1.0 2010-04-08 22:09:59 UTC 2019-11-26 03:06:07 UTC FDB012079 Chondrillasterol 3-[glucosyl-(1->4)-glucoside] Constituent of Amaranthus spinosus (spiny amaranth). Chondrillasterol 3-[glucosyl-(1->4)-glucoside] is found in green vegetables. Chondrillasterol 3-[b-D-glucosyl-(1->4)-b-D-glucoside] Chondrillasterol 3-[glucosyl-(1->4)-glucoside] Chondrillasterol 3-O-[b-D-glucopyranosyl-(1->4)-b-D-glucopyranoside] C41H68O11 736.972 736.476163018 2-{[6-({14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 2-{[6-({14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 617-45-8 CCC(\C=C\C(C)C1CCC2C3=CCC4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(C)C InChI=1S/C41H68O11/c1-7-23(21(2)3)9-8-22(4)27-12-13-28-26-11-10-24-18-25(14-16-40(24,5)29(26)15-17-41(27,28)6)49-38-36(48)34(46)37(31(20-43)51-38)52-39-35(47)33(45)32(44)30(19-42)50-39/h8-9,11,21-25,27-39,42-48H,7,10,12-20H2,1-6H3/b9-8+ TZCNBGOTFQYFAL-CMDGGOBGSA-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 Delta-7-steroids Disaccharides Hydrocarbon derivatives O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Steroidal glycosides Triterpenoids Acetal Alcohol Aliphatic heteropolycyclic compound Delta-7-steroid Disaccharide Glycosyl compound Hydrocarbon derivative O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroidal glycoside Stigmastane-skeleton Triterpenoid logp 4.09 ALOGPS logs -4.68 ALOGPS solubility 1.53e-02 g/l ALOGPS melting_point Mp 290° logp 3.94 ChemAxon pka_strongest_acidic 11.94 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2-{[6-({14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 736.972 ChemAxon mono_mass 736.476163018 ChemAxon smiles CCC(\C=C\C(C)C1CCC2C3=CCC4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(C)C ChemAxon formula C41H68O11 ChemAxon inchi InChI=1S/C41H68O11/c1-7-23(21(2)3)9-8-22(4)27-12-13-28-26-11-10-24-18-25(14-16-40(24,5)29(26)15-17-41(27,28)6)49-38-36(48)34(46)37(31(20-43)51-38)52-39-35(47)33(45)32(44)30(19-42)50-39/h8-9,11,21-25,27-39,42-48H,7,10,12-20H2,1-6H3/b9-8+ ChemAxon inchikey TZCNBGOTFQYFAL-CMDGGOBGSA-N ChemAxon polar_surface_area 178.53 ChemAxon refractivity 195.71 ChemAxon polarizability 82.86 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 11 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 767604 Specdb::CMs 767605 Specdb::CMs 767606 Specdb::CMs 767607 Specdb::CMs 767608 Specdb::CMs 767609 Specdb::CMs 767610 Specdb::CMs 767611 Specdb::CMs 767612 Specdb::CMs 767613 Specdb::CMs 767614 Specdb::CMs 767615 Specdb::CMs 767616 Specdb::CMs 767617 Specdb::CMs 767618 Specdb::CMs 767619 Specdb::CMs 767620 Specdb::CMs 767621 Specdb::CMs 767622 Specdb::CMs 767623 Specdb::CMs 767624 Specdb::CMs 767625 Specdb::CMs 767626 Specdb::CMs 767627 Specdb::CMs 767628 Specdb::MsMs 103122 Specdb::MsMs 103123 Specdb::MsMs 103124 Specdb::MsMs 169077 Specdb::MsMs 169078 Specdb::MsMs 169079 Specdb::MsMs 2419782 Specdb::MsMs 2419783 Specdb::MsMs 2419784 Specdb::MsMs 2543345 Specdb::MsMs 2543346 Specdb::MsMs 2543347 HMDB33886 #<Reference:0x000055ce33325198> Green vegetables Unknown generic