1.0 2010-04-08 22:12:07 UTC 2019-11-26 03:12:26 UTC FDB015908 Glucosinalbin 4-(4-acetylrhamnoside) Constituent of Moringa oleifera (horseradish tree) and Moringa peregrina. Glucosinalbin 4-(4-acetylrhamnoside) is found in fats and oils, herbs and spices, and green vegetables. Glucosinalbin 4-(4-acetylrhamnoside) C22H31NO15S2 613.609 613.113510707 {[(E)-[2-(4-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid [(E)-[2-(4-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxysulfonic acid CC1OC(OC2=CC=C(C\C(SC3OC(CO)C(O)C(O)C3O)=N/OS(O)(=O)=O)C=C2)C(O)C(O)C1OC(C)=O InChI=1S/C22H31NO15S2/c1-9-20(35-10(2)25)17(28)18(29)21(34-9)36-12-5-3-11(4-6-12)7-14(23-38-40(31,32)33)39-22-19(30)16(27)15(26)13(8-24)37-22/h3-6,9,13,15-22,24,26-30H,7-8H2,1-2H3,(H,31,32,33)/b23-14+ GYVDCHYBTDOMRS-OEAKJJBVSA-N belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Alkylglucosinolates Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteromonocyclic compounds Acetals Carbonyl compounds Carboxylic acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Monothioacetals O-glycosyl compounds Organic oxides Organic sulfuric acids and derivatives Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Phenol ethers Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Secondary alcohols Sulfenyl compounds Thioglycosides Acetal Alcohol Alkylglucosinolate Aromatic heteromonocyclic compound Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Glycosyl compound Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Monothioacetal O-glycosyl compound Organic nitrogen compound Organic oxide Organic sulfuric acid or derivatives Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Organosulfur compound Oxacycle Oxane Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol S-glycosyl compound Secondary alcohol Sulfenyl compound logp -1.08 ALOGPS logs -2.11 ALOGPS solubility 4.74e+00 g/l ALOGPS logp -3.5 ChemAxon pka_strongest_acidic -1.8 ChemAxon pka_strongest_basic -2.5 ChemAxon iupac {[(E)-[2-(4-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid ChemAxon average_mass 613.609 ChemAxon mono_mass 613.113510707 ChemAxon smiles CC1OC(OC2=CC=C(C\C(SC3OC(CO)C(O)C(O)C3O)=N/OS(O)(=O)=O)C=C2)C(O)C(O)C1OC(C)=O ChemAxon formula C22H31NO15S2 ChemAxon inchi InChI=1S/C22H31NO15S2/c1-9-20(35-10(2)25)17(28)18(29)21(34-9)36-12-5-3-11(4-6-12)7-14(23-38-40(31,32)33)39-22-19(30)16(27)15(26)13(8-24)37-22/h3-6,9,13,15-22,24,26-30H,7-8H2,1-2H3,(H,31,32,33)/b23-14+ ChemAxon inchikey GYVDCHYBTDOMRS-OEAKJJBVSA-N ChemAxon polar_surface_area 251.33 ChemAxon refractivity 131.88 ChemAxon polarizability 58.25 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 14 ChemAxon donor_count 7 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18816 Specdb::CMs 45142 Specdb::CMs 529458 Specdb::CMs 529459 Specdb::CMs 529460 Specdb::CMs 529461 Specdb::CMs 529462 Specdb::CMs 529463 Specdb::CMs 529464 Specdb::CMs 529465 Specdb::CMs 529466 Specdb::CMs 529467 Specdb::CMs 529468 Specdb::CMs 529469 Specdb::CMs 529470 Specdb::CMs 529471 Specdb::CMs 529472 Specdb::CMs 529473 Specdb::CMs 529474 Specdb::CMs 529475 Specdb::CMs 529476 Specdb::CMs 529477 Specdb::CMs 529478 Specdb::CMs 529479 Specdb::CMs 529480 Specdb::MsMs 52008 Specdb::MsMs 52009 Specdb::MsMs 52010 Specdb::MsMs 124446 Specdb::MsMs 124447 Specdb::MsMs 124448 Specdb::MsMs 2317847 Specdb::MsMs 2317848 Specdb::MsMs 2317849 Specdb::MsMs 2617907 Specdb::MsMs 2617908 Specdb::MsMs 2617909 Specdb::NmrOneD 137590 Specdb::NmrOneD 137591 Specdb::NmrOneD 137592 Specdb::NmrOneD 137593 Specdb::NmrOneD 137594 Specdb::NmrOneD 137595 Specdb::NmrOneD 137596 Specdb::NmrOneD 137597 Specdb::NmrOneD 137598 Specdb::NmrOneD 137599 Specdb::NmrOneD 137600 Specdb::NmrOneD 137601 Specdb::NmrOneD 137602 Specdb::NmrOneD 137603 Specdb::NmrOneD 137604 Specdb::NmrOneD 137605 Specdb::NmrOneD 137606 Specdb::NmrOneD 137607 Specdb::NmrOneD 137608 Specdb::NmrOneD 137609 HMDB36939 #<Reference:0x000055ce3303d408> Fats and oils Unknown generic Green vegetables Unknown generic Herbs and Spices Unknown generic