Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103640001
Common NameBotrydial (W)
Systematic Name-
Synonyms-
Exact Mass
310.1780 (neutral)    Calculate m/z:
FormulaC17H26O5
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Botrydial sesquiterpenoids [PR010364]
PubChem CID185781
CHEBI ID3159
InChIKeySJFIYVCSGNWVPJ-GKKOWQTJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C17H26O5/c1-10-6-13(22-11(2)20)14-15(3,4)8-16(5,9-19)17(14,21)12(10)7-1
8/h7,9-10,12-14,21H,6,8H2,1-5H3/t10-,12+,13+,14+,16-,17-/m1/s1
SMILES[C@H]1(C)[C@H](C=O)[C@]2(O)[C@@](C)(C=O)CC(C)(C)[C@]2([H])[C@@H](OC(=O)C)C1
StatusActive
ReferencesJournal of Chemical Research, 2004, Number 6, 441-443.
Calculated physicochemical properties (?):
 Heavy Atoms22Rings2Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
313.97Topological Polar
Surface Area
80.67Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
5
 logP2.33Molar
Refractivity
80.92