M55

benzyl alpha-D-glucopyranuronate

Created:	2019-10-03
Last modified:	2020-07-17

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1 entries where M55 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	5
Bond Count	37
Aromatic Bond Count	6

2D diagram of M55

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Chemical Component Summary
Name	benzyl alpha-D-glucopyranuronate
Synonyms	Benzyl D-glucuronoate
Systematic Name (OpenEye OEToolkits)	(phenylmethyl) (2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5,6-tetrakis(oxidanyl)oxane-2-carboxylate
Formula	C₁₃ H₁₆ O₇
Molecular Weight	284.262
Type	D-SACCHARIDE, ALPHA LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(=O)OCc2ccccc2
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)COC(=O)C2C(C(C(C(O2)O)O)O)O
Canonical SMILES	CACTVS	3.385	O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)OCc2ccccc2
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)COC(=O)[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)O)O)O
InChI	InChI	1.03	InChI=1S/C13H16O7/c14-8-9(15)11(20-12(17)10(8)16)13(18)19-6-7-4-2-1-3-5-7/h1-5,8-12,14-17H,6H2/t8-,9-,10+,11-,12-/m0/s1
InChIKey	InChI	1.03	MYEUFSLWFIOAGY-SVNGYHJRSA-N

Related Resource References

Resource Name	Reference
PubChem	97302335

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.