Structure Database (LMSD)

Common Name
trans-beta-damascenone
Systematic Name
1-[2,6,6-Trimethyl-1,3-cyclohexadien-1-yl]-2E-buten-1-one
Synonyms
LM ID
LMPR01070304
Formula
C13H18O
Exact Mass
Calculate m/z
190.135765
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

String Representations

InChiKey (Click to copy)
POIARNZEYGURDG-FNORWQNLSA-N
InChi (Click to copy)
InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5+
SMILES (Click to copy)
C1C=CC(C)=C(C(/C=C/C)=O)C1(C)C

Other Databases

HMDB ID
HMDB0013804
CHEBI ID
67251
PubChem CID
5366074
Carotenoid ID
CA00800

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 1
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 219.33
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 3.43
Molar Refractivity 60.06

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Created at
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Updated at
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