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3HD : Summary
Code
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3HD
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One-letter code
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X
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Molecule name
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1,5-anhydro-3-O-methyl-D-mannitol
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Systematic names
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Formula
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C7 H14 O5
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Formal charge
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0
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Molecular weight
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178.183 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O(C)C1C(O)C(OCC1O)CO |
SMILES
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CACTVS |
3.341 |
CO[CH]1[CH](O)CO[CH](CO)[CH]1O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
COC1C(COC(C1O)CO)O |
Canonical SMILES
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CACTVS |
3.341 |
CO[C@@H]1[C@H](O)CO[C@H](CO)[C@H]1O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CO[C@@H]1[C@@H](CO[C@@H]([C@H]1O)CO)O |
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IUPAC InChI | InChI=1S/C7H14O5/c1-11-7-4(9)3-12-5(2-8)6(7)10/h4-10H,2-3H2,1H3/t4-,5-,6-,7-/m1/s1 |
IUPAC InChI key | GWYGLRYBQUSWAT-DBRKOABJSA-N |
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wwPDB Information |
Atom count
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26 (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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2006-06-30
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Last modified at
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2024-09-27
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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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