1.0 2018-06-29 22:18:12 UTC 2020-05-05 18:40:40 UTC BMDB0062199 BMDB62199 Stigmasterol (3beta,22E)-Stigmasta-5,22-dien-3-ol 5,22-Cholestadien-24-ethyl-3beta-ol beta-Stigmasterol Phytosterol Poriferasterol Stigmasta-5,22-dien-3beta-ol (3b,22E)-Stigmasta-5,22-dien-3-ol (3β,22E)-Stigmasta-5,22-dien-3-ol 5,22-Cholestadien-24-ethyl-3b-ol 5,22-Cholestadien-24-ethyl-3β-ol b-Stigmasterol β-Stigmasterol Stigmasta-5,22-dien-3b-ol Stigmasta-5,22-dien-3β-ol (24S)-5,22-Stigmastadien-3b-ol 17-(4-Ethyl-1,5-dimethyl-hex-2-enyl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol Stigmasta-5,22-dien-3-b-ol Stigmasta-5,22-dien-3-beta-ol Stigmasterin (24S)-24-Ethylcholesta-5,22-dien-3beta-ol (24S)-24-Ethylcholesta-5,22-dien-3β-ol (24S)-5,22-Stigmastadien-3beta-ol (24S)-5,22-Stigmastadien-3β-ol (24S)-Stigmast-5,22-dien-3beta-ol (24S)-Stigmast-5,22-dien-3β-ol 24-Ethyl-5,22-cholestadien-3beta-ol 24-Ethyl-5,22-cholestadien-3β-ol 24beta-Ethyl-5,22-cholestadien-3beta-ol 24β-Ethyl-5,22-cholestadien-3β-ol Stigmasta-5,22(E)-dien-3beta-ol Stigmasta-5,22(E)-dien-3β-ol Stigmasterol delta5,22-Stigmastadien-3beta-ol delta5-Stigmasterol Δ5,22-Stigmastadien-3β-ol Δ5-Stigmasterol C29H48O 412.702 412.370516166 (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol 83-48-7 [H]\C(=C(\[H])[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@]([H])(CC)C(C)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 HCXVJBMSMIARIN-PHZDYDNGSA-N belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Stigmastanes and derivatives Stigmastanes and derivatives 3-beta-hydroxy delta-5-steroids 3-beta-hydroxysteroids C24-propyl sterols and derivatives Cyclic alcohols and derivatives Delta-5-steroids Hydrocarbon derivatives Secondary alcohols Triterpenoids 3-beta-hydroxy-delta-5-steroid 3-beta-hydroxysteroid 3-hydroxy-delta-5-steroid 3-hydroxysteroid Alcohol Aliphatic homopolycyclic compound C24-propyl-sterol-skeleton Cyclic alcohol Delta-5-steroid Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Secondary alcohol Stigmastane-skeleton Triterpenoid Aliphatic homopolycyclic compounds 3beta-sterol Stigmastane and derivatives Stigmasterols and C24-ethyl derivatives Stigmasterols and C24-ethyl derivatives phytosterols stigmastane logp 6.95 ALOGPS logs -7.18 ALOGPS logp 7.48 ChemAxon pka_strongest_acidic 18.2 ChemAxon pka_strongest_basic -1.4 ChemAxon iupac (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol ChemAxon average_mass 412.702 ChemAxon mono_mass 412.370516166 ChemAxon smiles [H]\C(=C(\[H])[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@]([H])(CC)C(C)C ChemAxon formula C29H48O ChemAxon inchi InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 ChemAxon inchikey HCXVJBMSMIARIN-PHZDYDNGSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 130.88 ChemAxon polarizability 53.55 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 1 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::EiMs 1681 Specdb::NmrTwoD 1553 Specdb::CMs 20592 Specdb::CMs 27307 Specdb::CMs 27356 Specdb::CMs 27728 Specdb::CMs 29053 Specdb::CMs 37851 Specdb::CMs 99634 Specdb::CMs 99635 Specdb::CMs 99636 Specdb::CMs 99637 Specdb::CMs 147292 Specdb::CMs 1081909 Specdb::MsMs 1333 Specdb::MsMs 1334 Specdb::MsMs 1335 Specdb::MsMs 4933 Specdb::MsMs 4934 Specdb::MsMs 4935 Specdb::MsMs 4936 Specdb::MsMs 311866 Specdb::MsMs 311867 Specdb::MsMs 311868 Specdb::MsMs 356968 Specdb::MsMs 356969 Specdb::MsMs 356970 Specdb::MsMs 2295534 Specdb::MsMs 2295535 Specdb::MsMs 2295536 Specdb::MsMs 2642847 Specdb::MsMs 2642848 Specdb::MsMs 2642849 Specdb::NmrOneD 1612 Specdb::NmrOneD 4276 Specdb::NmrOneD 312101 Specdb::NmrOneD 312102 Specdb::NmrOneD 312103 Specdb::NmrOneD 312104 Specdb::NmrOneD 312105 Specdb::NmrOneD 312106 Specdb::NmrOneD 312107 Specdb::NmrOneD 312108 Specdb::NmrOneD 312109 Specdb::NmrOneD 312110 Specdb::NmrOneD 312111 Specdb::NmrOneD 312112 Specdb::NmrOneD 312113 Specdb::NmrOneD 312114 Specdb::NmrOneD 312115 Specdb::NmrOneD 312116 Specdb::NmrOneD 312117 Specdb::NmrOneD 312118 Specdb::NmrOneD 312119 Specdb::NmrOneD 312120 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 Mammary Gland 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 Mammary Gland 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 FDB001936 4444352 5280794 C05442 28824 C00023774 CPD-4162 Stigmasterol 168