1.0 2016-09-30 22:42:17 UTC 2020-04-22 15:07:03 UTC BMDB0001188 BMDB01188 (S)-2,3-Epoxysqualene (S)-Squalene-2,3-epoxide Squalene 2,3-epoxide Squalene 2,3-oxide C30H50O 426.7174 426.386166222 (3S)-2,2-dimethyl-3-[(3Z,7E,11Z,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxirane (3S)-2,2-dimethyl-3-[(3Z,7E,11Z,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxirane CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C=C(/C)CC\C=C(\C)CC[C@]1([H])OC1(C)C InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15-,26-16+,27-20+,28-21-/t29-/m0/s1 QYIMSPSDBYKPPY-CBMIWKPVSA-N belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Dialkyl ethers Epoxides Hydrocarbon derivatives Oxacyclic compounds Aliphatic heteromonocyclic compound Dialkyl ether Ether Hydrocarbon derivative Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxirane Triterpenoid Aliphatic heteromonocyclic compounds Solid logp 8.58 ALOGPS logs -6.01 ALOGPS logp 9.44 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac (3S)-2,2-dimethyl-3-[(3Z,7E,11Z,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxirane ChemAxon average_mass 426.7174 ChemAxon mono_mass 426.386166222 ChemAxon smiles CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C=C(/C)CC\C=C(\C)CC[C@]1([H])OC1(C)C ChemAxon formula C30H50O ChemAxon inchi InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15-,26-16+,27-20+,28-21-/t29-/m0/s1 ChemAxon inchikey QYIMSPSDBYKPPY-CBMIWKPVSA-N ChemAxon polar_surface_area 12.53 ChemAxon refractivity 143.46 ChemAxon polarizability 55.2 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 26144 Specdb::MsMs 323926 Specdb::MsMs 323927 Specdb::MsMs 323928 Specdb::MsMs 372208 Specdb::MsMs 372209 Specdb::MsMs 372210 C01054 FDB022476 53477723 15441 EPOXYSQUALENE 36708 3530 BMDBP00804 Lanosterol synthase P84466 LSS Enzyme