1.0 2010-04-08 22:11:46 UTC 2019-11-26 03:11:24 UTC FDB015296 Anabsin Constituent of Artemisia absinthium (wormwood). Anabsin is found in alcoholic beverages and herbs and spices. C30H40O7 512.6344 512.277403634 (2R,5S,8S,9S,11R,13R,14R,15R,16S,17S,19S,22S,23S,26S,27R)-11,16-dihydroxy-3,8,11,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.0^{1,17}.0^{2,14}.0^{4,13}.0^{5,9}.0^{19,27}.0^{22,26}]heptacos-3-ene-7,24-dione (2R,5S,8S,9S,11R,13R,14R,15R,16S,17S,19S,22S,23S,26S,27R)-11,16-dihydroxy-3,8,11,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.0^{1,17}.0^{2,14}.0^{4,13}.0^{5,9}.0^{19,27}.0^{22,26}]heptacos-3-ene-7,24-dione 72542-39-3 [H][C@]12C[C@@](C)(O)C[C@H]3[C@H](C)C(=O)O[C@@H]3C1=C(C)[C@@]1([H])[C@]2([H])[C@@]2([H])[C@H](O)[C@@]3(C)O[C@@]4(C)CC[C@H]5[C@H](C)C(=O)O[C@@H]5C13[C@@]24[H] InChI=1S/C30H40O7/c1-11-14-7-8-28(5)22-19-18-16-10-27(4,34)9-15-12(2)25(32)35-21(15)17(16)13(3)20(18)30(22,24(14)36-26(11)33)29(6,37-28)23(19)31/h11-12,14-16,18-24,31,34H,7-10H2,1-6H3/t11-,12-,14-,15-,16-,18-,19+,20-,21-,22-,23-,24-,27-,28-,29+,30?/m0/s1 ISHUGAFOZRITCZ-VYRXGUTMSA-N belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Terpene lactones Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Aliphatic heteropolycyclic compounds Carbonyl compounds Carboxylic acid esters Cyclic alcohols and derivatives Dialkyl ethers Dicarboxylic acids and derivatives Gamma butyrolactones Hydrocarbon derivatives Monoterpenoids Organic oxides Oxacyclic compounds Oxanes Secondary alcohols Tertiary alcohols Tetrahydrofurans Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Dialkyl ether Dicarboxylic acid or derivatives Ether Gamma butyrolactone Hydrocarbon derivative Lactone Monoterpenoid Norbornane monoterpenoid Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Secondary alcohol Terpene lactone Tertiary alcohol Tetrahydrofuran logp 2.52 ALOGPS logs -4.06 ALOGPS solubility 4.52e-02 g/l ALOGPS melting_point Mp 276° dec. logp 1.64 ChemAxon pka_strongest_acidic 13.72 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac (2R,5S,8S,9S,11R,13R,14R,15R,16S,17S,19S,22S,23S,26S,27R)-11,16-dihydroxy-3,8,11,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.0^{1,17}.0^{2,14}.0^{4,13}.0^{5,9}.0^{19,27}.0^{22,26}]heptacos-3-ene-7,24-dione ChemAxon average_mass 512.6344 ChemAxon mono_mass 512.277403634 ChemAxon smiles [H][C@]12C[C@@](C)(O)C[C@H]3[C@H](C)C(=O)O[C@@H]3C1=C(C)[C@@]1([H])[C@]2([H])[C@@]2([H])[C@H](O)[C@@]3(C)O[C@@]4(C)CC[C@H]5[C@H](C)C(=O)O[C@@H]5C13[C@@]24[H] ChemAxon formula C30H40O7 ChemAxon inchi InChI=1S/C30H40O7/c1-11-14-7-8-28(5)22-19-18-16-10-27(4,34)9-15-12(2)25(32)35-21(15)17(16)13(3)20(18)30(22,24(14)36-26(11)33)29(6,37-28)23(19)31/h11-12,14-16,18-24,31,34H,7-10H2,1-6H3/t11-,12-,14-,15-,16-,18-,19+,20-,21-,22-,23-,24-,27-,28-,29+,30?/m0/s1 ChemAxon inchikey ISHUGAFOZRITCZ-VYRXGUTMSA-N ChemAxon polar_surface_area 102.29 ChemAxon refractivity 132.59 ChemAxon polarizability 50.91 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 73953 Specdb::MsMs 73954 Specdb::MsMs 73955 Specdb::MsMs 133221 Specdb::MsMs 133222 Specdb::MsMs 133223 HMDB36414 #<Reference:0x000055ce328cc458> Alcoholic beverages Unknown generic Herbs and Spices Unknown generic