Cuminaldehyde metabolite 2
Showing entry for Cuminaldehyde metabolite 2
Identification
- PhytoHub ID
- PHUB000977
- Name
- Cuminaldehyde metabolite 2
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 180.203
- Monoisotopic Mass
- 180.078644246
- Chemical Formula
- C10H12O3
- IUPAC Name
- 4-(2-hydroxypropan-2-yl)benzoic acid
- InChI Key
- SLFZJKUFAVHARP-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H12O3/c1-10(2,13)8-5-3-7(4-6-8)9(11)12/h3-6,13H,1-2H3,(H,11,12)
- SMILES
CC(C)(O)C1=CC=C(C=C1)C(O)=O
- Structure
Structure for Cuminaldehyde metabolite 2
Calculated Properties
- Solubility (ALOGPS)
- 1.54e+00 g/l
- LogS (ALOGPS)
- -2.07
- LogP (ALOGPS)
- 1.71
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 57.53
- Refractivity
- 49.1871
- Polarizability
- 18.887216443792695
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.0260484099267284
- pKa (strongest acidic)
- 4.0619619602535915
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- Terpenoid metabolites
- Class
- Monoterpenoid metabolites
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzene and substituted derivatives
- Super-class
- Benzenoids
- Sub-class
- Phenylpropanes
- Direct Parent Name
- Phenylpropanes
- Alternative Parent Names
- ["Aromatic alcohols", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Tertiary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alcohol", "Aromatic alcohol", "Aromatic homomonocyclic compound", "Benzoic acid", "Benzoic acid or derivatives", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenylpropane", "Tertiary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,2.525766953);(27.02292522,2.466050618);(29.03857442,1.340092182);(41.03857442,3.098713304);(43.01783932,4.206762747);(44.99710422,2.105244775);(57.03348852,3.49437759);(58.04131312,1.824293762);(59.04913772,3.674225735);(93.03348852,1.372488043);(95.01275342,1.604027589);(97.02840262,1.424397262);(105.0334885,2.122088045);(107.0127534,3.343236413);(117.0698728,1.229935371);(119.0491377,2.70025733);(119.085522,2.159473636);(121.0647869,5.332242777);(122.0362272,2.736985215);(123.0440518,3.301270902);(134.0726115,1.179584527);(135.0804361,2.014226735);(136.0882607,1.591998705);(145.0647869,2.837262311);(147.0440518,9.839171453);(149.0233167,1.963752524);(162.0675256,5.738902992);(163.0753502,7.01976819);(164.0467905,2.09885205);(165.0546151,9.937678623);(180.0780889,3.716871643) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03912516,0.0380012491);(44.99765427,0.0088553289);(51.0234751,0.0075721845);(53.03912516,0.001914091);(59.04968984,0.0689228751);(67.05477522,0.0341414679);(79.05477522,0.2668890791);(85.06533991,0.0291863688);(93.07042529,0.0153230321);(95.01330434,0.0019640349);(95.04968984,0.0002099505);(97.0289544,0.0711471457);(109.0653399,0.0010493534);(111.08099,0.0107511031);(119.0860754,2.1841711);(121.0653399,0.0258872162);(123.0446045,6.8609645);(135.0446045,0.0229827428);(137.0602545,0.0260889351);(137.09664,1.688486604);(147.0446045,0.5713307542);(153.0551691,0.0299325316);(155.0708192,0.0173882169);(163.0759046,46.02694365);(165.0551691,0.7451803673);(181.0864693,41.24471612) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,0.3723690731);(44.99765427,0.0269924635);(51.0234751,0.1227647747);(53.03912516,0.1366490073);(59.04968984,0.3481947126);(67.05477522,0.0785577506);(79.05477522,2.821507679);(85.06533991,0.0519375698);(93.07042529,0.1094109011);(95.01330434,0.016347108);(95.04968984,0.0015449936);(97.0289544,0.2626873828);(109.0653399,0.0049961151);(111.08099,0.0989941711);(119.0860754,7.563892678);(121.0653399,0.0847859142);(123.0446045,27.27215903);(135.0446045,0.0950666724);(137.0602545,0.064228687);(137.09664,3.541555161);(147.0446045,1.048511394);(153.0551691,0.0317923026);(155.0708192,0.0482606512);(163.0759046,34.3959003);(165.0551691,0.5325190856);(181.0864693,20.86837442) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,0.9626965945);(44.99765427,0.1323204512);(51.0234751,1.677092768);(53.03912516,0.6105026129);(59.04968984,0.3315922031);(67.05477522,0.8727572595);(79.05477522,2.511739026);(85.06533991,0.0354876735);(93.07042529,5.951027473);(95.01330434,0.0625657172);(95.04968984,0.6027074004);(97.0289544,0.9606216863);(109.0653399,0.3059159019);(111.08099,0.4563607176);(119.0860754,37.8994906);(121.0653399,3.320054519);(123.0446045,3.796294356);(135.0446045,1.351909273);(137.0602545,1.061071573);(137.09664,2.244629019);(147.0446045,15.54624474);(153.0551691,0.1480107291);(155.0708192,0.0752018374);(163.0759046,16.35717945);(165.0551691,1.828175765);(181.0864693,0.8983506498) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.1727739294);(25.00782503,0.0008666053);(49.00782503,0.0008839009);(51.0234751,0.0016462274);(57.03403978,0.0340877429);(68.99765427,0.0240293103);(77.03912516,0.3559851875);(83.04968984,0.0362564589);(91.05477522,0.001736009);(93.03403978,0.0000559445);(95.01330434,0.0195721582);(107.0496898,0.0022125508);(109.0653399,0.0174654109);(117.0704253,8.7397202);(119.0496898,0.2299162096);(121.0289544,2.317605876);(135.08099,17.24443434);(145.0289544,0.1204535217);(151.0395191,0.0091509);(153.0551691,0.0471086877);(161.0602545,10.51402769);(163.0395191,0.352341993);(179.0708192,59.75766915) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,0.2595945449);(25.00782503,0.0041697195);(49.00782503,0.0164573849);(51.0234751,0.0311349101);(57.03403978,0.1090549203);(68.99765427,0.017267193);(77.03912516,10.48667467);(83.04968984,0.0377343685);(91.05477522,0.0190726025);(93.03403978,0.0005777665);(95.01330434,0.059014506);(107.0496898,0.0180825662);(109.0653399,0.1473948452);(117.0704253,19.39626562);(119.0496898,0.498908815);(121.0289544,11.39723665);(135.08099,23.28554434);(145.0289544,0.0713495202);(151.0395191,0.0500797095);(153.0551691,0.0583858774);(161.0602545,9.610708933);(163.0395191,0.2917488725);(179.0708192,24.13354167) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (17.00273965,0.6297467966);(25.00782503,0.1699161261);(49.00782503,0.8115572721);(51.0234751,2.004856699);(57.03403978,0.7738141422);(68.99765427,0.8795627148);(77.03912516,23.06663569);(83.04968984,1.073507543);(91.05477522,0.286201227);(93.03403978,0.5998140635);(95.01330434,0.5210518671);(107.0496898,0.1966129761);(109.0653399,3.317255986);(117.0704253,12.64314913);(119.0496898,9.192394981);(121.0289544,11.21386394);(135.08099,22.19488507);(145.0289544,0.4891174477);(151.0395191,0.2119392124);(153.0551691,0.4423620301);(161.0602545,1.444566307);(163.0395191,2.845129447);(179.0708192,4.992059329) |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
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