Structure database (LMSD)

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LM IDLMPR0102060005
Common Namejasmolin II
Systematic Name(1S)-2-methyl-4-oxo-3-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl (1R,3R)-3-[(1E)-
3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate
SynonymsJasmolin II
Exact Mass
374.2093 (neutral)    Calculate m/z:
FormulaC22H30O5
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Cyclopropane and cyclobutane monoterpenoids [PR010206]
PubChem Compound ID (CID)12304690
METABOLOMICS ID-
KEGG ID-
HMDB ID-
YMDB ID-
CHEBI ID39114
InChIKeyWKNSDDMJXANVMK-XIGJTORUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H30O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11
-13(2)20(24)26-6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-,13-11+/t16-,18+,19+/m1/
s1
SMILESCOC(=O)/C(/C)=C/[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C/C=C\CC)=C2C)C1(C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings2Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
392.55Topological Polar
Surface Area
69.67Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP4.22Molar
Refractivity
103.30    
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