metabolite

Showing entry for 4-Methoxybenzaldehyde

Identification

PhytoHub ID
PHUB001268
Name
4-Methoxybenzaldehyde
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
136.15
Monoisotopic Mass
136.052429498
Chemical Formula
C8H8O2
IUPAC Name
4-methoxybenzaldehyde
InChI Key
ZRSNZINYAWTAHE-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
SMILES
COC1=CC=C(C=O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.71e+00 g/l
LogS (ALOGPS)
-1.90
LogP (ALOGPS)
1.64
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
2
Polar Surface Area
26.3
Refractivity
39.105199999999996
Polarizability
14.004704886707895
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.835276846406351
pKa (strongest acidic)
Not Available
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Phenolic acid metabolites
Sub-class
Miscellaneous phenolic acid metabolites

Taxonomy of its Food Phytochemical Precursor(s)

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

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzene and substituted derivatives
Super-class
Benzenoids
Sub-class
Benzoyl derivatives
Direct Parent Name
Benzoyl derivatives
Alternative Parent Names
["Alkyl aryl ethers", "Anisoles", "Benzaldehydes", "Hydrocarbon derivatives", "Methoxybenzenes", "Organic oxides", "Phenoxy compounds"]
External Descriptor Annotations
["aldehyde"]
Substituent Names
["Aldehyde", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Aryl-aldehyde", "Benzaldehyde", "Benzoyl", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
GC-MSEI-BpositiveNot AvailableView Spectrum(39.0,12.31);(51.0,3.8);(64.0,9.12);(65.0,17.66);(77.0,48.22);(78.0,8.21);(92.0,28.11);(93.0,1.18);(107.0,18.32);(118.0,1.08);(134.0,4.12);(135.0,99.99);(136.0,80.36);(137.0,8.98)
GC-MSEI-BpositiveNot AvailableView Spectrum(27.0,1.13);(28.0,1.58);(29.0,1.41);(37.0,1.13);(38.0,3.44);(39.0,8.07);(50.0,5.64);(51.0,6.77);(53.0,1.41);(62.0,2.26);(63.0,7.0);(64.0,7.73);(65.0,7.9);(74.0,2.54);(75.0,1.75);(76.0,2.37);(77.0,33.86);(78.0,3.84);(79.0,2.09);(92.0,14.79);(93.0,1.81);(105.0,1.19);(107.0,18.06);(108.0,2.03);(135.0,99.99);(136.0,71.05);(137.0,6.15)
GC-MSEI-BpositiveNot AvailableView Spectrum(26.0,2.1);(27.0,3.5);(28.0,12.8);(29.0,1.66);(30.0,1.2);(31.0,1.1);(32.0,2.2);(37.0,0.45);(38.0,10.5);(39.0,18.1);(49.0,1.2);(50.0,1.3);(51.0,12.2);(52.0,1.9);(53.0,2.8);(62.0,0.6);(63.0,15.1);(64.0,11.9);(66.0,2.3);(73.0,0.12);(74.0,5.2);(75.0,3.0);(76.0,42.5);(77.0,3.15);(78.0,3.4);(79.0,2.0);(84.0,1.9);(92.0,1.86);(93.0,3.6);(105.0,1.5);(107.0,11.3);(108.0,0.25);(109.0,2.0);(124.0,1.8);(135.0,99.99);(136.0,6.92);(137.0,5.0)
GC-MSEI-BpositiveNot AvailableView Spectrum(15.0,3.39);(27.0,1.9);(29.0,6.22);(37.0,2.47);(38.0,6.62);(39.0,16.43);(50.0,9.44);(51.0,10.6);(52.0,1.46);(53.0,2.04);(61.0,1.71);(62.0,4.09);(63.0,13.55);(64.0,11.79);(65.0,12.63);(66.0,1.57);(74.0,4.31);(75.0,2.63);(76.0,3.6);(77.0,34.65);(78.0,4.25);(79.0,2.31);(92.0,21.0);(93.0,3.01);(105.0,1.12);(107.0,9.68);(108.0,1.52);(135.0,99.99);(136.0,73.7);(137.0,5.4)
GC-MSEI-BpositiveNot AvailableView Spectrum(37.0,8.03);(38.0,21.15);(39.0,54.14);(40.0,3.01);(41.0,3.84);(43.0,2.88);(49.0,4.43);(50.0,35.41);(51.0,42.49);(52.0,6.29);(53.0,9.94);(61.0,6.41);(62.0,12.14);(63.0,36.59);(64.0,26.03);(65.0,48.02);(66.0,6.13);(73.0,4.02);(74.0,12.99);(75.0,8.68);(76.0,47.52);(77.0,90.69);(78.0,40.35);(79.0,36.89);(89.0,4.12);(90.0,25.82);(91.0,26.68);(92.0,40.46);(93.0,14.7);(94.0,13.5);(104.0,28.17);(105.0,21.62);(107.0,14.82);(108.0,3.51);(118.0,37.81);(119.0,30.33);(120.0,8.28);(121.0,18.0);(135.0,51.0);(136.0,99.99);(137.0,10.22);(149.0,7.84)
GC-MSEI-BpositiveNot AvailableView Spectrum(39.0,12.31);(51.0,3.8);(64.0,9.12);(65.0,17.66);(77.0,48.22);(78.0,8.21);(92.0,28.11);(93.0,1.18);(107.0,18.32);(118.0,1.08);(134.0,4.12);(135.0,99.99);(136.0,80.36);(137.0,8.98)
GC-MSEI-BpositiveNot AvailableView Spectrum(27.0,1.13);(28.0,1.58);(29.0,1.41);(37.0,1.13);(38.0,3.44);(39.0,8.07);(50.0,5.64);(51.0,6.77);(53.0,1.41);(62.0,2.26);(63.0,7.0);(64.0,7.73);(65.0,7.9);(74.0,2.54);(75.0,1.75);(76.0,2.37);(77.0,33.86);(78.0,3.84);(79.0,2.09);(92.0,14.79);(93.0,1.81);(105.0,1.19);(107.0,18.06);(108.0,2.03);(135.0,99.99);(136.0,71.05);(137.0,6.15)
GC-MSEI-BpositiveNot AvailableView Spectrum(26.0,2.1);(27.0,3.5);(28.0,12.8);(29.0,1.66);(30.0,1.2);(31.0,1.1);(32.0,2.2);(37.0,0.45);(38.0,10.5);(39.0,18.1);(49.0,1.2);(50.0,1.3);(51.0,12.2);(52.0,1.9);(53.0,2.8);(62.0,0.6);(63.0,15.1);(64.0,11.9);(66.0,2.3);(73.0,0.12);(74.0,5.2);(75.0,3.0);(76.0,42.5);(77.0,3.15);(78.0,3.4);(79.0,2.0);(84.0,1.9);(92.0,1.86);(93.0,3.6);(105.0,1.5);(107.0,11.3);(108.0,0.25);(109.0,2.0);(124.0,1.8);(135.0,99.99);(136.0,6.92);(137.0,5.0)
GC-MSEI-BpositiveNot AvailableView Spectrum(15.0,3.39);(27.0,1.9);(29.0,6.22);(37.0,2.47);(38.0,6.62);(39.0,16.43);(50.0,9.44);(51.0,10.6);(52.0,1.46);(53.0,2.04);(61.0,1.71);(62.0,4.09);(63.0,13.55);(64.0,11.79);(65.0,12.63);(66.0,1.57);(74.0,4.31);(75.0,2.63);(76.0,3.6);(77.0,34.65);(78.0,4.25);(79.0,2.31);(92.0,21.0);(93.0,3.01);(105.0,1.12);(107.0,9.68);(108.0,1.52);(135.0,99.99);(136.0,73.7);(137.0,5.4)
GC-MSEI-BpositiveNot AvailableView Spectrum(37.0,8.03);(38.0,21.15);(39.0,54.14);(40.0,3.01);(41.0,3.84);(43.0,2.88);(49.0,4.43);(50.0,35.41);(51.0,42.49);(52.0,6.29);(53.0,9.94);(61.0,6.41);(62.0,12.14);(63.0,36.59);(64.0,26.03);(65.0,48.02);(66.0,6.13);(73.0,4.02);(74.0,12.99);(75.0,8.68);(76.0,47.52);(77.0,90.69);(78.0,40.35);(79.0,36.89);(89.0,4.12);(90.0,25.82);(91.0,26.68);(92.0,40.46);(93.0,14.7);(94.0,13.5);(104.0,28.17);(105.0,21.62);(107.0,14.82);(108.0,3.51);(118.0,37.81);(119.0,30.33);(120.0,8.28);(121.0,18.0);(135.0,51.0);(136.0,99.99);(137.0,10.22);(149.0,7.84)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(27.02292522,1.238351599);(51.99436552,1.231105893);(53.00219012,1.005458726);(54.01001472,1.252667306);(55.01783932,1.6131292);(63.02292522,1.016872725);(63.99436552,1.364078302);(65.00219012,1.770307898);(66.01001472,1.228395698);(67.01783932,1.094986132);(68.02566392,1.898304828);(69.03348852,1.527279068);(78.01001472,1.104242001);(79.01783932,1.441390815);(80.02566392,1.380227752);(81.03348852,1.231314794);(90.01001472,1.530757733);(91.01783932,2.077204329);(92.02566392,3.259101965);(93.03348852,7.25228026);(95.04913772,1.086654383);(104.0256639,4.365731719);(105.0334885,3.137124947);(106.0413131,9.827715265);(107.0491377,4.459095659);(108.0569623,7.589641254);(120.020578,3.860041422);(121.0284026,6.609577345);(135.0440518,3.131285913);(136.0518764,18.70421472);(137.0552772,1.711460343)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(27.02292522,1.069915264);(51.99436552,1.040053067);(53.00219012,0.9912955153);(54.01001472,1.266263412);(55.01783932,1.552343161);(56.02566392,0.8941790799);(63.02292522,0.8471711608);(63.99436552,1.152389757);(65.00219012,1.486118487);(66.01001472,1.037763461);(67.01783932,0.9199756667);(68.02566392,1.603710752);(69.03348852,1.284582534);(79.01783932,0.9810900621);(80.02566392,1.082412094);(81.03348852,1.027562783);(90.01001472,1.293202546);(91.01783932,1.741039315);(92.02566392,2.753328543);(93.03348852,6.105307987);(95.04913772,0.9180186937);(104.0256639,1.993572873);(105.0334885,2.138132361);(106.0413131,6.683805746);(107.0491377,3.350756035);(108.0569623,5.40663595);(120.020578,3.261009425);(121.0284026,5.624658746);(135.0440518,2.645348004);(136.0518764,16.34489304);(137.0552772,1.495579294)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(38.01553,1.2);(39.02269,23.9);(39.96166,2.4);(41.03905,12.1);(46.99416,1.6);(50.0148,1.7);(51.02263,9.9);(62.01366,3.0);(63.02323,8.1);(65.03887,100.0);(66.04535,1.5);(77.03811,1.6);(79.01831,2.0);(89.03744,2.5);(91.05505,11.2)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(39.02263,4.0);(41.03865,4.7);(43.01774,1.1);(51.47641,8.7);(55.01669,2.0);(58.98832,21.3);(65.03881,100.0);(66.04207,2.2);(79.05466,8.4);(81.0701,9.7);(91.05451,97.7);(102.95134,1.1);(108.05526,1.2);(109.0642,7.1);(119.04808,10.2);(137.05988,50.9)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(53.03895,1.2);(58.9878,1.9);(65.03906,2.3);(79.05353,2.6);(81.07025,3.0);(90.48332,2.8);(91.05433,20.0);(97.99496,3.2);(109.06588,5.9);(119.04928,10.3);(137.0603,100.0)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(27.0234751,0.0002528017);(41.03912516,0.0094745831);(43.01838972,0.0510688798);(51.0234751,0.0046505746);(53.03912516,0.0006755557);(55.01838972,0.0439629182);(57.03403978,0.1063944406);(65.03912516,0.0025369668);(67.01838972,0.0684993661);(71.04968984,0.4435867541);(79.01838972,0.0660291716);(81.03403978,0.121652365);(83.04968984,0.0286081307);(91.01838972,0.0943985721);(92.99765427,0.0001005896);(95.01330434,0.0003731265);(95.04968984,0.2721774711);(107.0496898,1.376588252);(109.0289544,0.4745408806);(111.0446045,0.3186047797);(121.0289544,0.4911470664);(137.0602545,96.02467675)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(27.0234751,0.0176349783);(41.03912516,0.0072059257);(43.01838972,0.5441609618);(51.0234751,0.1169772496);(53.03912516,0.0120760951);(55.01838972,0.2275389887);(57.03403978,0.129800807);(65.03912516,0.035399271);(67.01838972,0.2784285683);(71.04968984,0.1400354903);(79.01838972,0.3216565742);(81.03403978,1.174260574);(83.04968984,0.3867352891);(91.01838972,0.290842491);(92.99765427,0.0075095321);(95.01330434,0.0021746684);(95.04968984,0.9854673713);(107.0496898,1.510475574);(109.0289544,1.452487052);(111.0446045,0.7657474254);(121.0289544,1.382439002);(137.0602545,90.21094611)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(27.0234751,0.415710828);(41.03912516,0.6940164104);(43.01838972,1.350356243);(51.0234751,8.237635727);(53.03912516,0.7829291536);(55.01838972,3.948836627);(57.03403978,0.7661444142);(65.03912516,6.051029214);(67.01838972,2.201962637);(71.04968984,1.411502378);(79.01838972,15.87356229);(81.03403978,8.018743069);(83.04968984,0.3593883704);(91.01838972,12.78389416);(92.99765427,0.3550658276);(95.01330434,0.6508274166);(95.04968984,6.444563609);(107.0496898,10.3867223);(109.0289544,1.966611763);(111.0446045,2.171511112);(121.0289544,9.826833441);(137.0602545,5.30215301)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(15.0234751,0.0666439309);(25.00782503,0.0008149028);(29.00273965,0.0022378694);(31.01838972,0.0028831037);(41.00273965,0.0742402839);(49.00782503,0.0002633696);(51.0234751,0.0001346274);(53.00273965,0.0140756987);(55.01838972,0.271503698);(63.0234751,0.0031462944);(65.00273965,0.0047281406);(69.03403978,0.0129332366);(77.00273965,0.0378404433);(79.01838972,0.0274973706);(81.03403978,0.0120965041);(89.00273965,0.0201292253);(92.99765427,0.0020819494);(93.03403978,0.1636020221);(105.0340398,1.084712017);(107.0133043,0.3525123421);(109.0289544,1.14098059);(119.0133043,1.001320906);(135.0446045,95.70362147)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(15.0234751,0.1913163606);(25.00782503,0.0007044036);(29.00273965,0.0129560431);(31.01838972,0.049603575);(41.00273965,0.1217827632);(49.00782503,0.0168987381);(51.0234751,0.0122867793);(53.00273965,0.1884516099);(55.01838972,0.1420203941);(63.0234751,0.0121734609);(65.00273965,0.0760912764);(69.03403978,0.0701349278);(77.00273965,0.3730055205);(79.01838972,0.488128503);(81.03403978,0.3402414588);(89.00273965,0.4874366796);(92.99765427,0.0750562192);(93.03403978,0.0976811265);(105.0340398,3.738465688);(107.0133043,3.659633464);(109.0289544,2.715192507);(119.0133043,13.41499639);(135.0446045,73.71574212)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(15.0234751,0.2994493016);(25.00782503,0.2380795638);(29.00273965,0.7573654872);(31.01838972,0.1880709715);(41.00273965,0.9315272392);(49.00782503,1.470384429);(51.0234751,1.780200429);(53.00273965,5.868811885);(55.01838972,4.912563564);(63.0234751,0.9437722463);(65.00273965,3.462216743);(69.03403978,0.1881437663);(77.00273965,5.231092393);(79.01838972,5.709826551);(81.03403978,1.471177863);(89.00273965,9.248523069);(92.99765427,1.696274321);(93.03403978,0.4371736096);(105.0340398,10.03988542);(107.0133043,2.53296939);(109.0289544,4.136224285);(119.0133043,34.57211115);(135.0446045,3.884156325)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(135.04515,100.0);(135.04515,100.0);(135.04515,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(55.01894,11.03);(55.01894,11.03);(77.03967,8.51);(107.01385,7.22);(107.05024,48.97);(107.05024,48.97);(107.05024,48.97);(107.05024,48.97);(107.05024,48.97);(119.01385,43.65);(119.01385,43.65);(119.01385,43.65);(135.04515,100.0);(135.04515,100.0);(135.04515,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00329,16.13);(51.02402,9.95);(53.00329,11.45);(65.00329,24.25);(67.01894,25.3);(67.01894,25.3);(77.03967,24.27);(91.01894,10.63);(107.05024,13.32);(107.05024,13.32);(107.05024,13.32);(107.05024,13.32);(107.05024,13.32);(119.01385,100.0);(119.01385,100.0);(119.01385,100.0)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(109.06479,51.92);(109.06479,51.92);(109.06479,51.92);(109.06479,51.92);(109.06479,51.92);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(51.02293,11.63);(63.02293,12.12);(65.03858,19.76);(65.03858,19.76);(81.03349,9.25);(81.03349,9.25);(81.03349,9.25);(83.04914,8.94);(83.04914,8.94);(83.04914,8.94);(91.05423,10.08);(95.04914,19.6);(105.03349,14.2);(105.03349,14.2);(105.03349,14.2);(105.03349,14.2);(107.04914,9.93);(107.04914,9.93);(107.04914,9.93);(107.04914,9.93);(107.04914,9.93);(107.04914,9.93);(107.04914,9.93);(109.06479,44.11);(109.06479,44.11);(109.06479,44.11);(109.06479,44.11);(109.06479,44.11);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(39.02293,12.06);(51.02293,100.0);(53.03858,29.56);(55.01784,9.08);(55.01784,9.08);(63.02293,10.59);(65.00219,8.52);(65.03858,29.93);(65.03858,29.93);(75.02293,11.56);(81.03349,9.28);(81.03349,9.28);(81.03349,9.28);(91.05423,9.88);(107.04914,9.73);(107.04914,9.73);(107.04914,9.73);(107.04914,9.73);(107.04914,9.73);(107.04914,9.73);(107.04914,9.73)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Cyanidin 3-O-glucoside 4-MethoxybenzaldehydehumanfecesNot AvailableNot AvailableNot AvailableNot AvailableC8H8O2136.052429498 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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