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I4D : Summary
Code 
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I4D
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One-letter code 
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X
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Molecule name 
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D-MYO-INOSITOL-4-PHOSPHATE
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Systematic names 
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Formula 
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C6 H13 O9 P
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Formal charge 
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0
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Molecular weight 
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260.136 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=P(O)(OC1C(O)C(O)C(O)C(O)C1O)O |
SMILES
|
CACTVS |
3.385 |
O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O |
Canonical SMILES
|
CACTVS |
3.385 |
O[C@H]1[C@H](O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H]1O |
Canonical SMILES
|
OpenEye OEToolkits |
1.9.2 |
[C@H]1([C@H](C([C@H]([C@H](C1O)O)O)OP(=O)(O)O)O)O |
|
IUPAC InChI  | InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3-,4+,5-,6-/m0/s1 |
IUPAC InChI key  | INAPMGSXUVUWAF-CNWJWELYSA-N |
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wwPDB Information |
Atom count 
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29 (16 without Hydrogen)
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Polymer type 
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Bound ligand
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Type description 
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non-polymer
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Type code 
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HETAIN
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Is modified 
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No
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Standard parent 
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Not Assigned
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Defined at 
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2011-11-04
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Last modified at 
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2014-09-05
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Status 
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Released
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Obsoleted 
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Not Assigned
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