Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104180001
Common NameGrayanotoxin II
Systematic Name-
Synonyms-
Exact Mass
352.2250 (neutral)    Calculate m/z:
FormulaC20H32O5
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Leucothol and grayanotoxane diterpenoids [PR010418]
PubChem CID14060930
InChIKeyKEOQZUCOGXIEQR-LXFHFZRZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H32O5/c1-10-11-5-6-12-16(23)19(11,9-18(12,4)24)8-15(22)20(25)13(10)7-14(21)17(20,2)3/h11-16,21-25H,1,5-9H2,2-4H3/t11-,12+,13-,14-,15+,16+,18+,19-,20-/m0/s1
Click to highlight InChI
SMILES
[C@@H]12[C@@](O)(C)C[C@]3(C[C@@H](O)[C@]4(O)C(C)(C)[C@@H](O)C[C@@]4([H])C(=C)[C@]3([H])CC1)[C@@H]2O
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings4Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
346.43Topological Polar
Surface Area
101.15Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
5
 logP2.41Molar
Refractivity
95.06