1.0 2016-10-03 18:14:15 UTC 2020-05-05 18:38:28 UTC BMDB0011182 BMDB11182 5beta-Cholestanone Coprostan-3-one 5b-Cholestanone 5Β-cholestanone 5beta-Cholestan-3-one C27H46O 386.6535 386.354866094 (1S,2S,7R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one 5β-cholestan-3-one 601-53-6 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20-,22+,23-,24+,25+,26+,27-/m1/s1 PESKGJQREUXSRR-JDIFZLMISA-N belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Cholesterols and derivatives 3-oxo-5-beta-steroids Cyclic ketones Hydrocarbon derivatives Organic oxides 3-oxo-5-beta-steroid 3-oxosteroid Aliphatic homopolycyclic compound Carbonyl group Cholesterol-skeleton Cyclic ketone Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Aliphatic homopolycyclic compounds 3-oxo steroid Cholesterol and derivatives Solid logp 6.65 ALOGPS logs -7.43 ALOGPS logp 7.73 ChemAxon pka_strongest_basic -7.4 ChemAxon iupac (1S,2S,7R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one ChemAxon average_mass 386.6535 ChemAxon mono_mass 386.354866094 ChemAxon smiles [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C ChemAxon formula C27H46O ChemAxon inchi InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20-,22+,23-,24+,25+,26+,27-/m1/s1 ChemAxon inchikey PESKGJQREUXSRR-JDIFZLMISA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 118.74 ChemAxon polarizability 50.31 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 14075 Specdb::CMs 135343 Specdb::CMs 143077 Specdb::MsMs 297046 Specdb::MsMs 297047 Specdb::MsMs 297048 Specdb::MsMs 338464 Specdb::MsMs 338465 Specdb::MsMs 338466 Specdb::MsMs 2750632 Specdb::MsMs 2750633 Specdb::MsMs 2750634 Specdb::MsMs 2927869 Specdb::MsMs 2927870 Specdb::MsMs 2927871 Liver 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under corn stover based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 Liver 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under alfalfa hay based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 C03091 83178 68759 FDB027953 CPD-1082 Glutaurine 16074