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MNA : Summary
Code
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MNA
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One-letter code
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X
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Molecule name
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2-O-methyl-5-N-acetyl-alpha-D-neuraminic acid
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Systematic names
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Formula
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C12 H21 N O9
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Formal charge
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0
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Molecular weight
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323.296 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(O)C1(OC)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 |
SMILES
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CACTVS |
3.341 |
CO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)CO)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OC)O |
Canonical SMILES
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CACTVS |
3.341 |
CO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC)O |
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IUPAC InChI | InChI=1S/C12H21NO9/c1-5(15)13-8-6(16)3-12(21-2,11(19)20)22-10(8)9(18)7(17)4-14/h6-10,14,16-18H,3-4H2,1-2H3,(H,13,15)(H,19,20)/t6-,7+,8+,9+,10+,12+/m0/s1 |
IUPAC InChI key | NJRVVFURCKKXOD-MIDKXNQYSA-N |
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wwPDB Information |
Atom count
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43 (22 without Hydrogen)
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Polymer type
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Saccharide
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Type description
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D-saccharide
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Type code
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ATOMS
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Is modified
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Yes
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Standard parent
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SIA
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Defined at
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1999-07-08
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Last modified at
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2020-07-17
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Status
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Released
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Obsoleted
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Not Assigned
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