Chemical Components in the PDB

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KDO : Summary

Code

KDO

One-letter code

X

Molecule name

3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid

Synonyms

3-deoxy-d-manno-oct-2-ulopyranosonic acid
2-keto-3-deoxy-D-mannooctanoic acid
3-deoxy-alpha-D-manno-oct-2-ulosonic acid
3-deoxy-D-manno-oct-2-ulosonic acid
3-deoxy-manno-oct-2-ulosonic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid
OpenEye OEToolkits 1.5.0 (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,4,5-trihydroxy-oxane-2-carboxylic acid

Formula

C8 H14 O8

Formal charge

0

Molecular weight

238.192 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C1(O)OC(C(O)CO)C(O)C(O)C1
SMILES CACTVS 3.341 OC[CH](O)[CH]1O[C](O)(C[CH](O)[CH]1O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C1C(C(C(OC1(C(=O)O)O)C(CO)O)O)O
Canonical SMILES CACTVS 3.341 OC[C@@H](O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O)[C@@H](CO)O)O)O

IUPAC InChI

InChI=1S/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/t3-,4-,5-,6-,8-/m1/s1

IUPAC InChI key

NNLZBVFSCVTSLA-HXUQBWEZSA-N
KDO

wwPDB Information

Atom count

30 (16 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide, alpha linking

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned