metabolite

Showing entry for 3,7-Dimethyl-2,7-decadien-1,10-dioic acid

Identification

PhytoHub ID
PHUB000935
Name
3,7-Dimethyl-2,7-decadien-1,10-dioic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
226.272
Monoisotopic Mass
226.12050906
Chemical Formula
C12H18O4
IUPAC Name
(2E,7E)-3,7-dimethyldeca-2,7-dienedioic acid
InChI Key
KSRDBWKRNKJWQI-OAMUUVBCSA-N
InChI Identifier
InChI=1S/C12H18O4/c1-9(6-7-11(13)14)4-3-5-10(2)8-12(15)16/h6,8H,3-5,7H2,1-2H3,(H,13,14)(H,15,16)/b9-6+,10-8+
SMILES
C\C(CCC\C(C)=C\C(O)=O)=C/CC(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.65e-01 g/l
LogS (ALOGPS)
-2.93
LogP (ALOGPS)
1.98
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
7
Polar Surface Area
74.6
Refractivity
61.916900000000005
Polarizability
24.424719685541294
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.629140946820866
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoid metabolites
Class
Sesquiterpenoid metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
FarnesolTerpenoidsSesquiterpenoidsNot AvailableShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Fatty Acyls
Super-class
Lipids and lipid-like molecules
Sub-class
Fatty acids and conjugates
Direct Parent Name
Medium-chain fatty acids
Alternative Parent Names
["Carbonyl compounds", "Carboxylic acids", "Dicarboxylic acids and derivatives", "Hydrocarbon derivatives", "Methyl-branched fatty acids", "Organic oxides", "Unsaturated fatty acids"]
External Descriptor Annotations
Not Available
Substituent Names
["Aliphatic acyclic compound", "Branched fatty acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Dicarboxylic acid or derivatives", "Hydrocarbon derivative", "Medium-chain fatty acid", "Methyl-branched fatty acid", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Unsaturated fatty acid"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(39.02292522,3.06602786);(41.03857442,1.769047801);(44.99710422,9.486050074);(53.03857442,3.682969592);(55.05422362,2.668822818);(65.03857442,2.148414396);(67.05422362,5.330111435);(69.06987282,2.006523839);(71.01275342,3.144971807);(73.02840262,3.080872035);(85.02840262,2.096569094);(98.03622722,2.338849276);(99.04405182,4.629290664);(100.0518764,1.835834617);(111.0440518,2.791084251);(112.0518764,2.29104445);(113.059701,3.768834468);(121.1011712,2.138038091);(125.059701,2.205073022);(127.0753502,2.61158859);(135.1168204,3.877435177);(163.1117345,2.232298649);(165.0909994,1.912647069);(167.1066486,3.235502052);(179.1066486,2.5711548);(180.1144732,4.591736393);(181.1222978,3.521527293);(182.1301224,3.982445633);(208.1093873,3.356461464);(209.1172119,4.191615075);(211.0964768,3.437158215)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(67.05477522,0.37544795);(71.01330434,1.056781199);(73.0289544,0.794343412);(85.0289544,0.4385134464);(95.04968984,0.5625701853);(99.04460446,0.4664292116);(101.0602545,0.3884770953);(109.0653399,0.5078569208);(111.0446045,0.4627433974);(113.0602545,1.29782744);(115.0759046,0.3470267874);(121.1017254,0.8552897619);(125.0602545,0.3520457633);(127.0759046,0.9232288483);(135.08099,0.4356989875);(135.1173755,1.144191231);(147.08099,0.6852414282);(149.09664,4.00852675);(151.0759046,0.6272241526);(153.0915547,0.9372992537);(155.1072047,0.7814756389);(163.1122901,4.471864439);(165.0915547,5.297531106);(165.1279402,1.852075827);(167.1072047,7.656741097);(179.1072047,1.008687897);(181.1228548,8.783800354);(183.1385048,0.9934676027);(191.1072047,12.37018925);(209.1177694,22.48344019);(227.1283341,17.63396338)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(55.05477522,1.270368544);(67.05477522,2.937675049);(69.07042529,1.26168205);(71.01330434,2.402023256);(73.0289544,1.279014464);(81.07042529,1.689103393);(93.07042529,1.630747334);(95.01330434,1.517791311);(95.08607535,1.256393982);(97.0289544,1.253733047);(105.0704253,1.280559963);(111.0446045,1.607869562);(113.0602545,3.782909276);(119.0860754,2.148379932);(121.1017254,4.071611052);(123.1173755,3.633282754);(127.0759046,1.569631333);(135.1173755,5.463963088);(137.1330255,1.579916682);(147.08099,2.695803861);(149.0602545,1.347912113);(149.09664,5.957923721);(151.0759046,1.35563669);(163.1122901,5.478405407);(165.0915547,8.107806716);(165.1279402,3.262487227);(167.1072047,10.39817311);(181.1228548,9.797750583);(191.1072047,3.273096646);(209.1177694,4.767637909);(227.1283341,1.920709947)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(41.03912516,3.259894873);(51.0234751,3.424810401);(53.03912516,8.965959734);(55.05477522,3.632178926);(65.03912516,0.9852675013);(67.01838972,1.039412738);(67.05477522,10.439585);(69.07042529,2.046309383);(71.01330434,1.172670287);(81.07042529,4.647692803);(85.0289544,2.822193399);(93.07042529,3.8088458);(95.01330434,1.944328487);(95.08607535,4.584143527);(97.0289544,3.13066043);(99.04460446,2.534951253);(105.0704253,4.543325882);(107.0860754,3.471061985);(109.1017254,1.442884181);(111.0446045,1.919339231);(113.0602545,3.557238273);(119.0860754,1.306977001);(121.1017254,9.485791259);(123.0446045,1.132654679);(123.1173755,2.58179467);(125.0602545,1.19625082);(135.1173755,6.405587775);(147.08099,1.027413521);(149.09664,1.158907279);(165.0915547,1.23818782);(167.1072047,1.09368108)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(17.00273965,0.1686947595);(41.00273965,0.0832561841);(44.99765427,0.1322370019);(59.01330434,1.881315657);(61.0289544,0.0595840735);(68.99765427,0.0335958392);(71.01330434,0.0832897932);(73.0289544,0.0588897651);(85.0289544,0.0668367256);(99.04460446,0.1250511934);(113.0602545,0.117511426);(121.1017254,0.0502150072);(125.0602545,0.0364866791);(133.1017254,0.6760041888);(135.1173755,1.567670582);(137.09664,0.0379536949);(137.1330255,3.572319322);(151.0759046,0.0741544014);(153.0915547,0.1558634503);(155.1072047,0.1375651341);(161.09664,0.0701192602);(163.0759046,0.0408426577);(163.1122901,1.714702691);(165.0915547,0.9665681864);(177.0915547,0.4167485135);(179.1072047,1.416865906);(181.1228548,31.36754606);(189.0915547,0.116503131);(207.1021193,5.228355906);(209.0813839,0.0971724132);(225.112684,49.44608039)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(15.0234751,0.144154748);(17.00273965,0.2240004898);(41.00273965,0.7089728144);(43.01838972,0.2350600375);(44.99765427,0.9389345301);(59.01330434,8.441625473);(61.0289544,0.2149162057);(71.01330434,0.2077245441);(85.0289544,0.1227447111);(99.04460446,0.3150056272);(111.0446045,0.1561821321);(113.0602545,0.3635689481);(121.1017254,1.607110653);(125.0602545,0.1619828388);(133.1017254,1.587265366);(135.1173755,5.676717679);(137.1330255,6.081883216);(151.0759046,0.1237131072);(153.0915547,0.1639717313);(155.1072047,0.2566146237);(161.09664,0.3145024385);(163.0759046,0.5972263892);(163.1122901,4.145259451);(165.0915547,1.534285337);(177.0915547,1.41483289);(179.1072047,2.956063368);(181.1228548,28.03344474);(189.0915547,0.5475981405);(207.1021193,7.273104649);(209.0813839,0.1593408064);(225.112684,25.29219231)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,9.55703603);(43.01838972,2.690101518);(44.99765427,4.546286951);(59.01330434,32.54912);(61.0289544,1.372749083);(67.05477522,1.298808176);(81.03403978,1.588208292);(95.04968984,1.323295502);(99.04460446,0.9134750268);(109.0289544,1.242013318);(111.0446045,0.6613914955);(113.0602545,0.9175746257);(121.1017254,1.018180789);(123.0446045,0.787338639);(125.0602545,0.7055047817);(133.1017254,1.280156208);(135.1173755,4.443025292);(137.09664,0.6603625857);(137.1330255,3.477242573);(161.09664,1.71285803);(163.0759046,1.833468062);(163.1122901,3.891146255);(165.0915547,5.187320051);(177.0915547,2.840252763);(179.1072047,1.681730911);(181.1228548,3.766872253);(189.0915547,0.7371277243);(191.0708192,1.700171456);(207.1021193,3.95810934);(209.0813839,0.8075032837);(225.112684,0.8515689793)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
FarnesolAppleFruit, Pomes PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Farnesol 3,7-Dimethyl-2,7-decadien-1,10-dioic acidraturinehost metabolismNot AvailableNot AvailableNot AvailableC12H18O4226.12050906 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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