Structure database (LMSD)

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LM IDLMPR0102070013
Common NameNepetalactone cis-trans-form
Systematic Name-
Synonyms-
Exact Mass
166.0994 (neutral)    Calculate m/z:
FormulaC10H14O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids [PR010207]
PubChem CID161367
KEGG IDC09791
CHEBI ID7518
InChIKeyZDKZHVNKFOXMND-NBEYISGCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8+,9+/m0/s1
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SMILES
[C@@]12([H])C(C)=COC(=O)[C@]1([H])[C@@H](C)CC2
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms12Rings2Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
169.14Topological Polar
Surface Area
28.37Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP2.11Molar
Refractivity
45.23