Molecule

(2R)-2-{[(2R,3S,4R,5R,6S)-2-[(acetyloxy)methyl]-5-acetamido-3-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxyoxan-4-yl]oxy}propanoic acid

AlkaPlorer ID: AK252254

Synonym: None

IUPAC Name: (2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(acetyloxymethyl)-6-hydroxyoxan-4-yl]oxypropanoic acid

Structure

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

InChI: InChI=1S/C21H34N2O14/c1-7(19(30)31)34-18-14(23-9(3)26)20(32)35-12(6-33-10(4)27)17(18)37-21-13(22-8(2)25)16(29)15(28)11(5-24)36-21/h7,11-18,20-21,24,28-29,32H,5-6H2,1-4H3,(H,22,25)(H,23,26)(H,30,31)/t7-,11-,12-,13-,14-,15-,16-,17-,18-,20+,21+/m1/s1

InChIKey: GKOAKWSMCSQKMH-ICIGHIHSSA-N

Reference

Structure of the Cell Wall of Staphylococcus aureus, Strain Copenhagen. III. Further Studies of the Disaccharides<sup>*</sup>

PubChem CID: 163084087

LOTUS: LTS0093786

SuperNatural Ⅲ: SN0108178-01

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Staphylococcus aureus	Staphylococcus	Staphylococcaceae	Bacillales	Bacilli	Bacillota	None	Bacteria

Properties Information

Molecule Weight: 538.5030000000003

TPSA？: 246.61999999999992

MolLogP？: -2.360799999999993

Number of H-Donors: 7

Number of H-Acceptors: 13

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi