Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0102070009
Common NameGentiopicrin
Systematic Name-
Synonyms-
Exact Mass
356.1107 (neutral)    Calculate m/z:
FormulaC16H20O9
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids [PR010207]
PubChem CID88708
KEGG IDC09782
CAYMAN ID25102
InChIKeyDUAGQYUORDTXOR-GPQRQXLASA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C16H20O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6-7,10-13,15-20H,1,4-5H2/t7-,10-,11-,12+,13-,15+,16+/m1/s1
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SMILES
O([C@@H]1OC=C2C(=O)OCC=C2[C@H]1C=C)[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings3Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
316.83Topological Polar
Surface Area
141.12Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
9
 logP0.62Molar
Refractivity
84.59