1.0 2010-04-08 22:05:27 UTC 2019-11-26 02:57:43 UTC FDB002623 Neochlorogenin Aglycone from Solanum torvum (pea eggplant). Neochlorogenin is found in fruits. (25S)-5alpha-Spirostan-3beta,6alpha-diol 5alpha-Spirostan-3beta,6alpha-diol, (25S)- Chlorogenin Neochlorogenin C27H44O4 432.6359 432.323959896 (2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S,18'S,19'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-16',19'-diol (2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S,18'S,19'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-16',19'-diol 511-91-1 CC1C2C(CC3C4CC(O)C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,5-14H2,1-4H3 PZNPHSFXILSZTM-UHFFFAOYSA-N belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Triterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids melting_point Mp 262° (252-256°) logp 4.02 ChemAxon pka_strongest_acidic 14.75 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac (2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S,18'S,19'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-16',19'-diol ChemAxon average_mass 432.6359 ChemAxon mono_mass 432.323959896 ChemAxon smiles CC1C2C(CC3C4CC(O)C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CO1 ChemAxon formula C27H44O4 ChemAxon inchi InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,5-14H2,1-4H3 ChemAxon inchikey PZNPHSFXILSZTM-UHFFFAOYSA-N ChemAxon polar_surface_area 58.92 ChemAxon refractivity 121.01 ChemAxon polarizability 51.91 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon HMDB30702 #<Reference:0x000055ce31dec308> Fruits Unknown generic