(2R)-2-{[(2R,3R,4R,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy}propanoic acid

• ChemBase ID: 132360
• Molecular Formular: C9H17NO7
• Molecular Mass: 251.23378
• Monoisotopic Mass: 251.10050189
• SMILES: C[C@H](C(=O)O)O[C@H]([C@H](C=O)N)[C@@H]([C@@H](CO)O)O
• Canonical SMILES: O=C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O[C@@H](C(=O)O)C)N
• InChI: InChI=1S/C9H17NO7/c1-4(9(15)16)17-8(5(10)2-11)7(14)6(13)3-12/h2,4-8,12-14H,3,10H2,1H3,(H,15,16)/t4-,5+,6-,7-,8-/m1/s1
• InChIKey: ZZHZYDXMAKUKNS-OZRXBMAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(2R,3R,4R,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy}propanoic acid
• IUPAC Traditional name: (+)-muramic acid
• Synonyms: 2-Amino-3-O-(1-carboxyethyl)-2-deoxy-D-glucose; Muramic acid

Database IDs

• CAS Number: 1114-41-6
• MDL Number: MFCD00213428
• Beilstein Number: 1713780
• PubChem SID: 162226637; 24896737
• PubChem CID: 92864

CALCULATED PROPERTIES

• Acid pKa: 3.3475487
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -5.242611
• LogD (pH = 7.4): -5.866777
• Log P: -5.2328415
• Molar Refractivity: 54.3328 cm^3
• Polarizability: 22.262135 Å^3
• Polar Surface Area: 150.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥95%

DETAILS

Sigma Aldrich - M2503

包装
25 mg in poly bottle
5 mg in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. M2503.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.