Structure Database (LMSD)

Common Name
(S)-malyl N-acetyl-alpha-D-glucosaminide
Systematic Name
(2S)-2-[(2-acetamido-2-deoxy-α-D-glucopyranosyl)oxy]butanedioic acid
Synonyms
  • (2S)-2-[(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)oxy]succinic acid
  • GlcNAc-Mal
  • alpha-D-GlcNAc-L-Mal
  • malyl-N-acetyl-D-glucosamine
LM ID
LMFA13010059
Formula
C12H19NO10
Exact Mass
Calculate m/z
337.100899
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty acyl glycosides [FA13]
Fatty acyl glycosides of mono- and disaccharides [FA1301]

String Representations

InChiKey (Click to copy)
COBMRTSHZAUOCY-BVKYVCSXSA-N
InChi (Click to copy)
InChI=1S/C12H19NO10/c1-4(15)13-8-10(19)9(18)6(3-14)23-12(8)22-5(11(20)21)2-7(16)17/h5-6,8-10,12,14,18-19H,2-3H2,1H3,(H,13,15)(H,16,17)(H,20,21)/t5-,6+,8+,9+,10+,12-/m0/s1
SMILES (Click to copy)
O[C@H]1[C@@H]([C@H]([C@@H](O[C@@H](CC(O)=O)C(O)=O)O[C@@H]1CO)NC(C)=O)O

Other Databases

CHEBI ID
64882
PubChem CID
57339291
PDB ID
GMT

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 294.78
Topological Polar Surface Area 184.92
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP -1.12
Molar Refractivity 73.69

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Created at
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Updated at
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