PhytoHub: Showing entry for Gallic aldehyde

Gallic aldehyde

Identification

PhytoHub ID

PHUB000612

Name

Gallic aldehyde

Systematic Name

Not Available

Synonyms

3,4,5-Trihydroxybenzoic aldehyde

CAS Number

Not Available

Average Mass

154.121

Monoisotopic Mass

154.026608673

Chemical Formula

C₇H₆O₄

IUPAC Name

3,4,5-trihydroxybenzaldehyde

InChI Key

RGZHEOWNTDJLAQ-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C7H6O4/c8-3-4-1-5(9)7(11)6(10)2-4/h1-3,9-11H

SMILES

OC1=CC(C=O)=CC(O)=C1O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 6.81e+00 g/l
LogS (ALOGPS): -1.35
LogP (ALOGPS): 0.73
Hydrogen Acceptors: 4
Hydrogen Donors: 3
Rotatable Bond Count: 1
Polar Surface Area: 77.76
Refractivity: 38.5847
Polarizability: 13.77161479082542
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -6.032416396166855
pKa (strongest acidic): 6.962812589931787
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: 83651
Chemistry Dashboard: DTXSID10159917
Phenol-Explorer: 726
FooDB (Compounds): FDB000820
PeakForestCompound: 000474

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Miscellaneous polyphenols
Sub-class: Not Available

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Phenols
Super-class: Benzenoids
Sub-class: Benzenetriols and derivatives
Direct Parent Name: Pyrogallols and derivatives
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzoyl derivatives", "Hydrocarbon derivatives", "Hydroxybenzaldehydes", "Organic oxides", "Polyols"]
External Descriptor Annotations: Not Available
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aldehyde", "Aromatic homomonocyclic compound", "Aryl-aldehyde", "Benzaldehyde", "Benzoyl", "Hydrocarbon derivative", "Hydroxybenzaldehyde", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Polyol", "Pyrogallol derivative"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(39.99436552,1.024874262);(42.01001472,0.7686864909);(51.99436552,1.498949026);(53.00219012,0.7407461504);(54.01001472,0.8667277128);(68.02566392,1.200974617);(70.00492882,0.688772602);(71.01275342,0.7768681392);(72.02057802,0.7537860591);(84.99201832,0.5853864722);(94.00492882,1.742735034);(95.01275342,0.754468557);(96.02057802,0.8077183028);(97.02840262,1.618492624);(97.99984292,0.9832484093);(98.03622722,0.6869608709);(112.0154921,0.6630611692);(113.0233167,0.7653074875);(123.0076675,0.7620188668);(124.0154921,8.695753315);(125.0188871,0.5990356675);(125.0233167,6.886784499);(126.0311413,10.73050209);(127.0345488,0.7424256865);(136.0154921,7.961423529);(137.0188815,0.637568448);(137.0233167,5.243357284);(152.0104062,1.009764662);(153.0182308,3.138221891);(154.0260554,33.92564143);(155.0294594,2.739738646)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(39.99436552,0.8619820677);(42.01001472,0.6465124508);(51.99436552,1.49606957);(53.00219012,0.6236079115);(54.01001472,0.7289711272);(56.02566392,0.6635824395);(57.03348852,0.5780666759);(68.02566392,1.010093259);(70.00492882,0.5792999724);(71.01275342,0.6533937184);(72.02057802,0.6339802744);(94.00492882,1.465746974);(96.02057802,0.6793405968);(97.02840262,1.359154497);(97.99984292,0.8269721744);(98.03622722,0.5777761955);(113.0233167,0.6436705018);(123.0076675,0.6409045703);(124.0154921,7.313661491);(125.0233167,5.795421009);(126.0311413,9.025009922);(127.0345488,0.6244255048);(136.0154921,5.636538358);(137.0233167,4.007777666);(152.0104062,0.6463845974);(153.0182308,1.736393386);(154.0260554,28.66817574);(155.0294594,2.315160619)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(51.99436552,0.6578364714);(57.01550142,0.8812405155);(59.03115062,1.114128849);(71.03115062,1.268271204);(73.04679982,13.82267144);(74.04796012,1.182753972);(75.02606472,0.7169828353);(75.06244902,1.279702581);(89.04171392,0.6653986002);(125.0233167,1.152508762);(136.0154921,0.6384589112);(137.0233167,0.8358766375);(152.0104062,1.213949326);(153.0182308,4.730012132);(153.036628,0.7577930372);(154.0260554,4.999804664);(155.03388,2.601945023);(179.0158929,0.7145277615);(181.0315421,1.67373228);(183.0471913,3.178956202);(195.0471913,1.136854143);(196.0550159,1.334682761);(197.0628405,1.85684547);(198.0706651,1.558385853);(208.0550159,1.490869509);(209.0628405,1.06005577);(210.0342808,1.047339944);(211.0421054,7.267229132);(212.0442594,1.123000524);(225.0577546,1.392025979);(226.0655792,3.759632578)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.00219012,0.7304195166);(43.01783932,1.147681657);(57.01550142,1.027481706);(59.03115062,1.47145578);(69.03348852,0.7765555067);(71.03115062,1.392594838);(73.04679982,14.84958591);(74.04796012,1.270623178);(75.02606472,1.006401677);(75.06244902,1.405146787);(89.04171392,1.061587774);(91.05736312,0.7803391482);(95.01275342,0.8510883551);(97.02840262,0.8904594803);(125.0233167,1.113922093);(137.0233167,1.003819501);(152.0104062,1.332948);(153.0182308,5.386487777);(154.0260554,5.495423486);(155.03388,2.992001283);(181.0315421,1.403628559);(183.0471913,3.746734745);(196.0550159,0.8329545789);(197.0628405,1.435375847);(198.0706651,1.495087828);(210.0342808,1.150006556);(211.0421054,9.16521011);(212.0442594,1.416294377);(225.0577546,1.528480806);(226.0655792,4.404036014);(227.0678253,0.7318335481)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(53.00219012,0.8780040953);(55.01783932,0.9070759059);(59.03115062,0.9925711083);(71.03115062,1.371787809);(73.04679982,16.75351664);(74.04796012,1.433535365);(74.05462442,0.96582337);(75.02606472,0.8609683758);(75.06244902,1.384152217);(89.04171392,1.243562067);(91.05736312,1.030801548);(115.0573631,0.8492897426);(169.0679264,1.318539316);(197.0628405,1.171464382);(211.0421054,3.255953187);(224.04993,1.175130386);(225.0577546,4.646082898);(226.0655792,2.904333583);(227.0734038,2.565901667);(253.0710659,0.9370042569);(255.0867151,2.313795505);(268.0945397,1.673644335);(269.1023643,1.768983757);(270.1101889,2.280341385);(280.0945397,1.051467436);(282.0738046,1.00704388);(283.0816292,7.524801209);(284.0834263,1.805543011);(297.0972784,1.337990107);(298.105103,3.815625197);(299.1069774,0.959971592)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9954047806);(53.00219012,0.9816880013);(55.01783932,0.9855424777);(59.03115062,1.105434433);(71.03115062,0.905880652);(73.04679982,11.93849369);(74.04796012,1.021531973);(75.06244902,0.9140456742);(89.04171392,1.123882071);(97.02840262,0.9901096355);(115.0573631,1.145694198);(153.036628,1.066801669);(155.0522772,0.8519791183);(169.0679264,0.9658810145);(208.0550159,0.9702409216);(209.0628405,1.40213428);(211.0421054,4.478689327);(224.04993,1.40682381);(225.0577546,5.46954977);(226.059997,0.9080730143);(226.0655792,3.237712192);(227.0734038,2.855638532);(255.0867151,3.404935751);(268.0945397,0.857523414);(270.1101889,1.6931081);(282.0738046,1.330033057);(283.0816292,8.422162365);(284.0834263,2.02086088);(285.0808665,0.8494400948);(297.0972784,0.8835618329);(298.105103,1.86704695)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.9620344819);(73.01041552,1.311768632);(73.04679982,14.01787581);(74.04796012,1.199456874);(75.02606472,0.8278473337);(75.06244902,0.8285248925);(87.02606472,0.9804588588);(115.0573631,2.841076208);(153.036628,1.013111761);(167.0522772,1.734765732);(169.0679264,3.050011159);(201.0761518,1.932364668);(269.1023643,1.546704638);(280.0945397,0.8850391468);(281.1023643,0.9126991792);(283.0816292,4.508133109);(284.0834263,1.081706745);(296.0894538,1.135382941);(297.0972784,4.859501282);(298.0991502,1.221870917);(298.105103,3.394553134);(299.1069774,0.8540342428);(299.1129276,2.184488259);(327.1262389,1.973572234);(342.1497127,0.8812302323);(354.1133284,1.140357203);(355.121153,8.044392179);(356.1227805,2.617338105);(357.1204253,1.264116642);(369.1368022,0.7576520175);(370.1446268,1.550229266)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.03857442,0.8256511272);(55.05422362,1.231188819);(57.06987282,2.577588883);(59.03115062,1.194546932);(59.08552202,0.8764713779);(115.0937474,0.8922619696);(152.0104062,0.7697971852);(153.0182308,4.464905139);(154.0260554,4.129920134);(155.03388,4.01409785);(157.0495292,0.7972172823);(185.0628405,0.9975263208);(197.0264562,1.975311943);(210.0342808,1.091539624);(211.0421054,39.58687011);(212.0442594,6.117335104);(212.04993,2.226032457);(213.0416681,2.053322553);(213.0577546,2.343836662);(253.089053,2.241175393)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,1.271142967);(57.06987282,2.661235979);(59.03115062,1.229702363);(59.08552202,0.9044581908);(115.0937474,0.9230633207);(153.0182308,4.458144823);(154.0260554,4.260673727);(155.03388,4.425875957);(185.0628405,1.026883449);(197.0264562,1.927915518);(210.0342808,0.9952830424);(211.0421054,41.15946001);(212.0442594,6.360346469);(212.04993,2.30551368);(213.0416681,2.134890868);(213.0577546,2.4255282);(253.089053,2.2527086)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,2.083628865);(56.06204822,1.019816594);(57.06987282,3.920600893);(58.07769742,0.7564397064);(59.08552202,1.26906977);(75.02606472,0.8250222697);(115.0937474,2.435850647);(131.0886615,0.7976847621);(157.1043107,0.7761419626);(209.0264562,0.919505094);(211.0421054,4.276002087);(211.114874,0.9076227201);(267.0503308,2.433530489);(267.1047022,3.86292946);(268.1071492,0.7745376064);(268.1125268,0.8123792722);(269.06598,7.7462749);(269.1203514,2.843857789);(270.0676948,1.769649263);(271.065059,0.7609051536);(271.0816292,3.115738073);(295.1180135,0.8556043707);(297.1336627,2.112791674);(311.1129276,2.500187892);(325.1285768,5.671570417);(326.1305793,1.556434858);(326.1364014,1.00936106);(327.144226,1.928522522);(354.2040841,0.7729689886);(367.1755244,2.573409147);(368.1776864,0.794950222)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.815331776);(55.05422362,1.471768274);(57.06987282,2.571339941);(59.08552202,0.914888316);(73.01041552,0.6859380489);(97.02840262,0.8109945455);(115.0937474,1.693693995);(131.0886615,0.7400347956);(193.0315421,0.8329615645);(209.0264562,1.090339243);(211.0421054,5.613452258);(212.0442594,0.8674433835);(251.1097881,0.9844729978);(267.0503308,2.795186192);(267.1047022,2.620207022);(269.06598,9.094376018);(269.1203514,2.287111532);(270.0676948,2.077625185);(271.065059,0.8933271373);(271.0816292,3.228302582);(272.08335,0.7384796797);(297.1336627,2.696014782);(298.1356044,0.7086708709);(311.1129276,3.15378445);(312.1148676,0.8292356864);(325.1285768,5.078572339);(326.1305793,1.393699881);(326.1364014,0.9823980396);(327.144226,1.813227604);(366.1676998,0.8043963018);(367.1755244,2.163060101)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,1.072217671);(57.06987282,2.533765816);(73.01041552,0.8371121342);(115.0937474,2.06713986);(131.0886615,0.9061452413);(157.1043107,1.592048419);(159.1199599,0.79382468);(209.0992248,0.8134160075);(211.114874,1.65108845);(243.1230994,1.225902792);(325.1285768,5.377115006);(326.1305793,1.475628197);(381.1368022,2.865102367);(381.1911736,2.99502221);(382.1385449,0.9971980233);(382.1933811,0.9596151222);(383.1524514,10.59715729);(383.2068228,1.694979062);(384.154198,3.691517056);(385.1519929,1.745996735);(385.1681006,2.976529864);(386.1698511,1.037766516);(411.2201341,1.203756335);(425.199399,2.237979877);(426.2012974,0.8567694874);(439.2150482,4.272628478);(440.2169913,1.684806758);(440.2228728,0.8325728498);(441.2306974,1.420532505);(481.2619958,2.502476034);(482.2640586,1.073080437)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(19.01838972,0.0271273221);(43.01838972,0.0204812081);(45.03403978,0.0033154916);(55.01838972,0.0177172212);(56.99765427,0.0329273683);(57.03403978,0.0000274701);(59.01330434,0.0229225848);(67.01838972,0.0011197976);(69.03403978,0.0003325389);(73.0289544,0.0179480764);(80.99765427,0.049141257);(81.03403978,0.0006621406);(83.01330434,0.0357471313);(92.99765427,0.0192827826);(95.01330434,0.0367605361);(97.0289544,0.0392438605);(99.04460446,0.0066056991);(101.023869,0.0301241085);(107.0133043,0.0219336986);(111.008219,0.2736761127);(113.023869,0.0867490694);(123.008219,0.7183386972);(125.023869,4.823898649);(137.023869,0.9128884905);(139.0031336,0.2018417671);(155.0344337,92.59918692)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(19.01838972,0.0432623347);(43.01838972,0.9234988405);(45.03403978,0.4146669317);(55.01838972,0.7488958781);(56.99765427,1.357940706);(57.03403978,0.1674978432);(59.01330434,0.8290394493);(67.01838972,0.1387491054);(69.03403978,0.0330480238);(73.0289544,0.1613240367);(80.99765427,0.8259146858);(81.03403978,0.056221476);(83.01330434,0.5361765997);(92.99765427,0.1637158525);(95.01330434,0.1881497464);(97.0289544,1.473301122);(99.04460446,0.8765341096);(101.023869,0.0692355442);(107.0133043,0.1412720771);(111.008219,0.3766441083);(113.023869,0.2145015028);(123.008219,0.8585457545);(125.023869,11.94149589);(137.023869,1.371789099);(139.0031336,0.8180055119);(155.0344337,75.27057377)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(19.01838972,0.2040263574);(43.01838972,2.778479631);(45.03403978,0.2518937131);(55.01838972,6.057655101);(56.99765427,1.014757521);(57.03403978,0.0904157206);(59.01330434,0.6887810039);(67.01838972,9.03913493);(69.03403978,4.003657234);(73.0289544,0.2021388616);(80.99765427,7.095498644);(81.03403978,5.213737727);(83.01330434,5.148077937);(92.99765427,4.035567904);(95.01330434,6.854861794);(97.0289544,3.959639704);(99.04460446,0.9117112993);(101.023869,0.3633793021);(107.0133043,3.390380459);(111.008219,3.148774761);(113.023869,0.6602882773);(123.008219,3.032270529);(125.023869,19.58424949);(137.023869,5.740848044);(139.0031336,0.6248919671);(155.0344337,5.904882087)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.1726278536);(29.00273965,0.3678311263);(41.00273965,0.0712825689);(43.01838972,0.0229681702);(53.00273965,0.0150058139);(55.01838972,0.0016464008);(56.99765427,0.0080085797);(65.00273965,0.0008816436);(67.01838972,0.0005594259);(71.01330434,0.0673554528);(73.0289544,0.0092411621);(79.01838972,0.0007096626);(80.99765427,0.3211904232);(92.99765427,0.0048456261);(95.01330434,0.4219776466);(97.0289544,0.0539873708);(99.00821896,0.0239621915);(104.9976543,0.0018885256);(108.9925689,0.0426002572);(111.008219,0.1200809633);(120.9925689,0.0563465511);(123.008219,0.6619138769);(135.008219,0.4014241986);(136.9874835,0.1371918762);(153.0187836,97.01447263)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.0668108414);(29.00273965,0.7506134394);(41.00273965,0.5106618305);(43.01838972,0.0726450624);(53.00273965,0.9359918164);(55.01838972,0.1083983634);(56.99765427,0.143337829);(65.00273965,0.0238060431);(67.01838972,0.0161679122);(71.01330434,0.8781788199);(73.0289544,0.071184818);(79.01838972,0.0105461527);(80.99765427,0.9734536096);(92.99765427,0.0391585585);(95.01330434,2.671390003);(97.0289544,0.3029622439);(99.00821896,0.2717860025);(104.9976543,0.00549051);(108.9925689,0.7915450977);(111.008219,1.089712141);(120.9925689,0.5064861942);(123.008219,2.039945298);(135.008219,1.083475523);(136.9874835,1.360235232);(153.0187836,85.27601666)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(17.00273965,0.3322889481);(29.00273965,4.674947528);(41.00273965,5.270629447);(43.01838972,1.075548911);(53.00273965,16.15692099);(55.01838972,1.838856245);(56.99765427,3.8359954);(65.00273965,1.077247645);(67.01838972,0.5698290005);(71.01330434,1.410559616);(73.0289544,0.3644190649);(79.01838972,0.4365742551);(80.99765427,13.95244479);(92.99765427,1.209554573);(95.01330434,7.456964989);(97.0289544,0.7418949158);(99.00821896,1.90110633);(104.9976543,1.042010385);(108.9925689,2.25535894);(111.008219,2.511761661);(120.9925689,3.126654795);(123.008219,7.497468542);(135.008219,4.740754624);(136.9874835,0.0496835319);(153.0187836,16.47052488)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(109.02841,74.57);(109.02841,74.57);(109.02841,74.57);(109.02841,74.57);(127.03897,27.37);(127.03897,27.37);(127.03897,27.37);(127.03897,27.37);(127.03897,27.37);(127.03897,27.37);(137.02332,100.0);(137.02332,100.0);(137.02332,100.0);(137.02332,100.0);(137.02332,100.0);(137.02332,100.0);(137.02332,100.0);(137.02332,100.0);(137.02332,100.0);(137.02332,100.0);(137.02332,100.0);(137.02332,100.0);(155.03389,75.28);(155.03389,75.28);(155.03389,75.28);(155.03389,75.28)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(67.01784,11.87);(69.03349,14.57);(69.03349,14.57);(79.01784,10.76);(81.03349,14.45);(81.03349,14.45);(99.04406,19.35);(99.04406,19.35);(99.04406,19.35);(109.02841,100.0);(109.02841,100.0);(109.02841,100.0);(109.02841,100.0);(127.03897,63.43);(127.03897,63.43);(127.03897,63.43);(127.03897,63.43);(127.03897,63.43);(127.03897,63.43);(137.02332,21.0);(137.02332,21.0);(137.02332,21.0);(137.02332,21.0);(137.02332,21.0);(137.02332,21.0);(137.02332,21.0);(137.02332,21.0);(137.02332,21.0);(137.02332,21.0);(137.02332,21.0);(137.02332,21.0);(155.03389,52.05);(155.03389,52.05);(155.03389,52.05);(155.03389,52.05)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,100.0);(41.03858,28.9);(43.01784,24.33);(53.00219,12.17);(55.01784,22.93);(65.00219,13.84);(67.01784,72.52);(69.03349,28.5);(69.03349,28.5);(79.01784,23.34)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(153.01933,100.0);(153.01933,100.0);(153.01933,100.0);(153.01933,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(41.00329,14.85);(53.00329,11.0);(55.01894,15.25);(67.01894,12.33);(83.01385,12.87);(83.01385,12.87);(83.01385,12.87);(95.01385,13.36);(95.01385,13.36);(95.01385,13.36);(97.0295,28.81);(97.0295,28.81);(97.0295,28.81);(107.01385,13.93);(107.01385,13.93);(107.01385,13.93);(125.02442,81.5);(125.02442,81.5);(125.02442,81.5);(125.02442,81.5);(125.02442,81.5);(125.02442,81.5);(135.00877,15.48);(135.00877,15.48);(135.00877,15.48);(153.01933,100.0);(153.01933,100.0);(153.01933,100.0);(153.01933,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,49.15);(53.00329,100.0);(55.01894,25.65);(56.9982,17.76);(65.00329,22.91);(67.01894,44.29);(97.0295,12.28);(97.0295,12.28);(97.0295,12.28)

Food Sources

No food source information available

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

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Showing entry for Gallic aldehyde