1.0 2010-04-08 22:13:35 UTC 2019-11-26 03:15:53 UTC FDB018226 Heliantriol B1 Constituent of Helianthus annuus (sunflower) and Calendula officinalis (pot marigold). Heliantriol B1 is found in fats and oils. Heliantriol B1 C30H50O3 458.7162 458.375995466 (3S,6aR,6bR,8S,8aS,12S,12bR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,12,14b-hexamethyl-11-methylidene-docosahydropicene-3,8-diol (3S,6aR,6bR,8S,8aS,12S,12bR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,12,14b-hexamethyl-11-methylidene-hexadecahydropicene-3,8-diol 74715-48-3 [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)CCC(=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/h19-25,31-33H,1,8-17H2,2-7H3/t19-,20-,21?,22?,23+,24+,25?,27+,28-,29-,30+/m1/s1 JLWXUZXYUMVXPU-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 4.58 ALOGPS logs -5.46 ALOGPS solubility 1.60e-03 g/l ALOGPS melting_point Mp 182-187° (tri-Ac) logp 4.94 ChemAxon pka_strongest_acidic 14.46 ChemAxon pka_strongest_basic -0.84 ChemAxon iupac (3S,6aR,6bR,8S,8aS,12S,12bR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,12,14b-hexamethyl-11-methylidene-docosahydropicene-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)CCC(=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/h19-25,31-33H,1,8-17H2,2-7H3/t19-,20-,21?,22?,23+,24+,25?,27+,28-,29-,30+/m1/s1 ChemAxon inchikey JLWXUZXYUMVXPU-GFNMRPMFSA-N ChemAxon polar_surface_area 60.69 ChemAxon refractivity 134.2 ChemAxon polarizability 56 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21151 Specdb::CMs 46066 Specdb::CMs 130762 Specdb::CMs 138496 Specdb::CMs 157547 Specdb::CMs 157550 Specdb::CMs 157552 Specdb::CMs 280176 Specdb::MsMs 100977 Specdb::MsMs 100978 Specdb::MsMs 100979 Specdb::MsMs 166458 Specdb::MsMs 166459 Specdb::MsMs 166460 Specdb::MsMs 2327499 Specdb::MsMs 2327500 Specdb::MsMs 2327501 Specdb::MsMs 2634320 Specdb::MsMs 2634321 Specdb::MsMs 2634322 HMDB38801 #<Reference:0x000055ce316b6ed0> Fats and oils Unknown generic