Structure Database (LMSD)

Common Name
Nepetalactone trans-cis-form
Systematic Name
Synonyms
LM ID
LMPR0102070014
Formula
C10H14O2
Exact Mass
Calculate m/z
166.09938
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C10 isoprenoids (monoterpenes) [PR0102]
Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids [PR010207]

String Representations

InChiKey (Click to copy)
ZDKZHVNKFOXMND-ZQARSLAVSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
[C@@]12([H])C(C)=COC(=O)[C@@]1([H])[C@@H](C)CC2

Other Databases

KEGG ID
C09792
CHEBI ID
7519
PubChem CID
442430

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 2
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 169.14
Topological Polar Surface Area 28.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.11
Molar Refractivity 45.23

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Updated at
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