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ISD : Summary
Code
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ISD
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One-letter code
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X
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Molecule name
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ISOASCORBIC ACID
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Systematic names
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Formula
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C6 H8 O6
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Formal charge
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0
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Molecular weight
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176.124 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C1OC(C(O)=C1O)C(O)CO |
SMILES
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CACTVS |
3.341 |
OC[CH](O)[CH]1OC(=O)C(=C1O)O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
C(C(C1C(=C(C(=O)O1)O)O)O)O |
Canonical SMILES
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CACTVS |
3.341 |
OC[C@@H](O)[C@H]1OC(=O)C(=C1O)O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C([C@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O |
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IUPAC InChI | InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5-/m1/s1 |
IUPAC InChI key | CIWBSHSKHKDKBQ-DUZGATOHSA-N |
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wwPDB Information |
Atom count
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20 (12 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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No
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Standard parent
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Not Assigned
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Defined at
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2007-04-24
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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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