Structure Database (LMSD)

Common Name
Deoxyloganin
Systematic Name
Synonyms
LM ID
LMPR0102070005
Status
Active
Exact Mass
Calculate m/z
374.157685
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
KMHXLGLJTQHEIM-OUEWTLASSA-N
InChi (Click to copy)
InChI=1S/C17H26O9/c1-7-3-4-8-9(15(22)23-2)6-24-16(11(7)8)26-17-14(21)13(20)12(19)10(5-18)25-17/h6-8,10-14,16-21H,3-5H2,1-2H3/t7-,8+,10+,11+,12+,13-,14+,16-,17-/m0/s1
SMILES (Click to copy)
[C@@]12([H])[C@@H](C)CC[C@]1([H])C(C(=O)OC)=CO[C@H]2O[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 339.41
Topological Polar Surface Area 139.05
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 0.88
Molar Refractivity 88.76

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Created at
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Updated at
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