1.0 2010-04-08 22:15:24 UTC 2019-11-26 03:19:46 UTC FDB021010 Feruloyldihydro-beta-sitosterol Isolated from maize bran oil. Feruloyldihydro-beta-sitosterol is found in cereals and cereal products and corn. Feruloyldihydro-b-sitosterol Sitostanol ferulate Sitostanyl ferulate Stigmastanol ferulate C39H60O4 592.8913 592.449160408 (2S,5S,7S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (2S,5S,7S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 83-45-4 CC[C@@H](C(C)C)CC[C@@H](C)[C@H]1CCC2C3CC[C@H]4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC(=O)\C=C\C1=CC(OC)=C(O)C=C1 InChI=1S/C39H60O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11,17-18,23,25-26,28-34,40H,8-9,12-16,19-22,24H2,1-7H3/b18-11+/t26-,28-,29+,30+,31?,32-,33?,34?,38+,39-/m1/s1 RAKOKKNCCBUUMP-OCZIXQBLSA-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 Aromatic homopolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Anisoles C24-propyl sterols and derivatives Carbonyl compounds Cinnamic acid esters Coumaric acids and derivatives Enoate esters Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Monocarboxylic acids and derivatives Organic oxides Phenoxy compounds Steroid esters Styrenes 1-hydroxy-2-unsubstituted benzenoid Alkyl aryl ether Alpha,beta-unsaturated carboxylic ester Anisole Aromatic homopolycyclic compound Benzenoid C24-propyl-sterol-skeleton Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid or derivatives Enoate ester Ether Hydrocarbon derivative Hydroxycinnamic acid or derivatives Methoxybenzene Methoxyphenol Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol Phenol ether Phenoxy compound Steroid Steroid ester Styrene Triterpenoid logp 8.26 ALOGPS logs -8.13 ALOGPS solubility 4.39e-06 g/l ALOGPS melting_point Mp 156-157° logp 10.82 ChemAxon pka_strongest_acidic 9.87 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac (2S,5S,7S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate ChemAxon average_mass 592.8913 ChemAxon mono_mass 592.449160408 ChemAxon smiles CC[C@@H](C(C)C)CC[C@@H](C)[C@H]1CCC2C3CC[C@H]4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC(=O)\C=C\C1=CC(OC)=C(O)C=C1 ChemAxon formula C39H60O4 ChemAxon inchi InChI=1S/C39H60O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11,17-18,23,25-26,28-34,40H,8-9,12-16,19-22,24H2,1-7H3/b18-11+/t26-,28-,29+,30+,31?,32-,33?,34?,38+,39-/m1/s1 ChemAxon inchikey RAKOKKNCCBUUMP-OCZIXQBLSA-N ChemAxon polar_surface_area 55.76 ChemAxon refractivity 176.93 ChemAxon polarizability 73.92 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 296398 Specdb::MsMs 296399 Specdb::MsMs 296400 Specdb::MsMs 337693 Specdb::MsMs 337694 Specdb::MsMs 337695 Specdb::MsMs 2825656 Specdb::MsMs 2825657 Specdb::MsMs 2825658 Specdb::MsMs 2856504 Specdb::MsMs 2856505 Specdb::MsMs 2856506 Specdb::CMs 13786 Specdb::CMs 47134 Specdb::CMs 282920 Specdb::CMs 424712 HMDB41128 #<Reference:0x000055ce325f56f8> #<Reference:0x000055ce325f5540> Amaranth Type 1 specific Amaranthus 3564 Annual wild rice Type 1 specific Zizania aquatica 75727 Barley Type 1 specific Hordeum vulgare 4513 Breakfast cereal Type 2 specific Bulgur Type 2 specific Cereals and cereal products Unknown generic Common buckwheat Type 1 specific Fagopyrum esculentum 3617 Common wheat Type 1 specific Triticum aestivum 4565 Corn Type 1 specific Zea mays 4577 Flour Type 2 specific Hard wheat Type 1 specific Triticum durum 4567 Millet Type 1 specific Panicum miliaceum 4540 Oat Type 1 specific Avena sativa 4498 Oriental wheat Type 1 specific Triticum turanicum 376534 Quinoa Type 1 specific Chenopodium quinoa 63459 Red rice Type 1 specific Oryza rufipogon 4529 Rice Type 1 specific Oryza sativa 4530 Rye Type 1 specific Secale cereale 4550 Sorghum Type 1 specific Sorghum bicolor 4558 Soy bean Type 1 specific Glycine max 3847 Spelt Type 1 specific Triticum spelta 58933 Tartary buckwheat Type 1 specific Fagopyrum tataricum 62330 Teff Type 1 specific Eragrostis tef 110835 Triticale Type 1 specific X Triticosecale rimpaui Wheat Type 1 specific Triticum 4564 Wild rice Type 1 specific Zizania 15949