1.0 2020-03-10 17:03:17 UTC 2020-04-22 18:56:51 UTC BMDB0096227 BMDB96227 heparan sulfate alpha-D-glucosaminide Heparan sulfate a-D-glucosaminide Heparan sulfate α-D-glucosaminide Heparan sulfuric acid a-D-glucosaminide Heparan sulfuric acid alpha-D-glucosaminide Heparan sulfuric acid α-D-glucosaminide Heparan sulphate a-D-glucosaminide Heparan sulphate alpha-D-glucosaminide Heparan sulphate α-D-glucosaminide Heparan sulphuric acid a-D-glucosaminide Heparan sulphuric acid alpha-D-glucosaminide Heparan sulphuric acid α-D-glucosaminide C18H32N2O24S3 756.641 756.050712032 (2R,3S,4S,5R,6R)-3-{[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6S)-4,6-dihydroxy-5-(sulfoamino)-2-[(sulfooxy)methyl]oxan-3-yl]oxy}-4-hydroxy-5-(sulfooxy)oxane-2-carboxylic acid (2R,3S,4S,5R,6R)-3-{[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6S)-4,6-dihydroxy-5-(sulfoamino)-2-[(sulfooxy)methyl]oxan-3-yl]oxy}-4-hydroxy-5-(sulfooxy)oxane-2-carboxylic acid N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](OS(O)(=O)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NS(O)(=O)=O)[C@@H](O)O[C@@H]2COS(O)(=O)=O)O[C@H]1C(O)=O InChI=1S/C18H32N2O24S3/c19-5-8(23)7(22)3(1-21)40-17(5)42-12-10(25)13(44-47(35,36)37)18(43-14(12)15(26)27)41-11-4(2-38-46(32,33)34)39-16(28)6(9(11)24)20-45(29,30)31/h3-14,16-18,20-25,28H,1-2,19H2,(H,26,27)(H,29,30,31)(H,32,33,34)(H,35,36,37)/t3-,4-,5-,6-,7-,8-,9-,10+,11-,12+,13-,14-,16+,17-,18-/m1/s1 JAXHHZAWQAGVNS-BCMGMHEASA-N belongs to the class of organic compounds known as oligosaccharide sulfates. These are carbohydrates containing between 3 and 9 sugar units, one of which bear one or more sulfate groups. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Oligosaccharide sulfates 1,2-aminoalcohols Acetals Alkyl sulfates Amino acids Aminoglycosides Carbonyl compounds Carboxylic acids Fatty acyl glycosides Hemiacetals Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives O-glucuronides O-glycosyl compounds Organic oxides Organopnictogen compounds Oxacyclic compounds Oxanes Primary alcohols Pyrans Secondary alcohols Sulfuric acid monoamides Sulfuric acid monoesters 1,2-aminoalcohol 1-o-glucuronide Acetal Alcohol Aliphatic heteromonocyclic compound Alkyl sulfate Amine Amino acid Amino acid or derivatives Amino saccharide Aminoglycoside core Carbonyl group Carboxylic acid Carboxylic acid derivative Fatty acyl Fatty acyl glycoside Glucuronic acid or derivatives Glycosyl compound Hemiacetal Hydrocarbon derivative Monocarboxylic acid or derivatives O-glucuronide O-glycosyl compound Oligosaccharide sulfate Organic nitrogen compound Organic oxide Organic sulfuric acid or derivatives Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Primary alcohol Primary aliphatic amine Primary amine Pyran Secondary alcohol Sulfate-ester Sulfuric acid ester Sulfuric acid monoamide Sulfuric acid monoester Aliphatic heteromonocyclic compounds logp -1.73 ALOGPS logs -1.61 ALOGPS logp -11 ChemAxon pka_strongest_acidic -2.5 ChemAxon pka_strongest_basic 8.04 ChemAxon iupac (2R,3S,4S,5R,6R)-3-{[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6S)-4,6-dihydroxy-5-(sulfoamino)-2-[(sulfooxy)methyl]oxan-3-yl]oxy}-4-hydroxy-5-(sulfooxy)oxane-2-carboxylic acid ChemAxon average_mass 756.641 ChemAxon mono_mass 756.050712032 ChemAxon smiles N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](OS(O)(=O)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NS(O)(=O)=O)[C@@H](O)O[C@@H]2COS(O)(=O)=O)O[C@H]1C(O)=O ChemAxon formula C18H32N2O24S3 ChemAxon inchi InChI=1S/C18H32N2O24S3/c19-5-8(23)7(22)3(1-21)40-17(5)42-12-10(25)13(44-47(35,36)37)18(43-14(12)15(26)27)41-11-4(2-38-46(32,33)34)39-16(28)6(9(11)24)20-45(29,30)31/h3-14,16-18,20-25,28H,1-2,19H2,(H,26,27)(H,29,30,31)(H,32,33,34)(H,35,36,37)/t3-,4-,5-,6-,7-,8-,9-,10+,11-,12+,13-,14-,16+,17-,18-/m1/s1 ChemAxon inchikey JAXHHZAWQAGVNS-BCMGMHEASA-N ChemAxon polar_surface_area 424.45 ChemAxon refractivity 134.2 ChemAxon polarizability 63.43 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 23 ChemAxon donor_count 12 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 915850 Specdb::MsMs 915851 Specdb::MsMs 915852 Specdb::MsMs 964435 Specdb::MsMs 964436 Specdb::MsMs 964437 Specdb::MsMs 3225607 Specdb::MsMs 3225608 Specdb::MsMs 3225609 Specdb::MsMs 3225610 Specdb::MsMs 3225611 Specdb::MsMs 3225612 Specdb::CMs 71851 Specdb::CMs 780623 Specdb::CMs 780624 Specdb::CMs 780625 Specdb::CMs 780626 Specdb::CMs 780627 Specdb::CMs 780628 Specdb::CMs 780629 Specdb::CMs 780630 Specdb::CMs 780631 Specdb::CMs 780632 Specdb::CMs 780633 Specdb::CMs 780634 Specdb::CMs 780635 Specdb::CMs 780636 Specdb::CMs 780637 Specdb::CMs 780638 Specdb::CMs 780639 Specdb::CMs 780640 Specdb::CMs 780641 Specdb::CMs 780642 Specdb::CMs 780643 Specdb::CMs 780644 Specdb::CMs 780645 Specdb::CMs 780646 Specdb::NmrOneD 59132 Specdb::NmrOneD 59133 Specdb::NmrOneD 59134 Specdb::NmrOneD 59135 Specdb::NmrOneD 59136 Specdb::NmrOneD 59137 Specdb::NmrOneD 59138 Specdb::NmrOneD 59139 Specdb::NmrOneD 59140 Specdb::NmrOneD 59141 Specdb::NmrOneD 59142 Specdb::NmrOneD 59143 Specdb::NmrOneD 59144 Specdb::NmrOneD 59145 Specdb::NmrOneD 59146 Specdb::NmrOneD 59147 Specdb::NmrOneD 59148 Specdb::NmrOneD 59149 Specdb::NmrOneD 59150 Specdb::NmrOneD 59151 70678539 FDB034584