Sodium heparin
PubChem CID: 22833565
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| Compound Synonyms | Sodium heparin, (2S,3S,4R,5R,6R)-6-{[(2S,3S,4S,5R,6S)-6-{[(2R,3S,4S,5R)-2-carboxy-4,6-dihydroxy-5-(sulfooxy)oxan-3-yl]oxy}-2-hydroxy-4-(sulfomethyl)-5-(sulfooxy)oxan-3-yl]oxy}-3-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-4,5-dihydroxyoxane-2-carboxylic acid, HepFlush, CHEMBL526514, GTPL4214, SCHEMBL25437596, S01XA14, ZFGMDIBRIDKWMY-PASTXAENSA-N, BDBM50480251, (2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2S,3S,4S,5R,6S)-6-[(2R,3S,4S,5R)-2-carboxy-4,6-dihydroxy-5-sulfooxyoxan-3-yl]oxy-2-hydroxy-4-(sulfomethyl)-5-sulfooxyoxan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 589.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 65.0 |
| Description | A highly acidic mucopolysaccharide formed of equal parts of sulfated D-glucosamine and D-glucuronic acid with sulfaminic bridges. The molecular weight ranges from six to twenty thousand. Heparin occurs in and is obtained from liver, lung, mast cells, etc., of vertebrates. Its function is unknown, but it is used to prevent blood clotting in vivo and vitro, in the form of many different salts. [HMDB] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2140.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Enzyme Uniprot Id | P06133, P22310, P16662, P22309, O60656, P19224, P11362, P05546, P01008, P02649, P02751, P04114, P09038, P15692, P21246, P05230, P21741, Q99075, P21781 |
| Uniprot Id | Q72547, n.a. |
| Iupac Name | (2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2S,3S,4S,5R,6S)-6-[(2R,3S,4S,5R)-2-carboxy-4,6-dihydroxy-5-sulfooxyoxan-3-yl]oxy-2-hydroxy-4-(sulfomethyl)-5-sulfooxyoxan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Xlogp | -10.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acyl glycosides |
| Molecular Formula | C26H41NO34S4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZFGMDIBRIDKWMY-PASTXAENSA-N |
| Fcsp3 | 0.8846153846153846 |
| Logs | 2.793 |
| Rotatable Bond Count | 18.0 |
| State | Solid |
| Logd | -3.348 |
| Synonyms | alpha-Heparin, Arteven, Bemiparin, Certoparin, Clexane, Clivarine, Dalteparin, Enoxaparin, Eparina, Fraxiparin, Heparin, Heparin Sodium, Heparin sulfate, Heparin sulphate, Heparinate, Heparinic acid, Heparinsodiumsalt, Thromboliquine |
| Substituent Name | Fatty acyl glycoside of mono- or disaccharide, Disaccharide sulfate, N-acyl-alpha-hexosamine, O-glucuronide, 1-o-glucuronide, Glucuronic acid or derivatives, Glucosamine, Amino sugar, O-glycosyl compound, Glycosyl compound, Disaccharide, Pyran carboxylic acid, Pyran carboxylic acid or derivatives, Amino saccharide, Sulfuric acid monoester, Sulfuric acid ester, Alkyl sulfate, Sulfate-ester, Pyran, Oxane, Dicarboxylic acid or derivatives, Saccharide, Alkanesulfonic acid, Sulfonyl, Sulfonic acid derivative, Sulfonic acid, Organic sulfuric acid or derivatives, Secondary alcohol, Hemiacetal, 1,2-diol, Oxacycle, Organoheterocyclic compound, Organic 1,3-dipolar compound, Propargyl-type 1,3-dipolar organic compound, Ether, Carboxylic acid, Carboxylic acid derivative, Carboximidic acid derivative, Carboximidic acid, Acetal, Hydrocarbon derivative, Organosulfur compound, Organooxygen compound, Organonitrogen compound, Carbonyl group, Alcohol, Aliphatic heteromonocyclic compound |
| Compound Name | Sodium heparin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1039.04 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1039.04 |
| Hydrogen Bond Acceptor Count | 34.0 |
| Molecular Weight | 1039.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.2323989999999951 |
| Inchi | InChI=1S/C26H41NO34S4/c1-4(28)27-7-9(30)8(29)6(2-52-63(43,44)45)53-24(7)56-15-10(31)11(32)25(58-19(15)21(36)37)55-13-5(3-62(40,41)42)14(60-64(46,47)48)26(59-22(13)38)57-16-12(33)17(61-65(49,50)51)23(39)54-18(16)20(34)35/h5-19,22-26,29-33,38-39H,2-3H2,1H3,(H,27,28)(H,34,35)(H,36,37)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/t5-,6+,7+,8+,9+,10+,11+,12-,13-,14+,15-,16-,17+,18+,19-,22-,23?,24+,25+,26-/m0/s1 |
| Smiles | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@H]3[C@@H]([C@H]([C@H](O[C@@H]3O)O[C@H]4[C@@H]([C@H](C(O[C@H]4C(=O)O)O)OS(=O)(=O)O)O)OS(=O)(=O)O)CS(=O)(=O)O)O)O)COS(=O)(=O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all