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- ChemComp-LGC: D-glucono-1,5-lactone -

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Basic information

EntryDatabase: PDB chemical components / ID: LGC
NameName: D-glucono-1,5-lactone
Synonyms: (3S,4R,5R,6S)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-ONE; GLUCONOLACTONE

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Chemical information

Composition
Formula: C6H10O6 / Number of atoms: 22 / Formula weight: 178.14 / Formal charge: 0
Others

1e6x

Type: D-saccharide / PDB classification: ATOMS / Three letter code: LGC / Model coordinates PDB-ID: 1E6X
History
Create componentAug 25, 2000
Modify descriptorJun 4, 2011
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify linking typeJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
Modify leaving atom flagJul 17, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / 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 10.04O=C1OC(CO)C(O)C(O)C1O
CACTVS 3.341OC[CH]1OC(=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(=O)O1)O)O)O)O

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O

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InChI

InChI 1.03InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1

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InChIKey

InChI 1.03PHOQVHQSTUBQQK-SQOUGZDYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-one (non-preferred name)
OpenEye OEToolkits 1.5.0(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one

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