Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0102070001
Common NameLoganin
Systematic Name-
Synonyms-
Exact Mass
390.1526 (neutral)    Calculate m/z:
FormulaC17H26O10
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids [PR010207]
PubChem CID87691
KEGG IDC01433
CHEBI ID15771
CAYMAN ID19997
InChIKeyAMBQHHVBBHTQBF-UOUCRYGSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
[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
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MS SpectraView MoNA MS spectra     
Ion mobilityView Ion mobility data
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings3Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
348.20Topological Polar
Surface Area
159.28Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
10
 logP0.14Molar
Refractivity
90.67