CHEBI:43053 - heparin disaccharide I-S(4−)

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ChEBI Name heparin disaccharide I-S(4−)
ChEBI ID CHEBI:43053
ChEBI ASCII Name heparin disaccharide I-S(4-)
Definition A monocarboxylic acid anion obtained by deprotonation of the carboxy group, both sulfate groups and sulfamic acid group of HP_dp02_0009.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C12H15NO19S3
Net Charge -4
Average Mass 573.442
Monoisotopic Mass 572.94224
InChI InChI=1S/C12H19NO19S3/c14-3-1-4(10(16)17)30-12(8(3)32-35(25,26)27)31-9-5(2-28-34(22,23)24)29-11(18)6(7(9)15)13-33(19,20)21/h1,3,5-9,11-15,18H,2H2,(H,16,17)(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-4/t3-,5+,6+,7+,8+,9+,11-,12-/m0/s1
InChIKey LRPGJWKAYQRIAQ-GYBHJADLSA-J
SMILES O(S([O-])(=O)=O)[C@H]1[C@@H](OC(=C[C@@H]1O)C(=O)[O-])O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS([O-])(=O)=O)O)NS([O-])(=O)=O)O
ChEBI Ontology
Outgoing heparin disaccharide I-S(4−) (CHEBI:43053) is a carbohydrate acid derivative anion (CHEBI:63551)
heparin disaccharide I-S(4−) (CHEBI:43053) is a monocarboxylic acid anion (CHEBI:35757)
heparin disaccharide I-S(4−) (CHEBI:43053) is a organic sulfamate oxoanion (CHEBI:61660)
heparin disaccharide I-S(4−) (CHEBI:43053) is a organosulfate oxoanion (CHEBI:58958)
heparin disaccharide I-S(4−) (CHEBI:43053) is conjugate base of HP_dp02_0009 (CHEBI:138683)
Incoming HP_dp02_0009 (CHEBI:138683) is conjugate acid of heparin disaccharide I-S(4−) (CHEBI:43053)
IUPAC Name
2-deoxy-4-O-(4-deoxy-2-O-sulfonato-α-L-threo-hex-4-enopyranuronosyl)-6-O-sulfonato-2-(sulfonatoamino)-α-D-glucopyranose
Synonym Source
(2R,3R,4S)-2-({(2R,3S,4R,5R,6S)-4,6-dihydroxy-5-(sulfonatoamino)-2-[(sulfonatooxy)methyl]tetrahydro-2H-pyran-3-yl}oxy)-4-hydroxy-3-(sulfonatooxy)-3,4-dihydro-2H-pyran-6-carboxylate (non-preferred name) PDBeChem
Manual Xrefs Databases
DB02322 DrugBank
H1S PDBeChem
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Last Modified
24 January 2020