46I

beta-D-glucopyranosyl 1,3,4,6-tetrakisphosphate

Created:	2023-07-12
Last modified:	2024-02-28

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1 entries where 46I is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	5
Bond Count	44
Aromatic Bond Count	0

2D diagram of 46I

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Chemical Component Summary
Name	beta-D-glucopyranosyl 1,3,4,6-tetrakisphosphate
Synonyms	[(2S,3R,4R,5R,6R)-3-oxidanyl-2,5-diphosphonooxy-6-(phosphonooxymethyl)oxan-4-yl] dihydrogen phosphate
Systematic Name (OpenEye OEToolkits)	[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-oxidanyl-2,5-diphosphonooxy-6-(phosphonooxymethyl)oxan-4-yl] dihydrogen phosphate
Formula	C₆ H₁₆ O₁₈ P₄
Molecular Weight	500.075
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	O[CH]1[CH](O[CH](CO[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O)O[P](O)(O)=O
SMILES	OpenEye OEToolkits	2.0.7	C(C1C(C(C(C(O1)OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
Canonical SMILES	CACTVS	3.385	O[C@H]1[C@@H](O[C@H](CO[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O)O[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
InChI	InChI	1.06	InChI=1S/C6H16O18P4/c7-3-5(23-27(14,15)16)4(22-26(11,12)13)2(1-20-25(8,9)10)21-6(3)24-28(17,18)19/h2-7H,1H2,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)/t2-,3-,4-,5-,6+/m1/s1
InChIKey	InChI	1.06	HWPKOYDCMYQLFR-UKFBFLRUSA-N

Related Resource References

Resource Name	Reference
PubChem	170838590

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.