PRD_900037

alpha-melibiose

Created:	2020-05-08
Last modified:	2020-07-29

PRD_900037 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 6EPZ.

Find Related PDB Entries
9 entries where PRD_900037 is present

Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	10
Bond Count	46
Aromatic Bond Count	0

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	alpha-melibiose
Systematic Name (OpenEye OEToolkits)	(2~{S},3~{R},4~{S},5~{S},6~{R})-6-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy methyl]oxane-2,3,4,5-tetrol
Formula	C₁₂ H₂₂ O₁₁
Molecular Weight	342.296
Type	SACCHARIDE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(C(C(O)C(O)C(O1)CO)O)OCC2C(C(C(C(O)O2)O)O)O
SMILES	CACTVS	3.385	OC[CH]1O[CH](OC[CH]2O[CH](O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	2.0.7	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O
Canonical SMILES	CACTVS	3.385	OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)O)O)O)O)O)O)O
InChI	InChI	1.03	InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-, 10-,11+,12+/m1/s1
InChIKey	InChI	1.03	DLRVVLDZNNYCBX-CQHUIXDMSA-N

Related Resource References

Resource Name	Reference
PubChem	6602503

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.