3BU

L-allose

Created:	2014-07-23
Last modified:	2020-06-24

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1 entries where 3BU is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	24
Chiral Atom Count	4
Bond Count	23
Aromatic Bond Count	0

2D diagram of 3BU

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Chemical Component Summary
Name	L-allose
Systematic Name (OpenEye OEToolkits)	(2S,3S,4S,5S)-2,3,4,5,6-pentakis(oxidanyl)hexanal
Formula	C₆ H₁₂ O₆
Molecular Weight	180.156
Type	L-SACCHARIDE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=CC(O)C(O)C(O)C(O)CO
SMILES	CACTVS	3.370	OC[CH](O)[CH](O)[CH](O)[CH](O)C=O
SMILES	OpenEye OEToolkits	1.7.6	C(C(C(C(C(C=O)O)O)O)O)O
Canonical SMILES	CACTVS	3.370	OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	C([C@@H]([C@@H]([C@@H]([C@@H](C=O)O)O)O)O)O
InChI	InChI	1.03	InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m1/s1
InChIKey	InChI	1.03	GZCGUPFRVQAUEE-MOJAZDJTSA-N

Related Resource References

Resource Name	Reference
PubChem	111317
ChEBI	CHEBI:37746

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