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NGE : Summary
Code
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NGE
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One-letter code
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X
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Molecule name
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N-glycolyl-beta-neuraminic acid
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Synonyms
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N-glycolylneuraminic acid
sialic acid
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Systematic names
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Formula
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C11 H19 N O10
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Formal charge
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0
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Molecular weight
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325.269 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(O)OC(C(O)C(O)CO)C(NC(=O)CO)C(O)C1 |
SMILES
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CACTVS |
3.352 |
OC[CH](O)[CH](O)[CH]1O[C](O)(C[CH](O)[CH]1NC(=O)CO)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.6.1 |
C1C(C(C(OC1(C(=O)O)O)C(C(CO)O)O)NC(=O)CO)O |
Canonical SMILES
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CACTVS |
3.352 |
OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1NC(=O)CO)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.6.1 |
C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O |
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IUPAC InChI | InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11-/m0/s1 |
IUPAC InChI key | FDJKUWYYUZCUJX-AJKRCSPLSA-N |
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wwPDB Information |
Atom count
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41 (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, beta linking
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Type code
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ATOMS
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2009-11-05
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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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