Structure Database (LMSD)

Common Name
Kissoones A
Systematic Name
Synonyms
LM ID
LMPR0103100002
Formula
C15H22O
Exact Mass
Calculate m/z
218.167065
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Lepidozanes and bicyclogermacrane sesquiterpenoids [PR010310]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Valeriana fauriei (#105907)
Magnoliopsida (#3398)
Natural sesquiterpenoids,
Nat Prod Rep, 2007

String Representations

InChiKey (Click to copy)
WCZCSOXIWRFHNZ-UPQREJAMSA-N
InChi (Click to copy)
InChI=1S/C15H22O/c1-11-5-4-6-12(16)8-10-14-13(9-7-11)15(14,2)3/h5,8,10,13-14H,4,6-7,9H2,1-3H3/b10-8-,11-5-/t13-,14+/m1/s1
SMILES (Click to copy)
C1CCC(=O)C=C[C@@H]2C(C)(C)[C@@H]2CCC=1C

Other Databases

CHEBI ID
186975
PubChem CID
42608139

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 2
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 244.21
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 3.90
Molar Refractivity 67.13

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Created at
-
Updated at
14th Jun 2021