1.0 2018-06-25 21:45:53 UTC 2020-05-11 20:27:19 UTC BMDB0062038 BMDB62038 Thymol Thymol, also known as 3-p-cymenol or apiguard, belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Thus, thymol is considered to be an isoprenoid lipid molecule. Thymol exists as a solid, very hydrophobic, practically insoluble (in water), and relatively neutral molecule. Thymol exists in all eukaryotes, ranging from yeast to humans. 1-Hydroxy-5-methyl-2-isopropylbenzene 2-Isopropyl-5-methylphenol 3-p-Cymenol 5-METHYL-2-(1-methylethyl)phenol 5-Methyl-2-isopropylphenol 6-Isopropyl-3-methylphenol 6-Isopropyl-m-cresol 1-Methyl-3-hydroxy-4-isopropylbenzene 2-Hydroxy-1-isopropyl-4-methylbenzene 3-Hydroxy-1-methyl-4-isopropylbenzene 3-Hydroxy-P-cymene 3-Methyl-6-isopropylphenol 5-Methyl-2-isopropyl-1-phenol 6-Isopropyl-P-cresol Isopropyl cresol Isopropyl-m-cresol m-Thymol P-Cymen-3-ol Thymate Thyme camphor Thymic acid Thymol crystal puriss Thymol swarm brand Apiguard Swarm brand OF thymol C10H14O 150.221 150.104465071 5-methyl-2-(propan-2-yl)phenol thymol 89-83-8 CC(C)C1=C(O)C=C(C)C=C1 InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3 MGSRCZKZVOBKFT-UHFFFAOYSA-N belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Aromatic monoterpenoids 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Cumenes Hydrocarbon derivatives Meta cresols Monocyclic monoterpenoids Organooxygen compounds Phenylpropanes Toluenes 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aromatic homomonocyclic compound Aromatic monoterpenoid Benzenoid Cumene Hydrocarbon derivative M-cresol Monocyclic benzene moiety Monocyclic monoterpenoid Organic oxygen compound Organooxygen compound P-cymene Phenol Phenylpropane Toluene Aromatic homomonocyclic compounds Cyclic monoterpenes Menthane monoterpenoids Menthane monoterpenoids monoterpenoid phenols Solid melting_point 51.5 °C water_solubility 0.9 mg/mL at 20 °C logp 3.3 HANSCH,C ET AL. (1995) logp 3.16 ALOGPS logs -2.37 ALOGPS logp 3.43 ChemAxon pka_strongest_acidic 10.59 ChemAxon pka_strongest_basic -5.2 ChemAxon iupac 5-methyl-2-(propan-2-yl)phenol ChemAxon average_mass 150.221 ChemAxon mono_mass 150.104465071 ChemAxon smiles CC(C)C1=C(O)C=C(C)C=C1 ChemAxon formula C10H14O ChemAxon inchi InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3 ChemAxon inchikey MGSRCZKZVOBKFT-UHFFFAOYSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 47.27 ChemAxon polarizability 17.84 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::EiMs 1877 Specdb::NmrTwoD 1715 Specdb::NmrOneD 1775 Specdb::NmrOneD 4282 Specdb::MsIr 1426 Specdb::MsIr 1427 Specdb::MsIr 1428 Specdb::CMs 2888 Specdb::CMs 26893 Specdb::CMs 27700 Specdb::CMs 29095 Specdb::CMs 29771 Specdb::CMs 32332 Specdb::CMs 38165 Specdb::CMs 99721 Specdb::CMs 99722 Specdb::CMs 99723 Specdb::CMs 99724 Specdb::CMs 99725 Specdb::CMs 134796 Specdb::CMs 142530 Specdb::MsMs 1774 Specdb::MsMs 1775 Specdb::MsMs 1776 Specdb::MsMs 5540 Specdb::MsMs 5541 Specdb::MsMs 5542 Specdb::MsMs 179055 Specdb::MsMs 179056 Specdb::MsMs 179057 Specdb::MsMs 181380 Specdb::MsMs 181381 Specdb::MsMs 181382 Specdb::MsMs 1471212 Specdb::MsMs 1471213 Specdb::MsMs 1471214 Specdb::MsMs 1471983 Specdb::MsMs 1471984 Specdb::MsMs 2226386 Specdb::MsMs 2228312 Specdb::MsMs 2228825 Specdb::MsMs 2230639 Specdb::MsMs 2231110 Specdb::MsMs 2233073 Specdb::MsMs 2359107 Specdb::MsMs 2359108 Liver Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Mammary Gland 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under corn stover based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 Mammary Gland 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under alfalfa hay based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 Milk Raw milk, by GC-TOF/MS Sun HZ, Wang DM, Wang B, Wang JK, Liu HY, Guan le L, Liu JX: Metabolomics of four biofluids from dairy cows: potential biomarkers for milk production and quality. J Proteome Res. 2015 Feb 6;14(2):1287-98. doi: 10.1021/pr501305g. Epub 2015 Jan 28. 25599412 Milk Melzer N, Wittenburg D, Hartwig S, Jakubowski S, Kesting U, Willmitzer L, Lisec J, Reinsch N, Repsilber D: Investigating associations between milk metabolite profiles and milk traits of Holstein cows. J Dairy Sci. 2013 Mar;96(3):1521-34. doi: 10.3168/jds.2012-5743. 23438684 C09908 21105998 FDB014795 DB02513 6989 27607 C00000155 671 Thymol 4245 Melzer N, Wittenburg D, Hartwig S, Jakubowski S, Kesting U, Willmitzer L, Lisec J, Reinsch N, Repsilber D: Investigating associations between milk metabolite profiles and milk traits of Holstein cows. J Dairy Sci. 2013 Mar;96(3):1521-34. doi: 10.3168/jds.2012-5743. 23438684 Sun HZ, Wang DM, Wang B, Wang JK, Liu HY, Guan le L, Liu JX: Metabolomics of four biofluids from dairy cows: potential biomarkers for milk production and quality. J Proteome Res. 2015 Feb 6;14(2):1287-98. doi: 10.1021/pr501305g. Epub 2015 Jan 28. 25599412