Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0102070002
Common NameSecologanin
Systematic Name-
Synonyms-
Exact Mass
388.1370 (neutral)    Calculate m/z:
FormulaC17H24O10
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids [PR010207]
PubChem CID161276
KEGG IDC01852
CHEBI ID18002
CAYMAN ID20647
InChIKeyCSKKDSFETGLMSB-NRZPKYKESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(
20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12-,13+,14-,
16+,17+/m1/s1
SMILES[C@@]1([H])(C=C)[C@@H](OC=C(C(=O)OC)[C@@]1([H])CC=O)O[C@H]1[C@H](O)[C@H]([C@H](O
)[C@@H](CO)O1)O
MS SpectraView MoNA MS spectra     
Ion mobilityView Ion mobility data
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings2Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
355.28Topological Polar
Surface Area
156.12Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
10
 logP0.23Molar
Refractivity
91.24