Structure Database (LMSD)

Common Name
(6S)-dehydrovomifoliol
Systematic Name
(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one
Synonyms
  • (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-enyl]cyclohex-2-en-1-one
  • (6S)-6-hydroxy-3-oxo-alpha-ionone
  • Dehydrovomifoliol
LM ID
LMPR0103050009
Formula
C13H18O3
Exact Mass
Calculate m/z
222.125595
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]
Cyclofarnesane sesquiterpenoids [PR010305]

String Representations

InChiKey (Click to copy)
JJRYPZMXNLLZFH-URWSZGRFSA-N
InChi (Click to copy)
InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m1/s1
SMILES (Click to copy)
C1(CC(C)(C)[C@](O)(C(C)=C1)/C=C/C(C)=O)=O

Other Databases

KEGG ID
C02533
CHEBI ID
4372
PubChem CID
688492

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 1
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 236.91
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 2.09
Molar Refractivity 62.44

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Created at
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Updated at
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