precursor

Showing entry for Sinensal-beta

Identification

PhytoHub ID
PHUB000149
Name
Sinensal-beta
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
218.34
Monoisotopic Mass
218.167065328
Chemical Formula
C15H22O
IUPAC Name
(2E,6E)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienal
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
Similar Structures

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
72.9734
Polarizability
26.94294032396855
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.173217367722673
pKa (strongest acidic)
Not Available
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Sesquiterpenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Sesquiterpenoids
Direct Parent Name
Sesquiterpenoids
Alternative Parent Names
["Enals", "Hydrocarbon derivatives", "Medium-chain aldehydes", "Organic oxides"]
External Descriptor Annotations
["Sesquiterpenoids (C15)", "sesquiterpenoid"]
Substituent Names
["Aldehyde", "Aliphatic acyclic compound", "Alpha,beta-unsaturated aldehyde", "Carbonyl group", "Enal", "Farsesane sesquiterpenoid", "Hydrocarbon derivative", "Medium-chain aldehyde", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Sesquiterpenoid"]

Spectra from Online Resources

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

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-3490000000-33f122d22f63dd620d692016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0159-9820000000-edcb7278d53f79d1de692016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9100000000-0facb41da0d98b774dec2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-eb12bc38ac78dda6e6982016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1290000000-53d6fb8a58a5ba180ff72016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pbi-9820000000-9f1482668f17c500dab42016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0890000000-5cf22b4f248740f722c62021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01bi-2930000000-e0f5a8034d4108fef1652021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-07vi-3900000000-fff8b9311f58d26b3f6a2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-030r-6910000000-ad60edf8298d563cc50e2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9400000000-2e70007be9ae3daf67ae2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-d9203176cd55062f58ff2021-09-22View Spectrum

Food Sources

NameGroup
Sweet orangeFruit, Citrus PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

Back