Chemical Components in the PDB

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DO8 : Summary

Code

DO8

One-letter code

X

Molecule name

3-deoxy-8-O-phosphono-alpha-D-manno-oct-2-ulopyranosonic acid

Synonyms

3-DEOXY-D-MANNO-2-OCTULOSONATE-8-PHOSPHATE
3-deoxy-8-O-phosphono-alpha-D-manno-oct-2-ulosonic acid
3-deoxy-8-O-phosphono-D-manno-oct-2-ulosonic acid
3-deoxy-8-O-phosphono-manno-oct-2-ulosonic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 3-deoxy-8-O-phosphono-alpha-D-manno-oct-2-ulopyranosonic acid
OpenEye OEToolkits 1.5.0 (2R,4R,5R,6R)-2,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-phosphonooxy-ethyl]oxane-2-carboxylic acid

Formula

C8 H15 O11 P

Formal charge

0

Molecular weight

318.172 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCC(O)C1OC(O)(C(=O)O)CC(O)C1O
SMILES CACTVS 3.341 O[CH](CO[P](O)(O)=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(COP(=O)(O)O)O)O)O
Canonical SMILES CACTVS 3.341 O[C@H](CO[P](O)(O)=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](COP(=O)(O)O)O)O)O

IUPAC InChI

InChI=1S/C8H15O11P/c9-3-1-8(14,7(12)13)19-6(5(3)11)4(10)2-18-20(15,16)17/h3-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/t3-,4-,5-,6-,8-/m1/s1

IUPAC InChI key

IZZNRKJLBIYBJN-HXUQBWEZSA-N
DO8

wwPDB Information

Atom count

35 (20 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide, alpha linking

Type code

ATOMS

Is modified

Yes

Standard parent

KDO

Defined at

2004-08-18

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned