metabolite

Showing entry for Phloroglucinaldehyde

Identification

PhytoHub ID
PHUB001286
Name
Phloroglucinaldehyde
Systematic Name
2,4,6-trihydroxybenzaldehyde
Synonyms
  • 2,4,6-Trihydroxybenzaldehyde
CAS Number
487-70-7
Average Mass
154.121
Monoisotopic Mass
154.026608673
Chemical Formula
C7H6O4
IUPAC Name
2,4,6-trihydroxybenzaldehyde
InChI Key
BTQAJGSMXCDDAJ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H6O4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-3,9-11H
SMILES
OC1=CC(O)=C(C=O)C(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.00e+00 g/l
LogS (ALOGPS)
-1.29
LogP (ALOGPS)
0.70
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
1
Polar Surface Area
77.76
Refractivity
38.5847
Polarizability
13.719412597583794
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.397152537401682
pKa (strongest acidic)
7.480858379003446
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Phenolic acid metabolites
Sub-class
Benzoic and hippuric acids

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Cyanidin 3-O-glucosidePolyphenolsFlavonoidsAnthocyaninsShow Food Phytochemical

Classyfire Taxonomy

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

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(29.00219012,0.4911182278);(39.99436552,0.5206278641);(43.01783932,0.7751571107);(44.02566392,0.613675724);(45.03348852,0.6908897309);(56.02566392,0.7027274291);(67.98927962,1.064673487);(68.99710422,0.6995610615);(70.00492882,0.4779920086);(71.01275342,0.530479988);(82.00492882,0.7294828111);(84.02057802,0.5281261967);(95.98419372,0.6145981264);(96.99201832,1.069356688);(109.9998429,1.849148708);(111.0076675,1.324778924);(112.0154921,1.13436048);(113.0233167,0.9615464866);(124.0154921,3.028822594);(125.0233167,3.854572165);(126.0311413,8.332228695);(127.0345488,0.5764931179);(136.0154921,9.145319496);(137.0188815,0.7323774619);(137.0233167,5.847055943);(139.0025816,0.6538517409);(152.0104062,1.266287804);(153.0182308,3.483344615);(154.0260554,44.24242215);(155.0294594,3.572892616);(156.0309644,0.48603055)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(59.03115062,0.9042683897);(71.03115062,0.9072633053);(73.04679982,13.25983442);(74.04796012,1.134594126);(75.02606472,1.854723884);(75.06244902,0.7813547712);(115.0573631,2.554257505);(117.0730123,1.037626232);(213.0761518,1.419286895);(229.1074502,1.405930157);(231.1230994,0.791319176);(257.1023643,0.9450801403);(268.0945397,1.598785541);(269.1023643,3.365314153);(270.1041632,0.8072404323);(280.0945397,0.8496936627);(283.0816292,3.831071156);(284.0834263,0.9192487025);(296.0894538,1.070742577);(297.0972784,4.148901806);(298.0991502,1.04319809);(298.105103,3.60422364);(299.1069774,0.9067851601);(299.1129276,2.060119544);(327.1262389,2.01299404);(342.1497127,0.9204671093);(354.1133284,1.075433641);(355.121153,7.54339748);(356.1227805,2.454333556);(357.1204253,1.185389036);(370.1446268,1.397542652)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(39.99436552,1.302154353);(83.01275342,1.097346317);(109.9998429,1.530005954);(124.0154921,2.92340632);(125.0233167,3.720416194);(126.0311413,8.042230692);(136.0154921,7.517027717);(137.0233167,5.148469474);(153.0182308,2.301978432);(154.0260554,43.10540614);(155.0294594,3.481070426)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(39.99436552,1.302154353);(83.01275342,1.097346317);(109.9998429,1.530005954);(124.0154921,2.92340632);(125.0233167,3.720416194);(126.0311413,8.042230692);(136.0154921,7.517027717);(137.0233167,5.148469474);(153.0182308,2.301978432);(154.0260554,43.10540614);(155.0294594,3.481070426)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(27.0234751,0.0000852456);(43.01838972,0.0517320168);(45.03403978,0.0034745178);(67.01838972,0.0019438359);(68.99765427,0.0235726348);(69.03403978,0.0017494576);(71.01330434,0.0224937161);(85.0289544,0.0464338143);(87.04460446,0.007825364);(92.99765427,0.0028408582);(95.01330434,0.0069667621);(111.008219,0.1567504333);(113.023869,0.1551762075);(137.023869,4.315446073);(139.0031336,0.4735416206);(155.0344337,94.72996744)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(27.0234751,0.0045889048);(43.01838972,0.0724974097);(45.03403978,0.1377867495);(67.01838972,0.0148939212);(68.99765427,0.2509907373);(69.03403978,0.1027313467);(71.01330434,0.2729358659);(85.0289544,0.1963958429);(87.04460446,0.3718726197);(92.99765427,0.0176105634);(95.01330434,0.107133223);(111.008219,0.3035659786);(113.023869,0.8590646047);(137.023869,8.788058974);(139.0031336,0.3879196748);(155.0344337,88.11195358)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(27.0234751,0.1962452178);(43.01838972,9.236832082);(45.03403978,0.3890995101);(67.01838972,8.114113803);(68.99765427,3.99322144);(69.03403978,7.245803759);(71.01330434,2.447847917);(85.0289544,2.412129072);(87.04460446,0.5661462379);(92.99765427,2.819398623);(95.01330434,12.69119896);(111.008219,3.637335586);(113.023869,2.684464746);(137.023869,34.47625667);(139.0031336,0.6670838671);(155.0344337,8.42282251)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(41.00273965,0.1522341479);(43.01838972,0.3051448356);(65.00273965,0.0010032223);(67.01838972,0.0023045176);(68.99765427,0.1252346474);(83.01330434,0.1702174304);(85.0289544,0.0696168207);(92.99765427,0.0006837878);(108.9925689,0.0051460684);(111.008219,0.4280734);(135.008219,1.560109173);(136.9874835,0.058147666);(153.0187836,97.12208428)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(41.00273965,0.6962696466);(43.01838972,0.1457730334);(65.00273965,0.0104282307);(67.01838972,0.0210148593);(68.99765427,0.3826071946);(83.01330434,0.6721835481);(85.0289544,0.1754832741);(92.99765427,0.0077308755);(108.9925689,0.0149711127);(111.008219,1.698040889);(135.008219,3.788117488);(136.9874835,0.162469829);(153.0187836,92.22491002)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,13.41616476);(43.01838972,3.980833478);(65.00273965,7.007912605);(67.01838972,6.771850807);(68.99765427,4.872103694);(83.01330434,27.20650384);(85.0289544,6.213259557);(92.99765427,0.2838575753);(108.9925689,3.961214512);(111.008219,6.256837631);(135.008219,5.952849489);(136.9874835,2.065564184);(153.0187836,12.01104787)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(125.02442,43.07);(125.02442,43.07);(125.02442,43.07);(153.01933,100.0);(153.01933,100.0);(153.01933,100.0);(153.01933,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(41.00329,43.96);(83.01385,23.55);(125.02442,100.0);(125.02442,100.0);(125.02442,100.0);(153.01933,50.35);(153.01933,50.35);(153.01933,50.35);(153.01933,50.35)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00329,100.0);(83.01385,11.28);(125.02442,11.83);(125.02442,11.83);(125.02442,11.83)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(137.02332,35.65);(137.02332,35.65);(137.02332,35.65);(137.02332,35.65);(137.02332,35.65);(137.02332,35.65);(155.03389,100.0);(155.03389,100.0);(155.03389,100.0);(155.03389,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(41.00219,15.84);(67.01784,33.43);(67.01784,33.43);(69.03349,21.97);(69.03349,21.97);(83.01276,12.11);(95.01276,18.86);(95.01276,18.86);(95.01276,18.86);(109.02841,21.48);(109.02841,21.48);(109.02841,21.48);(125.02332,13.86);(125.02332,13.86);(127.03897,48.57);(127.03897,48.57);(127.03897,48.57);(137.02332,100.0);(137.02332,100.0);(137.02332,100.0);(137.02332,100.0);(137.02332,100.0);(137.02332,100.0);(155.03389,73.05);(155.03389,73.05);(155.03389,73.05);(155.03389,73.05)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(41.00219,16.06);(43.01784,22.53);(53.00219,100.0);(67.01784,9.88);(67.01784,9.88);(68.99711,29.12);(71.01276,9.05);(95.01276,11.82);(95.01276,11.82);(95.01276,11.82)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Cyanidin 3-O-glucoside Phloroglucinaldehydehumanfeces, serum, urineNot AvailableNot AvailableNot AvailableNot AvailableC7H6O4154.026608673 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Back