precursor

Showing entry for Sinensal-beta

Identification

PhytoHub ID
PHUB000149
Name
Sinensal-beta
Synonyms
Not Available
CAS Number
Not Available
Average Mass
218.34
Monoisotopic Mass
218.167065328
Chemical Formula
C15H22O
IUPAC Name
β-sinensal
InChI Key
NOPLRNXKHZRXHT-YFVJMOTDSA-N
InChI Identifier
InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,9,11-12H,1-2,6-8,10H2,3-4H3/b14-9+,15-11+
SMILES
C\C(CC\C=C(/C)C=O)=C/CCC(=C)C=C
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
6.92e-03 g/l
LogS (ALOGPS)
-4.50
LogP (ALOGPS)
4.81
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
8
Polar Surface Area
17.07
Refractivity
72.97339999999998
Polarizability
26.951843506627103
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.173217367722673
pKa (strongest acidic)
Not Available
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Taxonomy

Family
Terpenoids
Class
Sesquiterpenoids
Sub-class
Not Available

Spectra

Record IDSourceDescriptionView
JP005158MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005486MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005490MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006313MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006314MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
Sweet orangeFruit, Citrus PublicationsShow

Metabolism

No metabolism information available

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