377.0,0.0);(420.0,0.0);(434.0,0.0);(445.0,0.0);(477.0,0.0);(510.0,0.0);(563.0,0.0);(570.0,0.0);(600.0,0.0) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,1.764913777);(26.01510062,1.543689791);(27.02292522,2.004725861);(30.01001472,0.9335080612);(31.01783932,2.231646993);(39.02292522,1.267975494);(41.00219012,1.09675125);(43.01783932,2.163441147);(51.02292522,1.052017777);(51.99436552,1.172535095);(53.00219012,1.032761066);(54.01001472,1.431442907);(56.02566392,1.36106702);(63.99436552,1.499496361);(65.00219012,1.396212011);(66.01001472,2.067326696);(67.01783932,2.70844669);(68.02566392,2.322958519);(69.03348852,0.937273912);(70.04131312,1.25034692);(80.99710422,0.912396057);(94.00492882,2.465042506);(95.01275342,2.65072268);(96.02057802,3.651684001);(98.03622722,1.336699077);(108.020578,9.440670533);(109.0284026,5.403397592);(124.0154921,1.717126459);(125.0233167,3.138685511);(126.0311413,13.58988932);(127.0345488,0.9402619581) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,1.127322142);(55.01783932,0.7580420594);(57.01550142,0.7474265966);(59.03115062,1.513585898);(67.01783932,0.9572375915);(71.03115062,2.271617143);(73.04679982,12.41086414);(74.04796012,1.061950934);(74.05462442,1.687289838);(75.02606472,1.688840262);(75.06244902,2.480555398);(89.04171392,3.679667898);(90.04953852,0.7938710029);(91.05736312,1.326141752);(95.01275342,1.289332219);(103.0573631,0.9834279868);(108.020578,1.41290632);(109.0284026,11.04438268);(110.0317994,0.7583450811);(115.0573631,0.7405774225);(125.0233167,2.161028732);(126.0311413,1.265711144);(127.0389659,1.328995899);(127.0573631,1.162728782);(141.0730123,1.617709314);(155.0522772,0.7760546191);(169.0679264,1.246765782);(182.0393667,0.7188630896);(183.0471913,4.26105592);(197.0628405,0.9554172203);(198.0706651,1.939645895) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.764913777);(26.01510062,1.543689791);(27.02292522,2.004725861);(30.01001472,0.9335080612);(31.01783932,2.231646993);(39.02292522,1.267975494);(41.00219012,1.09675125);(43.01783932,2.163441147);(51.02292522,1.052017777);(51.99436552,1.172535095);(53.00219012,1.032761066);(54.01001472,1.431442907);(56.02566392,1.36106702);(63.99436552,1.499496361);(65.00219012,1.396212011);(66.01001472,2.067326696);(67.01783932,2.70844669);(68.02566392,2.322958519);(69.03348852,0.937273912);(70.04131312,1.25034692);(80.99710422,0.912396057);(94.00492882,2.465042506);(95.01275342,2.65072268);(96.02057802,3.651684001);(98.03622722,1.336699077);(108.020578,9.440670533);(109.0284026,5.403397592);(124.0154921,1.717126459);(125.0233167,3.138685511);(126.0311413,13.58988932);(127.0345488,0.9402619581) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.764913777);(26.01510062,1.543689791);(27.02292522,2.004725861);(30.01001472,0.9335080612);(31.01783932,2.231646993);(39.02292522,1.267975494);(41.00219012,1.09675125);(43.01783932,2.163441147);(51.02292522,1.052017777);(51.99436552,1.172535095);(53.00219012,1.032761066);(54.01001472,1.431442907);(56.02566392,1.36106702);(63.99436552,1.499496361);(65.00219012,1.396212011);(66.01001472,2.067326696);(67.01783932,2.70844669);(68.02566392,2.322958519);(69.03348852,0.937273912);(70.04131312,1.25034692);(80.99710422,0.912396057);(94.00492882,2.465042506);(95.01275342,2.65072268);(96.02057802,3.651684001);(98.03622722,1.336699077);(108.020578,9.440670533);(109.0284026,5.403397592);(124.0154921,1.717126459);(125.0233167,3.138685511);(126.0311413,13.58988932);(127.0345488,0.9402619581) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.000446579);(29.03912516,0.0000702106);(31.01838972,0.0683287809);(33.03403978,0.0682921115);(41.03912516,0.0009217312);(43.01838972,0.0004238656);(45.03403978,0.0003740483);(51.0234751,0.0176574511);(53.03912516,0.0095467275);(55.01838972,0.0628448204);(56.99765427,0.0155091292);(59.01330434,0.0084046339);(61.0289544,0.0552125875);(67.01838972,0.4613202536);(69.03403978,0.0556675154);(71.04968984,0.0566358456);(73.0289544,0.1829149385);(79.01838972,0.0068609175);(83.01330434,0.0455601259);(85.0289544,0.0764490299);(91.01838972,0.0825514009);(95.01330434,1.787891339);(97.0289544,1.778470795);(99.00821896,0.0500497816);(109.0289544,14.17046908);(127.0395191,80.9371263) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,0.0468920461);(29.03912516,0.0152799888);(31.01838972,0.330646114);(33.03403978,0.3262796875);(41.03912516,0.0725494181);(43.01838972,0.370918988);(45.03403978,0.3569451924);(51.0234751,1.362150649);(53.03912516,0.6722695052);(55.01838972,0.0593944751);(56.99765427,0.0116467363);(59.01330434,0.0154016761);(61.0289544,0.002882966);(67.01838972,3.88988169);(69.03403978,5.125332337);(71.04968984,1.122009858);(73.0289544,0.0333588503);(79.01838972,0.0418087578);(83.01330434,0.2641682431);(85.0289544,1.129806469);(91.01838972,0.0873930297);(95.01330434,6.371546837);(97.0289544,6.230699594);(99.00821896,0.3107500069);(109.0289544,22.49677804);(127.0395191,49.25320884) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,3.090633596);(29.03912516,0.0989882706);(31.01838972,0.7793149748);(33.03403978,0.2723331958);(41.03912516,1.013292528);(43.01838972,0.0356764337);(45.03403978,0.0126424263);(51.0234751,4.092878448);(53.03912516,1.470909394);(55.01838972,14.58317923);(56.99765427,1.204269697);(59.01330434,0.4260654861);(61.0289544,0.3153006651);(67.01838972,20.17382879);(69.03403978,1.040290724);(71.04968984,0.2794642578);(73.0289544,1.124080505);(79.01838972,1.984180396);(83.01330434,17.64497915);(85.0289544,3.9308866);(91.01838972,2.90194073);(95.01330434,12.94447093);(97.0289544,4.184454419);(99.00821896,0.0342654391);(109.0289544,5.493739315);(127.0395191,0.8679343914) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.0313589835);(25.00782503,0.0011530714);(27.0234751,0.000127303);(29.00273965,0.8611164864);(31.01838972,0.8605701643);(39.0234751,0.0012843417);(41.00273965,3.580426542);(43.01838972,0.1864518798);(49.00782503,0.0161216622);(51.0234751,0.0031842699);(53.00273965,0.0223697412);(56.99765427,0.2164227441);(65.00273965,1.684353761);(67.01838972,0.5186033547);(69.03403978,0.0272212254);(71.01330434,0.2281530505);(77.00273965,0.0006147201);(80.99765427,0.0134557807);(83.01330434,0.0056102375);(89.00273965,0.001086093);(92.99765427,1.428790957);(95.01330434,1.425190372);(96.99256889,0.0195848495);(99.00821896,0.0404373949);(107.0133043,2.538750138);(125.023869,86.28756088) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,0.3902400804);(25.00782503,1.329141357);(27.0234751,1.587392256);(29.00273965,0.91554441);(31.01838972,0.8996762087);(39.0234751,0.4069732011);(41.00273965,0.6013535349);(43.01838972,0.6380817023);(49.00782503,0.3296874925);(51.0234751,0.1255908996);(53.00273965,0.4543678977);(56.99765427,0.0111909328);(65.00273965,1.83746921);(67.01838972,3.308230573);(69.03403978,1.523839947);(71.01330434,0.1080247551);(77.00273965,0.0409507518);(80.99765427,0.0317580826);(83.01330434,0.0351713357);(89.00273965,0.0217054211);(92.99765427,16.23525109);(95.01330434,15.60630145);(96.99256889,0.0634068691);(99.00821896,0.0228686649);(107.0133043,9.172468023);(125.023869,44.30331385) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (17.00273965,0.0778078189);(25.00782503,2.636346256);(27.0234751,0.5850836373);(29.00273965,3.64163712);(31.01838972,2.788746709);(39.0234751,1.0386856);(41.00273965,2.010223522);(43.01838972,0.4932082192);(49.00782503,2.663067861);(51.0234751,1.317919982);(53.00273965,11.66843871);(56.99765427,1.314268459);(65.00273965,12.66737619);(67.01838972,3.160427846);(69.03403978,0.4611461853);(71.01330434,3.296913143);(77.00273965,0.2492890469);(80.99765427,16.83938838);(83.01330434,3.818482396);(89.00273965,0.2299964275);(92.99765427,14.98582797);(95.01330434,6.082390008);(96.99256889,0.3919564692);(99.00821896,0.099592739);(107.0133043,5.804489777);(125.023869,1.677289521) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (39.02293,23.96);(51.02293,21.0);(53.03858,23.86);(67.01784,18.36);(67.01784,18.36);(69.03349,25.41);(69.03349,25.41);(71.04914,24.19);(71.04914,24.19);(81.03349,100.0);(81.03349,100.0);(95.01276,21.03);(95.01276,21.03);(109.02841,90.51);(109.02841,90.51);(109.02841,90.51);(109.02841,90.51);(109.02841,90.51);(109.02841,90.51);(127.03897,65.98);(127.03897,65.98);(127.03897,65.98);(127.03897,65.98) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (39.02293,37.19);(41.03858,17.24);(43.01784,23.66);(51.02293,35.79);(53.03858,21.07);(67.01784,31.59);(67.01784,31.59);(69.03349,34.95);(69.03349,34.95);(81.03349,100.0);(81.03349,100.0);(91.01784,15.93);(95.01276,28.79);(95.01276,28.79);(109.02841,15.67);(109.02841,15.67);(109.02841,15.67);(109.02841,15.67);(109.02841,15.67);(109.02841,15.67) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,100.0);(41.03858,14.07);(43.01784,17.71);(51.02293,20.99);(53.03858,13.12);(65.00219,11.78);(67.01784,9.86);(67.01784,9.86);(77.00219,10.61);(81.03349,20.9);(81.03349,20.9) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (67.01894,95.38);(67.01894,95.38);(95.01385,100.0);(95.01385,100.0);(95.01385,100.0);(95.01385,100.0);(107.01385,33.25);(107.01385,33.25);(107.01385,33.25);(107.01385,33.25);(107.01385,33.25);(125.02442,78.46);(125.02442,78.46);(125.02442,78.46);(125.02442,78.46) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (65.00329,48.23);(67.01894,100.0);(67.01894,100.0);(77.00329,34.73);(89.00329,25.43);(95.01385,71.73);(95.01385,71.73);(95.01385,71.73);(95.01385,71.73);(107.01385,67.35);(107.01385,67.35);(107.01385,67.35);(107.01385,67.35);(107.01385,67.35);(125.02442,42.13);(125.02442,42.13);(125.02442,42.13);(125.02442,42.13) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (53.00329,36.79);(55.01894,26.77);(65.00329,47.18);(67.01894,100.0);(67.01894,100.0) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Whisky | Beverages, Alcoholic | 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