Structure Database (LMSD)

Common Name
guaiol
Systematic Name
guai-1(5)-en-11-ol
Synonyms
  • 2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol
  • Guaiol
  • [3S-(3alpha,5alpha,8alpha)]-1,2,3,4,5,6,7,8-octahydro-alpha,alpha,3,8-tetramethyl-5-azulenemethanol
  • champaca camphor
  • champacol
  • guaiac alcohol
LM ID
LMPR0103410007
Formula
C15H26O
Exact Mass
Calculate m/z
222.198365
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]

String Representations

InChiKey (Click to copy)
TWVJWDMOZJXUID-SDDRHHMPSA-N
InChi (Click to copy)
InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m0/s1
SMILES (Click to copy)
C12CC[C@H](C)C=1C[C@H](C(O)(C)C)CC[C@@H]2C

Other Databases

KEGG ID
C09676
CHEBI ID
5552
PubChem CID
227829
Cayman ID
23172

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 2
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 249.49
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 4.21
Molar Refractivity 68.74

Admin

Created at
-
Updated at
-