PRD_900111

2alpha-alpha-mannobiose

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

PRD_900111 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 5WEY.

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64 entries where PRD_900111 is present

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

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Chemical Component Summary
Name	2alpha-alpha-mannobiose
Systematic Name (OpenEye OEToolkits)	(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxane-2,4,5-trio l
Formula	C₁₂ H₂₂ O₁₁
Molecular Weight	342.296
Type	SACCHARIDE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(C1C(O)OC(CO)C(O)C1O)C2OC(C(O)C(O)C2O)CO
SMILES	CACTVS	3.370	OC[CH]1O[CH](O)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	1.7.0	C(C1C(C(C(C(O1)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O
Canonical SMILES	CACTVS	3.370	OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
Canonical SMILES	OpenEye OEToolkits	1.7.0	C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O
InChI	InChI	1.03	InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+ ,10+,11+,12-/m1/s1
InChIKey	InChI	1.03	HIWPGCMGAMJNRG-LBGGPIGOSA-N

Related Resource References

Resource Name	Reference
PubChem	5288739
ChEMBL	CHEMBL1229953
ChEBI	CHEBI:61609

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