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- ChemComp-S6P: D-SORBITOL-6-PHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: S6P
NameName: D-sorbitol-6-phosphate / Synonyms: 1-O-PHOSPHONO-D-GLUCITOL; D-GLUCITOL-6-PHOSPHATE

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Chemical information

Composition
Formula: C6H15O9P / Number of atoms: 31 / Formula weight: 262.152 / Formal charge: 0
Others

1xtb

Type: D-SACCHARIDE / PDB classification: ATOMS / Three letter code: S6P / Model coordinates PDB-ID: 1XTB
History
Create componentOct 28, 2004
Modify descriptorJun 4, 2011
Modify synonymsMay 27, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / DrugBank / Metabolights / NMRShiftDB / Nikkaji / PubChem / 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 10.04O=P(O)(O)OCC(O)C(O)C(O)C(O)CO
CACTVS 3.341OC[CH](O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0C(C(C(C(C(COP(=O)(O)O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.341OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0C([C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1

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InChIKey

InChI 1.03GACTWZZMVMUKNG-SLPGGIOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-O-phosphono-D-glucitol
OpenEye OEToolkits 1.5.0[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dihydrogen phosphate

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