1.0 2010-04-08 22:04:31 UTC 2019-11-26 02:54:37 UTC FDB000308 24-Methylcholesterol ferulate 24-methylcholesterol ferulate is a member of the class of compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. 24-methylcholesterol ferulate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 24-methylcholesterol ferulate can be found in corn, which makes 24-methylcholesterol ferulate a potential biomarker for the consumption of this food product. C38H56O4 576.8488 576.41786028 (2R,5S,14R,15R)-14-[(2R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (2R,5S,14R,15R)-14-[(2R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate COC1=C(O)C=CC(\C=C\C(=O)O[C@H]2CC[C@@]3(C)C(=CCC4C5CC[C@H]([C@H](C)CCC(C)C(C)C)[C@@]5(C)CCC34)C2)=C1 InChI=1S/C38H56O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-12,16-17,22,24-26,29-33,39H,8-9,13-15,18-21,23H2,1-7H3/b17-11+/t25?,26-,29+,30?,31-,32?,33?,37+,38-/m1/s1 SWIWTAJTJOYCTB-DYYHZVGDSA-N belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Steroid esters Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid esters Aromatic homopolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Anisoles Carbonyl compounds Cinnamic acid esters Coumaric acids and derivatives Delta-5-steroids Enoate esters Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Monocarboxylic acids and derivatives Organic oxides Phenoxy compounds Styrenes 1-hydroxy-2-unsubstituted benzenoid Alkyl aryl ether Alpha,beta-unsaturated carboxylic ester Anisole Aromatic homopolycyclic compound Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid or derivatives Delta-5-steroid 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 ester Styrene logp 7.93 ALOGPS logs -7.89 ALOGPS solubility 7.41e-06 g/l ALOGPS logp 9.97 ChemAxon pka_strongest_acidic 9.87 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac (2R,5S,14R,15R)-14-[(2R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate ChemAxon average_mass 576.8488 ChemAxon mono_mass 576.41786028 ChemAxon smiles COC1=C(O)C=CC(\C=C\C(=O)O[C@H]2CC[C@@]3(C)C(=CCC4C5CC[C@H]([C@H](C)CCC(C)C(C)C)[C@@]5(C)CCC34)C2)=C1 ChemAxon formula C38H56O4 ChemAxon inchi InChI=1S/C38H56O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-12,16-17,22,24-26,29-33,39H,8-9,13-15,18-21,23H2,1-7H3/b17-11+/t25?,26-,29+,30?,31-,32?,33?,37+,38-/m1/s1 ChemAxon inchikey SWIWTAJTJOYCTB-DYYHZVGDSA-N ChemAxon polar_surface_area 55.76 ChemAxon refractivity 173.18 ChemAxon polarizability 72.27 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 63123 Specdb::MsMs 63124 Specdb::MsMs 63125 Specdb::MsMs 120021 Specdb::MsMs 120022 Specdb::MsMs 120023 Specdb::MsMs 3596989 Specdb::MsMs 3596990 Specdb::MsMs 3596991 Specdb::MsMs 3596992 Specdb::MsMs 3596993 Specdb::MsMs 3596994 Corn Type 1 specific Zea mays 4577 50.0 50.0 50.0 mg/100 g