1.0 2011-09-21 00:28:45 UTC 2025-11-19 02:43:52 UTC FDB023363 Triterpenoid Triterpenoid is a byproduct from squalene 2,3-oxide decomposition. Squalene is a precursor to sterol biosynthesis. Terpenes are derived biosynthetically from units of isoprene, which has the molecular formula C5H8. The basic molecular formulas of terpenes are multiples of that, (C5H8)n where n is the number of linked isoprene units. This is called the isoprene rule or the C5 rule. The isoprene units may be linked together "head to tail" to form linear chains or they may can be arranged to form rings. One can consider the isoprene unit as one of nature's preferred building blocks. [HMDB] C30H48O7S 552.763 552.31207458 (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid triterpenoid [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(COS(O)(=O)=O)[C@]3([H])CC[C@@]12C)C(O)=O InChI=1S/C30H48O7S/c1-25(2)13-15-30(24(32)33)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(31)27(4,18-37-38(34,35)36)21(26)9-12-29(22,28)6/h7,20-23,31H,8-18H2,1-6H3,(H,32,33)(H,34,35,36)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 XBZYWSMVVKYHQN-MYPRUECHSA-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 Alkyl sulfates Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Secondary alcohols Steroids and steroid derivatives Sulfuric acid monoesters Alcohol Aliphatic homopolycyclic compound Alkyl sulfate Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organooxygen compound Secondary alcohol Steroid Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Triterpenoid Solid logp 2.19 ALOGPS logs -5.60 ALOGPS solubility 1.40e-03 g/l ALOGPS logp 4.07 ChemAxon pka_strongest_acidic -1.3 ChemAxon pka_strongest_basic -3 ChemAxon iupac (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid ChemAxon average_mass 552.763 ChemAxon mono_mass 552.31207458 ChemAxon smiles [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(COS(O)(=O)=O)[C@]3([H])CC[C@@]12C)C(O)=O ChemAxon formula C30H48O7S ChemAxon inchi InChI=1S/C30H48O7S/c1-25(2)13-15-30(24(32)33)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(31)27(4,18-37-38(34,35)36)21(26)9-12-29(22,28)6/h7,20-23,31H,8-18H2,1-6H3,(H,32,33)(H,34,35,36)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 ChemAxon inchikey XBZYWSMVVKYHQN-MYPRUECHSA-N ChemAxon polar_surface_area 121.13 ChemAxon refractivity 145.39 ChemAxon polarizability 61.45 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11486 Specdb::CMs 281794 Specdb::CMs 337637 Specdb::CMs 337638 Specdb::CMs 337639 Specdb::CMs 337640 Specdb::CMs 337641 Specdb::CMs 337642 Specdb::CMs 337643 Specdb::CMs 337644 Specdb::CMs 337645 Specdb::CMs 337646 Specdb::CMs 337647 Specdb::CMs 337648 Specdb::MsMs 291346 Specdb::MsMs 291347 Specdb::MsMs 291348 Specdb::MsMs 331228 Specdb::MsMs 331229 Specdb::MsMs 331230 Specdb::MsMs 3054314 Specdb::MsMs 3054315 Specdb::MsMs 3054316 Specdb::MsMs 3115513 Specdb::MsMs 3115514 Specdb::MsMs 3115515 HMDB04309 27151 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823