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- ChemComp-IHS: D-MYO-INOSITOL-HEXASULPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: IHS
NameName: D-myo-inositol-hexasulphate

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Chemical information

Composition
Formula: C6H12O24S6 / Number of atoms: 48 / Formula weight: 660.535 / Formal charge: 0
Others

1u25

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IHS / Model coordinates PDB-ID: 1U25
History
Create componentMay 23, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / Nikkaji / PubChem_TPharma / SureChEMBL / 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=S(=O)(O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O
CACTVS 3.352O[S](=O)(=O)O[CH]1[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O
OpenEye OEToolkits 1.7.0C1(C(C(C(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.352O[S](=O)(=O)O[C@@H]1[C@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@H]1O[S](O)(=O)=O
OpenEye OEToolkits 1.7.0C1(C(C(C(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C6H12O24S6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H,7,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)/t1-,2-,3-,4+,5-,6-

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InChIKey

InChI 1.03NBTMNFYXJYCQHQ-GPIVLXJGSA-N

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SYSTEMATIC NAME

ACDLabs 11.02(1R,2S,3r,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexayl hexakis(hydrogen sulfate)
OpenEye OEToolkits 1.6.1(2,3,4,5,6-pentasulfooxycyclohexyl) hydrogen sulfate

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