PhytoHub: Showing entry for Protocatechuic aldehyde

Protocatechuic aldehyde

Identification

PhytoHub ID

PHUB000631

Name

Protocatechuic aldehyde

Systematic Name

Not Available

Synonyms

3,4-Dihydroxybenzoic aldehyde

CAS Number

Not Available

Average Mass

138.122

Monoisotopic Mass

138.031694053

Chemical Formula

C₇H₆O₃

IUPAC Name

3,4-dihydroxybenzaldehyde

InChI Key

IBGBGRVKPALMCQ-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H

SMILES

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

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.43e+01 g/l
LogS (ALOGPS): -0.99
LogP (ALOGPS): 0.89
Hydrogen Acceptors: 3
Hydrogen Donors: 2
Rotatable Bond Count: 1
Polar Surface Area: 57.53
Refractivity: 36.6038
Polarizability: 12.865164462048813
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -6.3251866246434325
pKa (strongest acidic): 7.459808177531965
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: 8768
ChEBI: 50205
PeakForestCompound: 000492

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: Hydroxybenzaldehydes
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzoyl derivatives", "Catechols", "Hydrocarbon derivatives", "Organic oxides"]
External Descriptor Annotations: ["an aryl aldehyde", "dihydroxybenzaldehyde"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzenoid", "Benzoyl", "Catechol", "Hydrocarbon derivative", "Hydroxybenzaldehyde", "Monocyclic benzene moiety", "Organic oxide", "Phenol"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(51.99436552,1.023640034);(63.99436552,1.322540913);(65.00219012,1.794852363);(66.01001472,1.093838999);(68.02566392,1.693070017);(69.03348852,1.032905273);(78.01001472,1.170760893);(79.01783932,1.158699038);(79.98927962,1.054079241);(80.02566392,0.826486744);(80.99710422,1.287359041);(81.03348852,1.219564443);(82.00492882,1.177612163);(84.02057802,1.078475535);(85.02840262,0.8644191484);(94.00492882,1.982106753);(95.01275342,1.36796645);(96.02057802,1.214582648);(97.02840262,1.139590336);(106.0049288,1.509381899);(107.0127534,1.426165816);(108.020578,7.951500774);(109.0284026,8.695120289);(110.0362272,9.362726852);(120.020578,7.858114019);(121.0284026,4.875829866);(123.0076675,1.036651246);(136.0154921,1.263192918);(137.0233167,3.892905904);(138.0311413,26.4960481);(139.0345415,2.129812285)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.168129893);(59.03115062,0.8105171688);(65.00219012,1.103216683);(71.03115062,0.8633581652);(73.04679982,11.7373861);(74.04796012,1.004323953);(75.02606472,1.127263382);(79.01783932,0.9835435544);(81.03348852,1.438644065);(89.04171392,1.13849748);(91.05736312,0.9978740236);(113.0417139,1.313337588);(115.0573631,1.32497858);(165.036628,0.9091746313);(166.0444526,0.928903772);(169.0679264,0.7945223114);(180.0601018,1.510055991);(181.0679264,3.312134902);(192.0601018,0.8954244893);(193.0679264,0.9234130224);(195.0471913,3.795563568);(208.0550159,1.148929196);(209.0628405,4.784918021);(210.0706651,2.821205497);(211.0784897,2.429736984);(239.091801,1.251212176);(254.1152748,0.8861924907);(266.0788905,1.146683382);(267.0867151,6.16921467);(268.0885084,1.477963112);(282.1101889,1.433584478)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(23.99945142,0.5988196555);(39.99436552,0.7498698667);(51.99436552,1.211362408);(63.99436552,1.13590482);(65.00219012,1.541563993);(66.01001472,0.9394771683);(68.02566392,1.454145104);(78.01001472,1.005543896);(79.01783932,0.9894054231);(79.98927962,0.7881092734);(80.02566392,0.7098534852);(80.99710422,0.9057723497);(81.03348852,1.624905676);(82.00492882,0.9855106033);(84.02057802,0.8808290585);(85.02840262,0.6900440819);(94.00492882,1.389043266);(95.01275342,0.9119328059);(96.02057802,0.8672546011);(97.02840262,0.8475724775);(106.0049288,1.296378931);(107.0127534,1.233921773);(108.020578,6.829390281);(109.0284026,5.443367087);(110.0362272,8.282600419);(120.020578,4.905134387);(121.0284026,3.487723465);(123.0076675,0.8486234425);(137.0233167,1.526421578);(138.0311413,23.55555421);(139.0345415,1.893448734)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(285.0408,538.0);(286.0438,74.0);(287.0458,11.0);(447.0938,999.0);(448.0971,187.0);(449.0992,36.0);(515.0809,21.0);(592.0145,13.0);(895.1983,86.0);(896.2012,42.0);(897.2057,13.0);(917.179,12.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(285.0408,538.0);(286.0438,74.0);(287.0458,11.0);(447.0938,999.0);(448.0971,187.0);(449.0992,36.0);(515.0809,21.0);(592.0145,13.0);(895.1983,86.0);(896.2012,42.0);(897.2057,13.0);(917.179,12.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(285.0408,538.0);(286.0438,74.0);(287.0458,11.0);(447.0938,999.0);(448.0971,187.0);(449.0992,36.0);(515.0809,21.0);(592.0145,13.0);(895.1983,86.0);(896.2012,42.0);(897.2057,13.0);(917.179,12.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(136.0159,69.0);(137.0239,999.0);(138.0271,74.0);(151.0029,17.0);(192.9591,14.0);(220.9757,23.0);(299.0131,48.0);(325.9717,31.0);(326.9721,27.0);(327.9677,557.0);(328.9702,81.0);(329.971,16.0);(487.9796,11.0);(509.9639,12.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(109.029,77.0);(137.0237,999.0);(138.0268,68.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(108.0205,343.0);(109.0305,214.0);(119.0151,217.0);(136.0166,514.0);(137.0239,999.0);(138.0265,127.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(137.0243,999.0);(138.0278,63.0);(151.0029,22.0);(153.019,24.0);(327.9662,112.0);(666.0181,33.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(136.0159,69.0);(137.0239,999.0);(138.0271,74.0);(151.0029,17.0);(192.9591,14.0);(220.9757,23.0);(299.0131,48.0);(325.9717,31.0);(326.9721,27.0);(327.9677,557.0);(328.9702,81.0);(329.971,16.0);(487.9796,11.0);(509.9639,12.0)
LC-MS/MS	LC-ESI-TOF	negative	Not Available	View Spectrum	(109.029,7.707708);(137.0237,100.0);(138.0268,6.806807)
LC-MS/MS	LC-ESI-TOF	negative	Not Available	View Spectrum	(108.0205,34.334334);(109.0305,21.421421);(119.0151,21.721722);(136.0166,51.451451);(137.0239,100.0);(138.0265,12.712713)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(109.029,7.71);(137.0237,100.0);(138.0268,6.81)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(108.0205,34.33);(109.0305,21.42);(119.0151,21.72);(136.0166,51.45);(137.0239,100.0);(138.0265,12.71)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(109.029,0.07707708);(137.0237,1.0);(138.0268,0.06806807)
LC-MS/MS	LC-ESI-QTOF	Negative	medium	View Spectrum	(108.0205,0.34334334);(109.0305,0.21421421);(119.0151,0.21721722);(136.0166,0.51451451);(137.0239,1.0);(138.0265,0.12712713)
LC-MS/MS	LC-ESI-UNKNOWN	Negative	low	View Spectrum	(109.029,0.077);(137.024,1.0);(138.027,0.068)
LC-MS/MS	LC-ESI-UNKNOWN	Negative	medium	View Spectrum	(108.02,0.343);(109.03,0.214);(119.015,0.217);(136.017,0.515);(137.024,1.0);(138.026,0.127)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(19.01838972,0.026938136);(27.0234751,0.0020757347);(31.01838972,0.0119106895);(43.01838972,0.0295603347);(45.03403978,0.0035902536);(47.04968984,0.0068374704);(51.0234751,0.0020314063);(55.01838972,0.1479896172);(56.99765427,0.0008899855);(57.03403978,0.0669770448);(59.04968984,0.0251669063);(67.01838972,0.044304849);(73.0289544,0.032881691);(79.01838972,0.0346252132);(80.99765427,0.0915028449);(81.03403978,0.0575065505);(83.01330434,0.3075024172);(83.04968984,0.0245719737);(85.0289544,0.1984768856);(91.01838972,0.0080773978);(92.99765427,0.1104336688);(95.01330434,0.1993537555);(97.0289544,0.3685025723);(104.9976543,0.0063775686);(107.0133043,0.2556686322);(109.0289544,4.689701593);(111.008219,0.3015680415);(113.023869,0.0954050117);(121.0289544,0.9092322034);(123.008219,0.2072378849);(139.0395191,91.73310167)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(19.01838972,0.0400288532);(27.0234751,0.0649758862);(31.01838972,0.2315628322);(43.01838972,0.820632353);(45.03403978,0.2171970248);(47.04968984,0.0465805737);(51.0234751,0.188170763);(53.03912516,0.0556650432);(55.01838972,0.8118163746);(57.03403978,0.4880236028);(59.04968984,0.1994032488);(67.01838972,0.7890705757);(73.0289544,0.049011822);(79.01838972,0.89065871);(80.99765427,0.7481099613);(81.03403978,1.150466211);(83.01330434,0.8175966548);(83.04968984,1.251114543);(85.0289544,0.6467318572);(91.01838972,0.2422394939);(92.99765427,0.3737374489);(95.01330434,0.6599884494);(97.0289544,0.8587343176);(104.9976543,0.0366986589);(107.0133043,1.119712764);(109.0289544,16.88607044);(111.008219,0.3390711698);(113.023869,0.2479196112);(121.0289544,1.262833062);(123.008219,0.80532827);(139.0395191,67.66084942)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(19.01838972,0.1450359245);(27.0234751,1.384152313);(43.01838972,1.244313492);(45.03403978,0.063341613);(47.04968984,0.1449910341);(51.0234751,15.00803881);(53.03912516,4.282833687);(55.01838972,7.463693679);(56.99765427,0.1114202213);(57.03403978,1.079495954);(59.04968984,0.1189532872);(67.01838972,6.92258388);(73.0289544,0.1692565302);(79.01838972,9.668549294);(80.99765427,2.868690284);(81.03403978,4.670165671);(83.01330434,3.886839925);(83.04968984,2.060437637);(85.0289544,0.8596661563);(91.01838972,2.312889721);(92.99765427,3.98102097);(95.01330434,3.673792137);(97.0289544,3.232550266);(104.9976543,0.5420090258);(107.0133043,1.90824411);(109.0289544,12.95999417);(111.008219,0.9617940281);(113.023869,0.4033916739);(121.0289544,3.97152881);(123.008219,0.5998973315);(139.0395191,3.300428364)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(19.01838972,0.026938136);(27.0234751,0.0020757347);(31.01838972,0.0119106895);(43.01838972,0.0295603347);(45.03403978,0.0035902536);(47.04968984,0.0068374704);(51.0234751,0.0020314063);(55.01838972,0.1479896172);(56.99765427,0.0008899855);(57.03403978,0.0669770448);(59.04968984,0.0251669063);(67.01838972,0.044304849);(73.0289544,0.032881691);(79.01838972,0.0346252132);(80.99765427,0.0915028449);(81.03403978,0.0575065505);(83.01330434,0.3075024172);(83.04968984,0.0245719737);(85.0289544,0.1984768856);(91.01838972,0.0080773978);(92.99765427,0.1104336688);(95.01330434,0.1993537555);(97.0289544,0.3685025723);(104.9976543,0.0063775686);(107.0133043,0.2556686322);(109.0289544,4.689701593);(111.008219,0.3015680415);(113.023869,0.0954050117);(121.0289544,0.9092322034);(123.008219,0.2072378849);(139.0395191,91.73310167)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(19.01838972,0.0400288532);(27.0234751,0.0649758862);(31.01838972,0.2315628322);(43.01838972,0.820632353);(45.03403978,0.2171970248);(47.04968984,0.0465805737);(51.0234751,0.188170763);(53.03912516,0.0556650432);(55.01838972,0.8118163746);(57.03403978,0.4880236028);(59.04968984,0.1994032488);(67.01838972,0.7890705757);(73.0289544,0.049011822);(79.01838972,0.89065871);(80.99765427,0.7481099613);(81.03403978,1.150466211);(83.01330434,0.8175966548);(83.04968984,1.251114543);(85.0289544,0.6467318572);(91.01838972,0.2422394939);(92.99765427,0.3737374489);(95.01330434,0.6599884494);(97.0289544,0.8587343176);(104.9976543,0.0366986589);(107.0133043,1.119712764);(109.0289544,16.88607044);(111.008219,0.3390711698);(113.023869,0.2479196112);(121.0289544,1.262833062);(123.008219,0.80532827);(139.0395191,67.66084942)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(19.01838972,0.1450359245);(27.0234751,1.384152313);(43.01838972,1.244313492);(45.03403978,0.063341613);(47.04968984,0.1449910341);(51.0234751,15.00803881);(53.03912516,4.282833687);(55.01838972,7.463693679);(56.99765427,0.1114202213);(57.03403978,1.079495954);(59.04968984,0.1189532872);(67.01838972,6.92258388);(73.0289544,0.1692565302);(79.01838972,9.668549294);(80.99765427,2.868690284);(81.03403978,4.670165671);(83.01330434,3.886839925);(83.04968984,2.060437637);(85.0289544,0.8596661563);(91.01838972,2.312889721);(92.99765427,3.98102097);(95.01330434,3.673792137);(97.0289544,3.232550266);(104.9976543,0.5420090258);(107.0133043,1.90824411);(109.0289544,12.95999417);(111.008219,0.9617940281);(113.023869,0.4033916739);(121.0289544,3.97152881);(123.008219,0.5998973315);(139.0395191,3.300428364)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.1718064636);(25.00782503,0.0001208468);(27.0234751,0.0000244631);(29.00273965,0.3675521868);(41.00273965,0.0834363228);(43.01838972,0.0449134988);(45.03403978,0.0110862987);(49.00782503,0.000420521);(51.0234751,0.0014553633);(53.00273965,0.0958468689);(55.01838972,0.0946263081);(56.99765427,0.0092146918);(57.03403978,0.0081860918);(65.00273965,0.0321639701);(71.01330434,0.0052589167);(77.00273965,0.0047148864);(79.01838972,0.2298806618);(80.99765427,0.1429898446);(81.03403978,0.0701642775);(83.01330434,0.1112663963);(89.00273965,0.0006981045);(92.99765427,0.0713535161);(95.01330434,0.6167160146);(104.9976543,0.0245146244);(107.0133043,0.5654914832);(108.9925689,0.0646848458);(111.008219,0.2296968789);(119.0133043,0.4013018059);(120.9925689,0.1426484747);(137.023869,96.39776537)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.0642601544);(25.00782503,0.0078162601);(27.0234751,0.0018723917);(29.00273965,0.7312632355);(41.00273965,0.5408849782);(43.01838972,0.0987563566);(45.03403978,0.0281835048);(49.00782503,0.0204250744);(51.0234751,0.0507955091);(53.00273965,0.4407721461);(55.01838972,0.5021151779);(56.99765427,0.0240777392);(57.03403978,0.0453182555);(65.00273965,0.4997634558);(71.01330434,0.130029025);(77.00273965,0.0748583871);(79.01838972,2.101993702);(80.99765427,0.5066127278);(81.03403978,0.6666532794);(83.01330434,0.7419940095);(89.00273965,0.00439185);(92.99765427,1.584679196);(95.01330434,3.758295742);(104.9976543,0.6059381584);(107.0133043,2.321202131);(108.9925689,0.4560308281);(111.008219,0.5192787);(119.0133043,1.062029156);(120.9925689,1.512643605);(137.023869,80.89706526)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(17.00273965,0.2859412474);(25.00782503,0.3351018736);(27.0234751,0.2486099311);(29.00273965,5.104209094);(41.00273965,4.65779376);(43.01838972,0.2671588302);(45.03403978,0.1943842657);(49.00782503,0.7343027686);(51.0234751,0.4031200703);(53.00273965,9.384867994);(55.01838972,1.186167659);(56.99765427,1.528534309);(57.03403978,0.3748558084);(65.00273965,9.921877263);(71.01330434,0.2246891015);(77.00273965,2.737786123);(79.01838972,4.692938544);(80.99765427,4.512505419);(81.03403978,0.6367467007);(83.01330434,6.358099969);(89.00273965,0.8531646967);(92.99765427,5.402438049);(95.01330434,9.670168863);(104.9976543,2.395520493);(107.0133043,9.949216245);(108.9925689,0.164951091);(111.008219,0.3104968213);(119.0133043,4.34862275);(120.9925689,0.0985699264);(137.023869,13.01716034)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.1718064636);(25.00782503,0.0001208468);(27.0234751,0.0000244631);(29.00273965,0.3675521868);(41.00273965,0.0834363228);(43.01838972,0.0449134988);(45.03403978,0.0110862987);(49.00782503,0.000420521);(51.0234751,0.0014553633);(53.00273965,0.0958468689);(55.01838972,0.0946263081);(56.99765427,0.0092146918);(57.03403978,0.0081860918);(65.00273965,0.0321639701);(71.01330434,0.0052589167);(77.00273965,0.0047148864);(79.01838972,0.2298806618);(80.99765427,0.1429898446);(81.03403978,0.0701642775);(83.01330434,0.1112663963);(89.00273965,0.0006981045);(92.99765427,0.0713535161);(95.01330434,0.6167160146);(104.9976543,0.0245146244);(107.0133043,0.5654914832);(108.9925689,0.0646848458);(111.008219,0.2296968789);(119.0133043,0.4013018059);(120.9925689,0.1426484747);(137.023869,96.39776537)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.0642601544);(25.00782503,0.0078162601);(27.0234751,0.0018723917);(29.00273965,0.7312632355);(41.00273965,0.5408849782);(43.01838972,0.0987563566);(45.03403978,0.0281835048);(49.00782503,0.0204250744);(51.0234751,0.0507955091);(53.00273965,0.4407721461);(55.01838972,0.5021151779);(56.99765427,0.0240777392);(57.03403978,0.0453182555);(65.00273965,0.4997634558);(71.01330434,0.130029025);(77.00273965,0.0748583871);(79.01838972,2.101993702);(80.99765427,0.5066127278);(81.03403978,0.6666532794);(83.01330434,0.7419940095);(89.00273965,0.00439185);(92.99765427,1.584679196);(95.01330434,3.758295742);(104.9976543,0.6059381584);(107.0133043,2.321202131);(108.9925689,0.4560308281);(111.008219,0.5192787);(119.0133043,1.062029156);(120.9925689,1.512643605);(137.023869,80.89706526)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(17.00273965,0.2859412474);(25.00782503,0.3351018736);(27.0234751,0.2486099311);(29.00273965,5.104209094);(41.00273965,4.65779376);(43.01838972,0.2671588302);(45.03403978,0.1943842657);(49.00782503,0.7343027686);(51.0234751,0.4031200703);(53.00273965,9.384867994);(55.01838972,1.186167659);(56.99765427,1.528534309);(57.03403978,0.3748558084);(65.00273965,9.921877263);(71.01330434,0.2246891015);(77.00273965,2.737786123);(79.01838972,4.692938544);(80.99765427,4.512505419);(81.03403978,0.6367467007);(83.01330434,6.358099969);(89.00273965,0.8531646967);(92.99765427,5.402438049);(95.01330434,9.670168863);(104.9976543,2.395520493);(107.0133043,9.949216245);(108.9925689,0.164951091);(111.008219,0.3104968213);(119.0133043,4.34862275);(120.9925689,0.0985699264);(137.023869,13.01716034)

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 Protocatechuic aldehyde