Structure Database (LMSD)

Common Name
Isocaryophyllene
Systematic Name
Synonyms
LM ID
LMPR0103120002
Formula
C15H24
Exact Mass
Calculate m/z
204.1878
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Caryophyllane sesquiterpenoids [PR010312]

String Representations

InChiKey (Click to copy)
NPNUFJAVOOONJE-FLFDDASRSA-N
InChi (Click to copy)
InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-/t13-,14-/m1/s1
SMILES (Click to copy)
C1([C@]2([C@](C1)(C(=C)CCC=C(C)CC2)[H])[H])(C)C

Other Databases

KEGG ID
C09691
HMDB ID
HMDB0061779
CHEBI ID
5993
PubChem CID
5281522

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 2
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 238.06
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 4.73
Molar Refractivity 66.74

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Created at
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Updated at
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