Structure Database (LMSD)

Common Name
guaiazulene
Systematic Name
1,4-dimethyl-7-(propan-2-yl)azulene
Synonyms
  • 1,4-Dimethyl-7-isopropylazulene
  • 1,4-dimethyl-7-(1-methylethyl)azulene
  • 3,8-dimethyl-5-(2-propyl)azulene
  • 7-isopropyl-1,4-dimethylazulene
  • Guaiazulene
LM ID
LMPR0103410006
Formula
C15H18
Exact Mass
Calculate m/z
198.14085
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]
Guaiane sesquiterpenoids [PR010341]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Euplexaura recta (#991076)
Anthozoa (#6101)
Bioactive marine metabolites I. Isolation of guaiazulene from the gorgonian Euplexaura erecta,
Experientia, 1981

String Representations

InChiKey (Click to copy)
FWKQNCXZGNBPFD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3
SMILES (Click to copy)
C1=CC(C(C)C)=CC2=C(C)C=CC2=C1C

Other Databases

Wikipedia
guaiazulene
KEGG ID
C09675
HMDB ID
HMDB0036648
CHEBI ID
5550
PubChem CID
3515
Cayman ID
31506

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 2
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 208.34
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 4.58
Molar Refractivity 67.51

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Updated at
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