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- ChemComp-I6P: INOSITOL 1,2,3,4,5,6-HEXAKISPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: I6P
Status

IHP

Status: Obsoleted / Replaced by: IHP
NameName: inositol 1,2,3,4,5,6-hexakisphosphate / Synonyms: MYO-INOSITOL HEXAKISPHOSPHATE

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Chemical information

Composition
Formula: C6H18O24P6 / Number of atoms: 54 / Formula weight: 660.035 / Formal charge: 0
Others

2xal

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: I6P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XAL
History
Create componentMar 31, 2010
Modify descriptorJun 4, 2011
Modify synonymsFeb 17, 2012
Obsolete componentOct 14, 2020
External linksUniChem / ChemSpider / 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(OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O)(O)O
CACTVS 3.352O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
OpenEye OEToolkits 1.6.1C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.352O[P](O)(=O)O[C@@H]1[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O
OpenEye OEToolkits 1.6.1C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C6H18O24P6/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,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-

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InChIKey

InChI 1.03IMQLKJBTEOYOSI-GPIVLXJGSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,2S,3r,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexayl hexakis[dihydrogen (phosphate)]
OpenEye OEToolkits 1.6.1(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate

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