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- ChemComp-KDO: 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: KDO
NameName: 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

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Chemical information

Composition
Formula: C8H14O8 / Number of atoms: 30 / Formula weight: 238.192 / Formal charge: 0
Others

1fcp

Type: D-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: KDO / Model coordinates PDB-ID: 1FCP
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Other modificationAug 12, 2019
Other modificationDec 19, 2019
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / DrugBank / Nikkaji / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341OC[C@@H](O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O
OpenEye OEToolkits 1.5.0C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O)[C@@H](CO)O)O)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03NNLZBVFSCVTSLA-HXUQBWEZSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-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

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CONDENSED IUPAC CARBOHYDRATE SYMBOL

GMML 1.0DKdopa

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IUPAC CARBOHYDRATE SYMBOL

PDB-CARE 1.0a-D-Kdop

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SNFG CARBOHYDRATE SYMBOL

GMML 1.0Kdo

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PDB entries

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