Basic information
- Standard SMILES
CC(=O)N[C@H]1[C@H](O[C@@H]2C3COC(O3)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O- InChIKey
UPFMKPIBAIPLHT-XECZBHTRSA-L- Molecular formula
- C37H57N7O20-2
- Average molar mass
- 919.9 g/mol
- Monoisotopic mass
- 919.36583723
Names & identifiers
- Preferred name
- GlcNAc-1,6-anhMurNAc-L-Ala-gamma-D-Glu-DAP-D-Ala
- IUPAC
- (2R,6S)-6-[[(4R)-4-[[(2S)-2-[[(2R)-2-[[(2S,3R,4R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-4-carboxylatobutanoyl]amino]-2-azaniumyl-7-[[(1R)-1-carboxylatoethyl]amino]-7-oxoheptanoate
Names & synonyms
GlcNAc-1,6-anhMurNAc-L-Ala-gamma-D-Glu-DAP-D-AlaDTXSID201343596
Database identifiers
- PubChem CID
- 90657173
- DTXSID
DTXSID201343596
Properties
Computed structural properties
- XLogP
- -5.7
- Topological polar surface area
- 429 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 20
- Rotatable bonds
- 21
- Heavy atoms
- 64
- Formal charge
- -2
- Complexity
- 1,690
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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