Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104410002
Common NameSinulobatin B
Systematic Name-
Synonyms-
Exact Mass
284.2140 (neutral)    Calculate m/z:
FormulaC20H28O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Amphilectane, cycloamphilectane, adociane and neoamphilectane diterpenoids
[PR010441]
PubChem CID10424032
InChIKeyCLCADWBFWGLAJS-QGULPLLQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H28O/c1-11(2)10-17-18-13(4)7-8-15-12(3)6-9-16(19(15)18)14(5)20(17)21
/h10,12,14,16-18H,4,6-9H2,1-3,5H3/t12-,14+,16+,17-,18-/m1/s1
SMILES[C@H]1(C)[C@]2([H])CC([H])[C@@H](C)C3=C2[C@]([H])(C(=C)CC3)[C@@H](/C=C(\C)/C)C1=
O
StatusActive
ReferencesNat. Prod. Rep., 1999, 16, 209-219.
Calculated physicochemical properties (?):
 Heavy Atoms21Rings3Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
315.71Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP5.10Molar
Refractivity
87.87