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- ChemComp-EQV: Loganic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: EQV
NameName: Loganic acid
Synonyms: (1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxyl

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Chemical information

Composition
Formula: C16H24O10 / Number of atoms: 50 / Formula weight: 376.356 / Formal charge: 0
Others

6c8r

Type: D-saccharide / PDB classification: ATOMS / Three letter code: EQV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6C8R
History
Create componentJan 29, 2018
Initial releaseFeb 7, 2018
Other modificationJul 3, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / KEGG_Ligand / LipidMaps / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01CC1C(CC2C(=COC(C12)OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)O
CACTVS 3.385C[CH]1[CH](O)C[CH]2[CH]1[CH](OC=C2C(O)=O)O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.6CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H]1[C@@H](O)C[C@H]2[C@@H]1[C@@H](OC=C2C(O)=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O
OpenEye OEToolkits 2.0.6C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

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InChI

InChI 1.03InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1

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InChIKey

InChI 1.03JNNGEAWILNVFFD-CDJYTOATSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxyl
OpenEye OEToolkits 2.0.6(1~{S},4~{a}~{S},6~{S},7~{R},7~{a}~{S})-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2

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PDB entries

Showing all 1 items

PDB-6c8r:
Loganic acid O-methyltransferase complexed with SAH and loganic acid

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