metabolite

Showing entry for 3,7-dimethyl-2,6-octadienedial

Identification

PhytoHub ID
PHUB001806
Name
3,7-dimethyl-2,6-octadienedial
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
166.22
Monoisotopic Mass
166.099379691
Chemical Formula
C10H14O2
IUPAC Name
(2E,6E)-2,6-dimethylocta-2,6-dienedial
InChI Key
GRHWFPUCRVCMRY-TXFIJWAUSA-N
InChI Identifier
InChI=1S/C10H14O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-8H,3-4H2,1-2H3/b9-6+,10-5+
SMILES
C\C(CC\C=C(/C)C=O)=C/C=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.17e-01 g/l
LogS (ALOGPS)
-2.51
LogP (ALOGPS)
2.22
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
5
Polar Surface Area
34.14
Refractivity
50.91589999999999
Polarizability
18.84126397354216
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.809786723788985
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 Metabolite

Family
Terpenoid metabolites
Class
Monoterpenoid metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Citral (E)TerpenoidsMonoterpenoidsNot AvailableShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Monoterpenoids
Direct Parent Name
Acyclic monoterpenoids
Alternative Parent Names
["Enals", "Hydrocarbon derivatives", "Medium-chain aldehydes", "Organic oxides"]
External Descriptor Annotations
["Linear monoterpenes", "dialdehyde", "enal", "monoterpenoid"]
Substituent Names
["Acyclic monoterpenoid", "Aldehyde", "Aliphatic acyclic compound", "Alpha,beta-unsaturated aldehyde", "Carbonyl group", "Enal", "Hydrocarbon derivative", "Medium-chain aldehyde", "Organic oxide", "Organic oxygen compound", "Organooxygen compound"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(57.0334912,2.902481936);(69.0334912,2.139839901);(83.04914126,2.327517065);(97.06479133,1.684852942);(109.0647913,1.973273195);(111.0804414,1.982218597);(123.0804414,4.675871343);(125.0960915,3.869712178);(131.0855268,1.48492644);(135.0804414,2.062304199);(137.0960915,5.482230309);(139.1117415,3.156147861);(149.0960915,13.93824441);(167.1066561,33.65141018)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(39.02292652,1.377191228);(41.00219107,1.48496437);(43.01784114,1.189836742);(51.02292652,1.202330608);(53.00219107,2.910097152);(55.01784114,1.396631918);(65.00219107,1.9747164);(65.03857658,2.167960358);(67.01784114,1.986535961);(67.05422664,2.963459928);(69.0334912,5.454676471);(71.04914126,1.153081942);(79.05422664,1.138930278);(81.0334912,2.787829626);(83.04914126,6.191937125);(91.05422664,1.552025881);(93.0334912,2.061156922);(95.04914126,2.081317376);(97.06479133,4.06740385);(107.0491413,1.19503721);(109.0647913,4.331968831);(111.0804414,1.555815731);(121.0647913,1.78116816);(123.0804414,4.051156005);(125.0960915,1.095274353);(131.0855268,1.092377627);(137.0960915,2.203429397);(139.1117415,2.548215062);(149.0960915,6.937530547);(167.1066561,8.071258594)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(39.02292652,9.237256098);(41.03857658,3.147030353);(49.00727645,1.766027876);(51.02292652,4.596402691);(53.00219107,2.331290006);(53.03857658,9.052287464);(55.01784114,2.408273109);(55.05422664,4.722718953);(57.0334912,1.807904481);(65.00219107,2.34980924);(65.03857658,3.140241736);(67.01784114,3.810084153);(67.05422664,6.961980459);(69.0334912,6.876130772);(69.06987671,2.276855391);(79.01784114,1.667785956);(81.0334912,2.806425939);(83.04914126,3.250187311);(93.06987671,2.523521089);(95.08552677,2.118696793);(107.0855268,3.860477448)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(29.00328823,0.5985766201);(121.0658885,0.4756318881);(123.0815386,0.5086117222);(137.0971886,12.89897554);(147.0815386,6.683181915);(165.0921032,74.79105185)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(105.0709739,4.235697779);(107.0866239,5.676393414);(109.102274,17.55128077);(137.0971886,30.70711139);(147.0815386,5.539842094);(165.0921032,19.00650399)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(39.02402368,2.455785319);(41.00328823,8.186879265);(43.0189383,2.069477224);(53.00328823,3.316418298);(55.0189383,6.52172693);(55.0553238,1.491344456);(57.03458836,2.639291049);(67.0553238,1.519809503);(69.03458836,1.967221825);(83.05023842,1.704726025);(93.07097387,1.925906371);(95.08662393,2.363333066);(105.0709739,3.351276509);(107.0866239,4.322809908);(109.102274,9.032623044);(119.0502384,2.818932685);(119.0866239,2.392605555);(121.0658885,6.322511541);(133.0658885,2.320322789);(135.0815386,2.50216203);(137.0971886,6.778388326);(147.0815386,2.630368256);(149.0608031,2.089255268)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
Citral (E)GinsengHerbs and Spices PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Citral (E) 3,7-dimethyl-2,6-octadienedialNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H14O2166.099379691

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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