Structure Database (LMSD)

Common Name
Patchoula-2,4-diene
Systematic Name
Synonyms
LM ID
LMPR0103450001
Formula
C15H22
Exact Mass
Calculate m/z
202.17215
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cyperus alopecuroides (#1234173)
Magnoliopsida (#3398)
Natural sesquiterpenoids,
Nat Prod Rep, 1999

String Representations

InChiKey (Click to copy)
DPHLFUXQEZYZAP-JMSVASOKSA-N
InChi (Click to copy)
InChI=1S/C15H22/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h7-8,11-12H,5-6,9H2,1-4H3/t11-,12-,15+/m1/s1
SMILES (Click to copy)
[C@]123C(C)(C)[C@H](CC[C@H]1C)CC2=C(C)C=C3

Other Databases

PubChem CID
42608161

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 3
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 225.70
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 4.34
Molar Refractivity 64.56

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Updated at
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