Chemical Components in the PDB

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KDE : Summary

Code

KDE

One-letter code

X

Molecule 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 names

ProgramVersionName
ACDLabs 10.04 prop-2-en-1-yl 3-deoxy-beta-L-gulo-oct-2-ulopyranosidonic acid
OpenEye OEToolkits 1.5.0 (2R,4R,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-prop-2-enoxy-oxane-2-carboxylic acid

Formula

C11 H18 O8

Formal charge

0

Molecular weight

278.256 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

LEEKAQBTVJRLOA-WNPHYYBUSA-N
KDE

wwPDB Information

Atom count

37 (19 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2008-01-18

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned