1.0 2016-10-03 18:20:57 UTC 2020-05-11 19:18:43 UTC BMDB0011570 BMDB11570 MG(18:3(9Z,12Z,15Z)/0:0/0:0) 1-(9Z,12Z,15Z)-Octadecatrienoyl-sn-glycerol MG (18:3(N-3)/0:0/0:0) sn-1-Monolinolenoylglycerol 1-a-Linolenoyl-sn-glycerol 1-Α-linolenoyl-sn-glycerol C21H36O4 352.5081 352.26135964 (2S)-2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (2S)-2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate [H][C@](O)(CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-/t20-/m0/s1 GGJRAQULURVTAJ-IWFQAGGASA-N belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 1,2-diols 1-monoacylglycerols 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 Glycerolipid Hydrocarbon derivative Monoacylglycerol Monocarboxylic acid or derivatives Monoradylglycerol Octadecanoid Organic oxide Organic oxygen compound Organooxygen compound Primary alcohol Secondary alcohol Aliphatic acyclic compounds 1-acyl-sn-glycerol 1-alpha-linolenoylglycerol Solid logp 5.16 ALOGPS logs -4.94 ALOGPS logp 4.89 ChemAxon pka_strongest_acidic 13.62 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2S)-2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate ChemAxon average_mass 352.5081 ChemAxon mono_mass 352.26135964 ChemAxon smiles [H][C@](O)(CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC ChemAxon formula C21H36O4 ChemAxon inchi InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-/t20-/m0/s1 ChemAxon inchikey GGJRAQULURVTAJ-IWFQAGGASA-N ChemAxon polar_surface_area 66.76 ChemAxon refractivity 106.66 ChemAxon polarizability 42.18 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::MsMs 666352 Specdb::MsMs 666353 Specdb::MsMs 666354 Specdb::MsMs 2286793 Specdb::MsMs 2286794 Specdb::MsMs 2286795 Specdb::MsMs 2302212 Specdb::MsMs 2302213 Specdb::MsMs 2302214 Specdb::MsMs 3060930 Specdb::MsMs 3060931 Specdb::MsMs 3060932 Specdb::MsMs 3082464 Specdb::MsMs 3082465 Specdb::MsMs 3082466 Specdb::CMs 39694 Specdb::CMs 168996 Specdb::NmrOneD 333558 Specdb::NmrOneD 333559 Specdb::NmrOneD 333560 Specdb::NmrOneD 333561 Specdb::NmrOneD 333562 Specdb::NmrOneD 333563 Specdb::NmrOneD 333564 Specdb::NmrOneD 333565 Specdb::NmrOneD 333566 Specdb::NmrOneD 333567 Specdb::NmrOneD 333568 Specdb::NmrOneD 333569 Specdb::NmrOneD 333570 Specdb::NmrOneD 333571 Specdb::NmrOneD 333572 Specdb::NmrOneD 333573 Specdb::NmrOneD 333574 Specdb::NmrOneD 333575 Specdb::NmrOneD 333576 Specdb::NmrOneD 333577 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 53480979 FDB028283 75575