1.0 2016-10-03 18:20:49 UTC 2020-05-11 19:18:38 UTC BMDB0011563 BMDB11563 MG(15:0/0:0/0:0) 23-Dihydroxypropylpentadecanoate 23-Dihydroxypropylpentadecanoic acid C18H36O4 316.476 316.26135964 (2S)-2,3-dihydroxypropyl pentadecanoate (2S)-2,3-dihydroxypropyl pentadecanoate [H][C@](O)(CO)COC(=O)CCCCCCCCCCCCCC InChI=1S/C18H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)22-16-17(20)15-19/h17,19-20H,2-16H2,1H3/t17-/m0/s1 QSKPZDMBULYMDQ-KRWDZBQOSA-N belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position. Organic compounds Lipids and lipid-like molecules Glycerolipids Monoradylglycerols 1-monoacylglycerols 1,2-diols Carbonyl compounds Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Primary alcohols Secondary alcohols 1,2-diol 1-acyl-sn-glycerol Alcohol Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Fatty acyl Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Primary alcohol Secondary alcohol Aliphatic acyclic compounds Solid logp 5.26 ALOGPS logs -4.40 ALOGPS logp 4.64 ChemAxon pka_strongest_acidic 13.62 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2S)-2,3-dihydroxypropyl pentadecanoate ChemAxon average_mass 316.476 ChemAxon mono_mass 316.26135964 ChemAxon smiles [H][C@](O)(CO)COC(=O)CCCCCCCCCCCCCC ChemAxon formula C18H36O4 ChemAxon inchi InChI=1S/C18H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)22-16-17(20)15-19/h17,19-20H,2-16H2,1H3/t17-/m0/s1 ChemAxon inchikey QSKPZDMBULYMDQ-KRWDZBQOSA-N ChemAxon polar_surface_area 66.76 ChemAxon refractivity 89.51 ChemAxon polarizability 40.33 ChemAxon rotatable_bond_count 17 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 39687 Specdb::CMs 131127 Specdb::CMs 138861 Specdb::NmrOneD 337968 Specdb::NmrOneD 337969 Specdb::NmrOneD 337970 Specdb::NmrOneD 337971 Specdb::NmrOneD 337972 Specdb::NmrOneD 337973 Specdb::NmrOneD 337974 Specdb::NmrOneD 337975 Specdb::NmrOneD 337976 Specdb::NmrOneD 337977 Specdb::NmrOneD 337978 Specdb::NmrOneD 337979 Specdb::NmrOneD 337980 Specdb::NmrOneD 337981 Specdb::NmrOneD 337982 Specdb::NmrOneD 337983 Specdb::NmrOneD 337984 Specdb::NmrOneD 337985 Specdb::NmrOneD 337986 Specdb::NmrOneD 337987 Specdb::MsMs 673678 Specdb::MsMs 673679 Specdb::MsMs 673680 Specdb::MsMs 2407712 Specdb::MsMs 2407713 Specdb::MsMs 2407714 Specdb::MsMs 2531271 Specdb::MsMs 2531272 Specdb::MsMs 2531273 Specdb::MsMs 2563947 Specdb::MsMs 2563948 Specdb::MsMs 2563949 Specdb::MsMs 2944770 Specdb::MsMs 2944771 Specdb::MsMs 2944772 All Tissues 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 FDB028276 46879024