Structure Database (LMSD)

Common Name
Loganin
Systematic Name
Synonyms
LM ID
LMPR0102070001
Formula
C17H26O10
Exact Mass
Calculate m/z
390.1526
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra
View ion mobility data

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C10 isoprenoids (monoterpenes) [PR0102]
Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids [PR010207]

String Representations

InChiKey (Click to copy)
AMBQHHVBBHTQBF-UOUCRYGSSA-N
InChi (Click to copy)
InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1
SMILES (Click to copy)
[C@@]12([H])[C@@H](C)[C@H](C[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)O

References

Other Databases

KEGG ID
C01433
CHEBI ID
15771
PubChem CID
87691
Cayman ID
19997

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 348.20
Topological Polar Surface Area 159.28
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 10
logP 0.14
Molar Refractivity 90.67

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Created at
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Updated at
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