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- ChemComp-H6P: (2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate -

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Basic information

EntryDatabase: PDB chemical components / ID: H6P
NameName: (2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate

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Chemical information

Composition
Formula: C5H12O8P2 / Number of atoms: 27 / Formula weight: 262.092 / Formal charge: 0
Others

3szl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H6P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SZL
History
Create componentJul 22, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / KEGG_Ligand / LipidMaps / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / 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 12.01O=P(O)(O)OP(=O)(OC\C=C(/C)CO)O
CACTVS 3.370CC(CO)=CCO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.2CC(=CCOP(=O)(O)OP(=O)(O)O)CO

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SMILES CANONICAL

CACTVS 3.370C\C(CO)=C/CO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.2C/C(=C\CO[P@@](=O)(O)OP(=O)(O)O)/CO

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InChI

InChI 1.03InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+

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InChIKey

InChI 1.03MDSIZRKJVDMQOQ-GORDUTHDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate
OpenEye OEToolkits 1.7.2[(E)-3-methyl-4-oxidanyl-but-2-enyl] phosphono hydrogen phosphate

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