Structure database (LMSD)

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LM IDLMPR0102060004
Common Namejasmolin I
Systematic Name(1S)-2-methyl-4-oxo-3-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl (1R,3R)-2,2-
dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate
SynonymsJasmolin I
Exact Mass
330.2195 (neutral)    Calculate m/z:
FormulaC21H30O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Cyclopropane and cyclobutane monoterpenoids [PR010206]
PubChem CID12304687
CHEBI ID39113
InChIKeyNZKIRHFOLVYKFT-VUMXUWRFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H30O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21
(19,5)6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-/t16-,18+,19+/m1/s1
SMILESC1([C@H](CC(=O)C=1C/C=C\CC)OC(=O)[C@H]1C(C)(C)[C@@H]1/C=C(/C)\C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings2Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
360.31Topological Polar
Surface Area
43.37Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
3
 logP5.07Molar
Refractivity
96.96