Chemical Components in the PDB

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KME : Summary

Code

KME

One-letter code

X

Molecule name

(1E)-prop-1-en-1-yl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosidonic acid

Synonyms

(1E)-prop-1-en-1-yl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulosidonic acid
(1E)-prop-1-en-1-yl 3-deoxy-7-O-methyl-D-manno-oct-2-ulosidonic acid
(1E)-prop-1-en-1-yl 3-deoxy-7-O-methyl-manno-oct-2-ulosidonic acid

Systematic names

ProgramVersionName
ACDLabs 11.02 (1E)-prop-1-en-1-yl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosidonic acid
OpenEye OEToolkits 1.6.1 (2R,4R,5R,6S)-4,5-dihydroxy-6-[(1R)-2-hydroxy-1-methoxy-ethyl]-2-[(E)-prop-1-enoxy]oxane-2-carboxylic acid

Formula

C12 H20 O8

Formal charge

0

Molecular weight

292.282 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(O)C1(O/C=C/C)OC(C(O)C(O)C1)C(OC)CO
SMILES CACTVS 3.352 CO[CH](CO)[CH]1O[C](C[CH](O)[CH]1O)(OC=CC)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 CC=COC1(CC(C(C(O1)C(CO)OC)O)O)C(=O)O
Canonical SMILES CACTVS 3.352 CO[C@H](CO)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(O\C=C\C)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 C/C=C/O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)OC)O)O)C(=O)O

IUPAC InChI

InChI=1S/C12H20O8/c1-3-4-19-12(11(16)17)5-7(14)9(15)10(20-12)8(6-13)18-2/h3-4,7-10,13-15H,5-6H2,1-2H3,(H,16,17)/b4-3+/t7-,8-,9-,10-,12-/m1/s1

IUPAC InChI key

HGSGCVUFLKROQP-PPCCDUSGSA-N
KME

wwPDB Information

Atom count

40 (20 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

Yes

Standard parent

KDO

Defined at

2009-08-06

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned