Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0102070008
Common NameDidrovaltratum
Systematic Name-
Synonyms-
Exact Mass
424.2097 (neutral)    Calculate m/z:
FormulaC22H32O8
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids [PR010207]
PubChem CID65689
KEGG IDC09776
InChIKeyPHHROXLDZHUIGO-PNBTUHDLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22-/m1/s1
Click to highlight InChI
SMILES
[C@]12(CO1)[C@@H](OC(=O)C)C[C@]1([H])C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@]12[H]
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings3Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
411.84Topological Polar
Surface Area
102.73Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
8
 logP4.17Molar
Refractivity
107.27