1.0 2010-04-08 22:11:46 UTC 2019-11-26 03:11:24 UTC FDB015297 Anabsinthin Isolated from Artemisia absinthium (wormwood). Anabsinthin is found in alcoholic beverages and herbs and spices. 4-(1-Methylbutyl)-phenol 4-(1-Methylbutyl)phenol 4-Sec-amylphenol 4-Sec-pentyl-phenol Anabsinthin P-(1-Methylbutyl)-phenol P-(1-METHYLBUTYL)phenol P-(Sec-pentyl)-phenol P-Sec-amyl phenol P-Sec-amyl-phenol P-Sec-amylphenol Phenol, P-sec-amyl- (6ci) C30H40O6 496.635 496.282489012 (2R,5S,8S,9S,11R,13R,14R,15R,17R,19S,22S,23S,26S,27R)-11-hydroxy-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,17R,19S,22S,23S,26S,27R)-11-hydroxy-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 6903-12-4 [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[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/C30H40O6/c1-12-15-7-8-28(5)23-18-11-29(6,36-28)30(23,24(15)35-26(12)32)21-14(3)19-17(20(18)21)10-27(4,33)9-16-13(2)25(31)34-22(16)19/h12-13,15-18,20-24,33H,7-11H2,1-6H3/t12-,13-,15-,16-,17-,18+,20-,21-,22-,23-,24-,27-,28-,29+,30?/m0/s1 OFWCLUGTFWQBDL-ICNZDFTESA-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 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 Terpene lactone Tertiary alcohol Tetrahydrofuran logp 3.12 ALOGPS logs -4.76 ALOGPS solubility 8.66e-03 g/l ALOGPS melting_point Mp 267° (260°) logp 2.64 ChemAxon pka_strongest_acidic 15.02 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac (2R,5S,8S,9S,11R,13R,14R,15R,17R,19S,22S,23S,26S,27R)-11-hydroxy-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 496.635 ChemAxon mono_mass 496.282489012 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[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 C30H40O6 ChemAxon inchi InChI=1S/C30H40O6/c1-12-15-7-8-28(5)23-18-11-29(6,36-28)30(23,24(15)35-26(12)32)21-14(3)19-17(20(18)21)10-27(4,33)9-16-13(2)25(31)34-22(16)19/h12-13,15-18,20-24,33H,7-11H2,1-6H3/t12-,13-,15-,16-,17-,18+,20-,21-,22-,23-,24-,27-,28-,29+,30?/m0/s1 ChemAxon inchikey OFWCLUGTFWQBDL-ICNZDFTESA-N ChemAxon polar_surface_area 82.06 ChemAxon refractivity 131.3 ChemAxon polarizability 50.91 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 60627 Specdb::MsMs 60628 Specdb::MsMs 60629 Specdb::MsMs 116982 Specdb::MsMs 116983 Specdb::MsMs 116984 HMDB36415 #<Reference:0x000055ce30b34bc0> Alcoholic beverages Unknown generic Herbs and Spices Unknown generic