1.0 2020-05-05 15:49:48 UTC 2020-05-05 18:40:51 UTC BMDB0109681 Dehydroabietic acid Dehydroabietate C20H28O2 300.4351 300.20893014 (1R,4aS)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid (1R,4aS)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid [H]C12CCC3=C(C=CC(=C3)C(C)C)[C@@]1(C)CCC[C@@]2(C)C(O)=O InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17?,19-,20-/m1/s1 NFWKVWVWBFBAOV-IPNZSQQUSA-N belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Hydrophenanthrenes Monocarboxylic acids and derivatives Organic oxides Tetralins Abietane diterpenoid Aromatic homopolycyclic compound Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Diterpenoid Hydrocarbon derivative Hydrophenanthrene Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Phenanthrene Tetralin Aromatic homopolycyclic compounds logp 5.45 ALOGPS logs -5.82 ALOGPS logp 5.75 ChemAxon pka_strongest_acidic 4.55 ChemAxon iupac (1R,4aS)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid ChemAxon average_mass 300.4351 ChemAxon mono_mass 300.20893014 ChemAxon smiles [H]C12CCC3=C(C=CC(=C3)C(C)C)[C@@]1(C)CCC[C@@]2(C)C(O)=O ChemAxon formula C20H28O2 ChemAxon inchi InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17?,19-,20-/m1/s1 ChemAxon inchikey NFWKVWVWBFBAOV-IPNZSQQUSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 89.44 ChemAxon polarizability 35.86 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 36266 Specdb::CMs 48770 Specdb::MsMs 911296 Specdb::MsMs 911297 Specdb::MsMs 911298 Specdb::MsMs 958546 Specdb::MsMs 958547 Specdb::MsMs 958548 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 5316430