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N-acetyl-D-galactosamine

AlkaPlorer ID: AK001013

Synonym: 'N-Acetylgalactosamine', 'N-Acetyl-D-chondrosamine', 'Acetylglucosamine', 'N-Acetyl-D-galactosamine', 'MLS001333154', 'MLS001333153', 'MLSMR', 'SMR000857252', 'N-acetylmannosamine', 'N-Acetyl-D-glucosamine', 'Chitin', 'N-Acetyl-D-mannosamine', 'chitin', '4)-beta-D-GlcpNAc(1->n', 'GalNAc', 'beta-1,4-Poly-N-acetyl-D-glucosamine', '2-Acetamido-2-deoxy-D-galactose', 'acetylglucosamine', 'beta-N-Acetylglucosamine', 'N-acetyl-D-mannosamine', 'N-acetyl-D-galactosamine', 'N-Acetylmannosamine', 'ManNAc', '2-Acetamido-2-deoxy-D-mannose', '1,4-(N-Acetyl-beta-D-glucosaminyl)n', 'D-GalNAc'

IUPAC Name: N-[(2S,3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Structure

SMILES: CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O

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InChI: InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8+/m1/s1

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InChIKey: OVRNDRQMDRJTHS-UOLFYFMNSA-N

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Reference

Marine natural products

PubChem CID: 644170

CAS: 3615-17-6

SuperNatural Ⅲ: SN0276453-15

Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 221.209

TPSA？: 119.25

MolLogP？: -3.077599999999999

Number of H-Donors: 5

Number of H-Acceptors: 6

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens CD209 antigen Kd 8700000.0 nM 10.1039/C2MD20338C
Homo sapiens Early activation antigen CD69 IC50 1000000000.0 nM 10.1016/j.bmcl.2010.05.109
Homo sapiens MDA-MB-231 Activity nan None 10.1021/jm800873k
Rattus norvegicus Killer cell lectin-like receptor subfamily B member 1A IC50 199.53 nM 10.1016/j.bmcl.2010.05.109
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 22.98 % 10.21203/rs.3.rs-23951/v1

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT001999 CC(=O)C(=O)O.CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O>>CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO enzymemap_83360
AKRT002876 CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO>>CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O enzymemap_83360
AKRT003008 CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>CC(=O)N[C@@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O None
AKRT003009 CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O>>CC(=O)N[C@@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O enzymemap_43650
AKRT003557 CC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O>>CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O RXN-9987