1.0 2016-09-30 22:37:07 UTC 2020-05-11 20:57:33 UTC BMDB0000822 BMDB00822 p-Hydroxymandelic acid 4-Hydroxyphenylglycolic acid 4-Hydroxyphenylglycolate 4-Hydroxymandelate p-Hydroxymandelate (+/-)-alpha,4-dihydroxy-benzeneacetate (+/-)-alpha,4-dihydroxy-benzeneacetic acid (R)-4-Hydroxymandelate (RS)-p-Hydroxymandelate (RS)-p-Hydroxymandelic acid (S)-4-Hydroxymandelate 2-(4-Hydroxyphenyl)-2-hydroxyacetate 2-(4-Hydroxyphenyl)-2-hydroxyacetic acid 3-Dimethylallyl-4-hydroxymandelate 3-Dimethylallyl-4-hydroxymandelic acid 4-Hydroxy-DL-mandelate 4-Hydroxy-DL-mandelic acid alpha,4-Dihydroxy-benzeneacetate alpha,4-Dihydroxy-benzeneacetic acid alpha,4-Dihydroxybenzeneacetate alpha,4-Dihydroxybenzeneacetic acid D-4-Hydroxymandelate D-p-Hydroxymandelate delta-4-Hydroxymandelate delta-p-Hydroxymandelate DL-4-Hydroxymandelate DL-4-Hydroxymandelic acid DL-p-Hydroxymandelate DL-p-Hydroxymandelic acid DL-p-Hydroxyphenylglycolate DL-p-Hydroxyphenylglycolic acid Hydroxy(4-hydroxyphenyl)acetate Hydroxy(4-hydroxyphenyl)acetic acid L-4-Hydroxymandelate L-p-Hydroxymandelate p-Hydroxy-mandelate p-Hydroxy-mandelic acid p-Hydroxyphenylglycolate p-Hydroxyphenylglycolic acid Para-hydroxymandelic acid 4-Hydroxymandelic acid, (D)-isomer Pisolithin b 2-Hydroxy-2-(4'-hydroxyphenyl)acetic acid 2-Hydroxy-2-(4-hydroxyphenyl)acetic acid C8H8O4 168.1467 168.042258744 2-hydroxy-2-(4-hydroxyphenyl)acetic acid 4-hydroxymandelic acid 1198-84-1 OC(C(O)=O)C1=CC=C(O)C=C1 InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12) YHXHKYRQLYQUIH-UHFFFAOYSA-N belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. Organic compounds Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Alpha hydroxy acids and derivatives Aromatic alcohols Benzene and substituted derivatives Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Secondary alcohols 1-hydroxy-2-unsubstituted benzenoid Alcohol Alpha-hydroxy acid Aromatic alcohol Aromatic homomonocyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Hydroxy acid Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Aromatic homomonocyclic compounds 2-hydroxy carboxylic acid phenols Solid melting_point 103 - 106 °C logp 0.86 ALOGPS logs -1.34 ALOGPS logp 0.59 ChemAxon pka_strongest_acidic 3.3 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac 2-hydroxy-2-(4-hydroxyphenyl)acetic acid ChemAxon average_mass 168.1467 ChemAxon mono_mass 168.042258744 ChemAxon smiles OC(C(O)=O)C1=CC=C(O)C=C1 ChemAxon formula C8H8O4 ChemAxon inchi InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12) ChemAxon inchikey YHXHKYRQLYQUIH-UHFFFAOYSA-N ChemAxon polar_surface_area 77.76 ChemAxon refractivity 40.68 ChemAxon polarizability 15.64 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge -1 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::MsIr 29 Specdb::MsIr 69 Specdb::MsIr 890 Specdb::MsIr 891 Specdb::MsIr 892 Specdb::CMs 19173 Specdb::CMs 32229 Specdb::CMs 37787 Specdb::CMs 99615 Specdb::CMs 148700 Specdb::CMs 1077650 Specdb::CMs 1077652 Specdb::CMs 1077653 Specdb::CMs 1077655 Specdb::CMs 1077657 Specdb::CMs 1077659 Specdb::CMs 1077660 Specdb::CMs 1077662 Specdb::CMs 1077664 Specdb::CMs 1077666 Specdb::CMs 1077668 Specdb::CMs 1077669 Specdb::CMs 1077671 Specdb::NmrOneD 7702 Specdb::NmrOneD 7703 Specdb::NmrOneD 7704 Specdb::NmrOneD 7705 Specdb::NmrOneD 7706 Specdb::NmrOneD 7707 Specdb::NmrOneD 7708 Specdb::NmrOneD 7709 Specdb::NmrOneD 7710 Specdb::NmrOneD 7711 Specdb::NmrOneD 7712 Specdb::NmrOneD 7713 Specdb::NmrOneD 7714 Specdb::NmrOneD 7715 Specdb::NmrOneD 7716 Specdb::NmrOneD 7717 Specdb::NmrOneD 7718 Specdb::NmrOneD 7719 Specdb::NmrOneD 7720 Specdb::NmrOneD 7721 Specdb::MsMs 12902 Specdb::MsMs 12903 Specdb::MsMs 12904 Specdb::MsMs 19574 Specdb::MsMs 19575 Specdb::MsMs 19576 Specdb::MsMs 2226580 Specdb::MsMs 2228124 Specdb::MsMs 2230525 Specdb::MsMs 2231233 Specdb::MsMs 2232945 Specdb::MsMs 2233679 Specdb::MsMs 2235282 Specdb::MsMs 2791592 Specdb::MsMs 2791593 Specdb::MsMs 2791594 Specdb::MsMs 2916893 Specdb::MsMs 2916894 Specdb::MsMs 2916895 Liver 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 Liver 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 Retina 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 Vitreous Humour 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 328 321 FDB022267 16388 C11527 4-Hydroxymandelic acid 5785 Wang, Bing; Zhang, Guofeng. Synthesis and purity determination of p-hydroxymandelic acid. Qingdao Daxue Xuebao, Gongcheng Jishuban (1999), 14(1), 14-16.