1.0 2016-09-30 22:44:04 UTC 2020-04-22 15:07:37 UTC BMDB0001318 BMDB01318 4-Methylpentanal 4-Methylpentanal, also known as isohexanal or isocaproaldehyde, belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. 4-Methylpentanal is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Methylpentanal participates in a number of enzymatic reactions, within cattle. In particular, Pregnenolone and 4-methylpentanal can be biosynthesized from 20a,22b-dihydroxycholesterol; which is catalyzed by the enzyme cholesterol side-chain cleavage enzyme, mitochondrial. In addition, 17a-Hydroxypregnenolone and 4-methylpentanal can be biosynthesized from 17a,20a-dihydroxycholesterol through the action of the enzyme cholesterol side-chain cleavage enzyme, mitochondrial. In cattle, 4-methylpentanal is involved in the metabolic pathway called the steroidogenesis pathway. 4-Methyl valeraldehyde Isocaproaldehyde Isohexanal 4-Methyl-valeraldehyde 4-Methylvaleraldehyde Isocaproaldehyde: 4-methyl-pentanal Isohexana C6H12O 100.1589 100.088815006 4-methylpentanal isocaproaldehyde 1119-16-0 CC(C)CCC=O InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3 JGEGJYXHCFUMJF-UHFFFAOYSA-N belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alpha-hydrogen aldehydes Hydrocarbon derivatives Organic oxides Aliphatic acyclic compound Alpha-hydrogen aldehyde Hydrocarbon derivative Organic oxide Aliphatic acyclic compounds a small molecule alpha-CH2-containing aldehyde Solid logp 1.92 ALOGPS logs -1.42 ALOGPS logp 1.49 ChemAxon pka_strongest_acidic 15.45 ChemAxon pka_strongest_basic -6.9 ChemAxon iupac 4-methylpentanal ChemAxon average_mass 100.1589 ChemAxon mono_mass 100.088815006 ChemAxon smiles CC(C)CCC=O ChemAxon formula C6H12O ChemAxon inchi InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3 ChemAxon inchikey JGEGJYXHCFUMJF-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 30.1 ChemAxon polarizability 12.14 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Steroidogenesis SMP0087238 Specdb::MsIr 1195 Specdb::MsIr 1196 Specdb::CMs 19511 Specdb::CMs 134256 Specdb::CMs 141990 Specdb::MsMs 309394 Specdb::MsMs 309395 Specdb::MsMs 309396 Specdb::MsMs 353812 Specdb::MsMs 353813 Specdb::MsMs 353814 Specdb::MsMs 2285050 Specdb::MsMs 2285051 Specdb::MsMs 2285052 Specdb::MsMs 3080796 Specdb::MsMs 3080797 Specdb::MsMs 3080798 Milk By UPLC-Q-TOF Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. 29565828 C02373 126 129 FDB022551 17998 39716 6155 Matsuura K; Deyashiki Y; Bunai Y; Ohya I; Hara A Aldose reductase is a major reductase for isocaproaldehyde, a product of side-chain cleavage of cholesterol, in human and animal adrenal glands. Archives of biochemistry and biophysics (1996), 328(2), 265-71. Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. 29565828 BMDBP00053 Cholesterol side-chain cleavage enzyme, mitochondrial P00189 CYP11A1 Enzyme