Structure Database (LMSD)

Common Name
Cacalol
Systematic Name
Synonyms
LM ID
LMPR0103300001
Status
Active
Exact Mass
Calculate m/z
228.11503
Formula
C15H16O2
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Cacalol sesquiterpenoids [PR010330]

String Representations

InChiKey (Click to copy)
FODSYHRFMKIVST-QMMMGPOBSA-N
InChi (Click to copy)
InChI=1S/C15H16O2/c1-8-5-4-6-11-12(8)10(3)13-9(2)7-17-15(13)14(11)16/h4,6-8,16H,5H2,1-3H3/t8-/m0/s1
SMILES (Click to copy)
C1=CC2C(O)=C3OC=C(C)C3=C(C)C=2[C@@H](C)C1

References

Reference
Fraga, B. M. Natural sesquiterpenoids. Nat. Prod. Rep., 2004, 21, 669-693.

Other Databases

CHEBI ID
137832
PubChem CID
14482757

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 3
Aromatic Rings 1
Rotatable Bonds 0
Van der Waals Molecular Volume 224.46
Topological Polar Surface Area 31.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.97
Molar Refractivity 69.19

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Updated at
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