1.0 2010-04-08 22:09:18 UTC 2019-11-26 03:04:07 UTC FDB010786 Isofucosterol 3-O-[6-O-Octadecanoyl-b-D-glucopyranoside] Constituent of Lycopersicon esculentum (tomato). Isofucosterol 3-O-[6-O-Octadecanoyl-b-D-glucopyranoside] is found in garden tomato. C53H92O7 841.2934 840.684305298 [6-({2,15-dimethyl-14-[(5E)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate [3,4,5-trihydroxy-6-({14-[(5E)-5-isopropylhept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxy)oxan-2-yl]methyl octadecanoate 209903-44-6 CCCCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CC\C(=C/C)C(C)C)C(O)C(O)C1O InChI=1S/C53H92O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h9,27,37-38,41-46,48-51,55-57H,8,10-26,28-36H2,1-7H3/b39-9+ HPKBXXRAYSTIAI-DNSYQMBRSA-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. Stigmastanes and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Stigmastanes and derivatives Aliphatic heteropolycyclic compounds Acetals C24-propyl sterols and derivatives Carbonyl compounds Carboxylic acid esters Delta-5-steroids Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Saccharolipids Secondary alcohols Steroidal glycosides Triterpenoids Acetal Alcohol Aliphatic heteropolycyclic compound C24-propyl-sterol-skeleton Carbonyl group Carboxylic acid derivative Carboxylic acid ester Delta-5-steroid Glycosyl compound Hydrocarbon derivative Monocarboxylic acid or derivatives Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Saccharolipid Secondary alcohol Steroidal glycoside Stigmastane-skeleton Triterpenoid logp 10.00 ALOGPS logs -6.77 ALOGPS solubility 1.43e-04 g/l ALOGPS logp 13.48 ChemAxon pka_strongest_acidic 12.21 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac [6-({2,15-dimethyl-14-[(5E)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate ChemAxon average_mass 841.2934 ChemAxon mono_mass 840.684305298 ChemAxon smiles CCCCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CC\C(=C/C)C(C)C)C(O)C(O)C1O ChemAxon formula C53H92O7 ChemAxon inchi InChI=1S/C53H92O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h9,27,37-38,41-46,48-51,55-57H,8,10-26,28-36H2,1-7H3/b39-9+ ChemAxon inchikey HPKBXXRAYSTIAI-DNSYQMBRSA-N ChemAxon polar_surface_area 105.45 ChemAxon refractivity 245.82 ChemAxon polarizability 106.33 ChemAxon rotatable_bond_count 26 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 77181 Specdb::MsMs 77182 Specdb::MsMs 77183 Specdb::MsMs 137244 Specdb::MsMs 137245 Specdb::MsMs 137246 Specdb::MsMs 2450134 Specdb::MsMs 2450135 Specdb::MsMs 2450136 Specdb::MsMs 2488140 Specdb::MsMs 2488141 Specdb::MsMs 2488142 HMDB32812 #<Reference:0x000055ce31d65088> Garden tomato Type 1 specific Solanum lycopersicum 4081