1.0 2010-04-08 22:13:35 UTC 2019-11-26 03:15:53 UTC FDB018225 Heterobetulin Constituent of Helianthus annuus (sunflower) and Calendula officinalis (pot marigold). Heterobetulin is found in fats and oils. Heliantriol B0 Heterobetulin C30H50O3 458.7162 458.375995466 (3S,6aR,6bR,8S,8aS,12S,12bR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicene-3,8-diol (3S,6aR,6bR,8S,8aS,12S,12bR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1H-picene-3,8-diol 74715-49-4 [H][C@]12CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H](O)[C@@]1(CO)CC=C(C)[C@@H](C)C21 InChI=1S/C30H50O3/c1-18-10-15-30(17-31)24(33)16-29(7)20(25(30)19(18)2)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h10,19-25,31-33H,8-9,11-17H2,1-7H3/t19-,20-,21?,22?,23+,24+,25?,27+,28-,29-,30+/m1/s1 SAJCKXGPHBRCAY-GFNMRPMFSA-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 Aliphatic homopolycyclic compounds 12-alpha-hydroxysteroids Cyclic alcohols and derivatives Hydrocarbon derivatives Primary alcohols Secondary alcohols 12-alpha-hydroxysteroid 12-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Cyclic alcohol Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Primary alcohol Secondary alcohol Steroid Triterpenoid logp 4.95 ALOGPS logs -4.98 ALOGPS solubility 4.76e-03 g/l ALOGPS melting_point Mp 248-254° logp 4.88 ChemAxon pka_strongest_acidic 14.45 ChemAxon pka_strongest_basic -0.84 ChemAxon iupac (3S,6aR,6bR,8S,8aS,12S,12bR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicene-3,8-diol ChemAxon average_mass 458.7162 ChemAxon mono_mass 458.375995466 ChemAxon smiles [H][C@]12CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H](O)[C@@]1(CO)CC=C(C)[C@@H](C)C21 ChemAxon formula C30H50O3 ChemAxon inchi InChI=1S/C30H50O3/c1-18-10-15-30(17-31)24(33)16-29(7)20(25(30)19(18)2)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h10,19-25,31-33H,8-9,11-17H2,1-7H3/t19-,20-,21?,22?,23+,24+,25?,27+,28-,29-,30+/m1/s1 ChemAxon inchikey SAJCKXGPHBRCAY-GFNMRPMFSA-N ChemAxon polar_surface_area 60.69 ChemAxon refractivity 135.27 ChemAxon polarizability 55.95 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11998 Specdb::CMs 156745 Specdb::CMs 157539 Specdb::CMs 157541 Specdb::CMs 157544 Specdb::CMs 157546 Specdb::CMs 280175 Specdb::MsMs 43815 Specdb::MsMs 43816 Specdb::MsMs 43817 Specdb::MsMs 168327 Specdb::MsMs 168328 Specdb::MsMs 168329 Specdb::MsMs 2794991 Specdb::MsMs 2794992 Specdb::MsMs 2794993 Specdb::MsMs 2884592 Specdb::MsMs 2884593 Specdb::MsMs 2884594 HMDB38800 #<Reference:0x000055ce31fe1398> Fats and oils Unknown generic