2,3-Dihydroxy-p-cymene
Showing entry for 2,3-Dihydroxy-p-cymene
Identification
- PhytoHub ID
- PHUB001787
- Name
- 2,3-Dihydroxy-p-cymene
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 166.22
- Monoisotopic Mass
- 166.099379691
- Chemical Formula
- C10H14O2
- IUPAC Name
- 3-methyl-6-(propan-2-yl)benzene-1,2-diol
- InChI Key
- LYUBXLHGANLIMX-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H14O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h4-6,11-12H,1-3H3
- SMILES
CC(C)C1=CC=C(C)C(O)=C1O
- Structure
Structure for 2,3-Dihydroxy-p-cymene
Calculated Properties
- Solubility (ALOGPS)
- 3.31e+00 g/l
- LogS (ALOGPS)
- -1.70
- LogP (ALOGPS)
- 2.19
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 1
- Polar Surface Area
- 40.46
- Refractivity
- 49.2518
- Polarizability
- 18.678918726713864
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -6.037620061626644
- pKa (strongest acidic)
- 9.886502174920727
- 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
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Carvacrol | Terpenoids | Monoterpenoids | Not Available | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Monoterpenoids
- Direct Parent Name
- Aromatic monoterpenoids
- Alternative Parent Names
- ["1-hydroxy-4-unsubstituted benzenoids", "Catechols", "Cumenes", "Hydrocarbon derivatives", "Meta cresols", "Monocyclic monoterpenoids", "Organooxygen compounds", "Ortho cresols", "Phenylpropanes", "Toluenes"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Aromatic monoterpenoid", "Benzenoid", "Catechol", "Cumene", "Hydrocarbon derivative", "M-cresol", "Monocyclic benzene moiety", "Monocyclic monoterpenoid", "O-cresol", "Organic oxygen compound", "Organooxygen compound", "P-cymene", "Phenol", "Phenylpropane", "Toluene"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (123.0440559,1.854755365);(125.0597059,6.62743212);(137.0960915,0.8217767736);(139.1117415,2.608055059);(149.0960915,1.567012392);(167.1066561,80.00529929) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (39.02292652,1.346147309);(41.03857658,1.660999433);(43.05422664,4.686621733);(55.05422664,1.840802996);(67.05422664,1.255441277);(81.0334912,1.712205672);(93.0334912,1.565481876);(95.04914126,3.28987488);(97.06479133,3.804863716);(107.0855268,1.321461521);(123.0440559,4.080275512);(125.0597059,13.37421778);(127.075356,1.372673335);(135.0804414,1.152048783);(137.0960915,3.949167066);(139.1117415,4.538705629);(151.075356,1.126352043);(167.1066561,28.4084872) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02292652,3.929539133);(41.03857658,4.537921693);(43.05422664,1.868691001);(49.00727645,4.376561447);(51.02292652,2.442989025);(53.03857658,2.952659773);(55.05422664,17.24850691);(57.06987671,6.074563379);(63.02292652,1.374096549);(65.03857658,6.742088953);(67.05422664,4.513766641);(69.0334912,1.416651421);(69.06987671,1.851655489);(79.01784114,1.212280399);(79.05422664,1.863875624);(81.0334912,1.862136937);(81.06987671,1.582790539);(89.03857658,1.694698057);(105.0698767,2.981397696);(107.0855268,3.84788895);(109.1011768,1.230661761);(121.1011768,2.635457939);(149.0960915,1.064952185);(151.075356,1.524654772) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (107.0866239,0.276563411);(123.045153,1.039593166);(135.0815386,0.3549929472);(137.0971886,1.127577411);(147.0815386,0.7800308643);(165.0921032,93.50724852) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (107.0866239,2.366393434);(109.102274,1.887808269);(123.045153,8.913149379);(137.0971886,4.915872822);(147.0815386,1.68522605);(165.0921032,65.21604213) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (39.02402368,1.866974329);(55.0553238,3.561047783);(56.99820285,1.099786846);(57.07097387,1.098458411);(63.02402368,1.099449642);(65.03967374,2.457199274);(67.0189383,1.966511965);(67.0553238,1.668988067);(81.07097387,1.765924761);(83.05023842,2.430019487);(85.06588849,1.515605546);(93.03458836,2.538289001);(95.05023842,2.207110007);(103.0553238,1.246469651);(105.0709739,3.148644287);(107.0138529,2.491188421);(107.0502384,1.977823378);(107.0866239,4.716988731);(109.0658885,1.415526724);(109.102274,6.167742374);(121.029503,2.736917029);(121.0658885,1.973178886);(123.045153,6.324892548);(131.0502384,1.357822273);(133.029503,1.142519416);(133.0658885,1.624498541);(135.0815386,1.583356968);(137.0971886,4.871888757);(147.0815386,3.166521475);(149.0608031,4.2092682);(165.0921032,3.950302322) |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Carvacrol | Common oregano | Herbs and Spices | Publications | Show | |
| Carvacrol | Common thyme | Herbs and Spices | Publications | Show | |
| Carvacrol | Hop marjoram | Herbs and Spices | Publications | Show | |
| Carvacrol | Nigella (Nigella sativa) | Herbs and Spices | Publications | Show | |
| Carvacrol | Summer savory | Herbs and Spices | Publications | Show | |
| Carvacrol | Sweet marjoram | Herbs and Spices | Publications | Show | |
| Carvacrol | Thyme (Thymus capitatus ) | Herbs and Spices | Publications | Show | |
| Carvacrol | Winter savory | Herbs and Spices | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Carvacrol | 2,3-Dihydroxy-p-cymene | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C10H14O2 | 166.099379691 |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|