1.0 2016-09-30 22:20:05 UTC 2020-04-22 15:02:07 UTC BMDB0000140 BMDB00140 Glucosylceramide beta-GalCer Galbeta-cer(D18:1/24:0) GalCer(D18:1/24:0) b-GalCer Β-galcer b-D-Galactosyl-N-(tetracosanoyl)sphingosine β-D-galactosyl-N-(tetracosanoyl)sphingosine Kerasin Cerasine beta-D-Galactosyl-N-(N-acyl)-D-sphingosine C48H93NO8 812.2539 811.690118957 N-[(2S,3R,4E)-3-hydroxy-1-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]tetracosanimidic acid glucosylceramide [H]\C(CCCCCCCCCCCCC)=C(\[H])[C@@]([H])(O)[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O)N=C(O)CCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C48H93NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,41-43,45-48,50-51,53-55H,3-34,36,38-40H2,1-2H3,(H,49,52)/b37-35+/t41-,42+,43+,45-,46-,47+,48+/m0/s1 POQRWMRXUOPCLD-HIIAJUEOSA-N belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Estrogens and derivatives 1-hydroxy-2-unsubstituted benzenoids 17-oxosteroids 3-hydroxysteroids Hydrocarbon derivatives Ketones Organic oxides Phenanthrenes and derivatives Tetralins 1-hydroxy-2-unsubstituted benzenoid 17-oxosteroid 3-hydroxysteroid Aromatic homopolycyclic compound Benzenoid Carbonyl group Estrogen-skeleton Hydrocarbon derivative Hydroxysteroid Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Phenanthrene Tetralin Aromatic homopolycyclic compounds 17-oxo steroid 3-hydroxy steroid C18 steroids (estrogens) and derivatives C18 steroids (estrogens) and derivatives Estrane and derivatives Estrogens estrane Solid logp 9.12 ALOGPS logs -6.41 ALOGPS logp 13.47 ChemAxon pka_strongest_acidic 7.46 ChemAxon pka_strongest_basic 2.73 ChemAxon iupac N-[(2S,3R,4E)-3-hydroxy-1-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]tetracosanimidic acid ChemAxon average_mass 812.2539 ChemAxon mono_mass 811.690118957 ChemAxon smiles [H]\C(CCCCCCCCCCCCC)=C(\[H])[C@@]([H])(O)[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O)N=C(O)CCCCCCCCCCCCCCCCCCCCCCC ChemAxon formula C48H93NO8 ChemAxon inchi InChI=1S/C48H93NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,41-43,45-48,50-51,53-55H,3-34,36,38-40H2,1-2H3,(H,49,52)/b37-35+/t41-,42+,43+,45-,46-,47+,48+/m0/s1 ChemAxon inchikey POQRWMRXUOPCLD-HIIAJUEOSA-N ChemAxon polar_surface_area 152.2 ChemAxon refractivity 235.52 ChemAxon polarizability 104.47 ChemAxon rotatable_bond_count 41 ChemAxon acceptor_count 9 ChemAxon donor_count 6 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 3641838 Specdb::MsMs 3641839 Specdb::MsMs 3641840 Specdb::MsMs 3641841 Specdb::MsMs 3641842 Specdb::MsMs 3641843 Specdb::CMs 1088844 6452860 75186 Glucocerebroside Hazama, Kazuhiko; Kinoshita, Mikio; Onishi, Masao; Ono, Jisaburo. Glucosylceramide fractions from plant and cereals as colon cancer inhibitors and health foods. Jpn. Kokai Tokkyo Koho (2005), 11 pp.