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- ChemComp-PSJ: D-psicose -

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Basic information

EntryDatabase: PDB chemical components / ID: PSJ
NameName: D-psicose

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Chemical information

Composition
Formula: C6H12O6 / Number of atoms: 24 / Formula weight: 180.156 / Formal charge: 0
Others

3itv

Type: D-SACCHARIDE / PDB classification: ATOMS / Three letter code: PSJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ITV
History
Create componentSep 9, 2009
Modify descriptorJun 4, 2011
Modify atom idJun 24, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / DrugBank / Metabolights / Nikkaji / PubChem / PubChem_TPharma / Rhea / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 11.02O=C(C(O)C(O)C(O)CO)CO
CACTVS 3.352OC[CH](O)[CH](O)[CH](O)C(=O)CO
OpenEye OEToolkits 1.7.0C(C(C(C(C(=O)CO)O)O)O)O

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SMILES CANONICAL

CACTVS 3.352OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)CO
OpenEye OEToolkits 1.7.0C([C@H]([C@H]([C@H](C(=O)CO)O)O)O)O

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InChI

InChI 1.03InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m1/s1

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InChIKey

InChI 1.03BJHIKXHVCXFQLS-PUFIMZNGSA-N

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SYSTEMATIC NAME

ACDLabs 11.02D-psicose
OpenEye OEToolkits 1.6.1(3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

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