Structure Database (LMSD)

Common Name
Cacalol
Systematic Name
Synonyms
LM ID
LMPR0103300001
Formula
C15H16O2
Exact Mass
Calculate m/z
228.11503
Status
Curated
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]
Cacalol sesquiterpenoids [PR010330]

References

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

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

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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