KDE

prop-2-en-1-yl 3-deoxy-beta-L-gulo-oct-2-ulopyranosidonic acid

Created:	2008-01-18
Last modified:	2020-07-17

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1 entries where KDE is found as a standalone ligand

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

2D diagram of KDE

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Chemical Component Summary
Name	prop-2-en-1-yl 3-deoxy-beta-L-gulo-oct-2-ulopyranosidonic acid
Synonyms	ALPHA-7-EPI-(3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID)-2-O-ALLYL; prop-2-en-1-yl 3-deoxy-beta-L-gulo-oct-2-ulosidonic acid; prop-2-en-1-yl 3-deoxy-L-gulo-oct-2-ulosidonic acid; prop-2-en-1-yl 3-deoxy-gulo-oct-2-ulosidonic acid
Systematic Name (OpenEye OEToolkits)	(2R,4R,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-prop-2-enoxy-oxane-2-carboxylic acid
Formula	C₁₁ H₁₈ O₈
Molecular Weight	278.256
Type	D-SACCHARIDE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C1(OC\C=C)OC(C(O)CO)C(O)C(O)C1
SMILES	CACTVS	3.341	OC[CH](O)[CH]1O[C](C[CH](O)[CH]1O)(OCC=C)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	C=CCOC1(CC(C(C(O1)C(CO)O)O)O)C(=O)O
Canonical SMILES	CACTVS	3.341	OC[C@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@H](CO)O)O)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C11H18O8/c1-2-3-18-11(10(16)17)4-6(13)8(15)9(19-11)7(14)5-12/h2,6-9,12-15H,1,3-5H2,(H,16,17)/t6-,7+,8-,9-,11-/m1/s1
InChIKey	InChI	1.03	LEEKAQBTVJRLOA-WNPHYYBUSA-N

Related Resource References

Resource Name	Reference
PubChem	49867192

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.