metabolite

Showing entry for Hildebrand's acids

Identification

PhytoHub ID
PHUB001818
Name
Hildebrand's acids
Systematic Name
Not Available
Synonyms
  • 3,7-Dimethyl-2,6-octadien-1,8-dioic acid
CAS Number
Not Available
Average Mass
198.218
Monoisotopic Mass
198.089208931
Chemical Formula
C10H14O4
IUPAC Name
(2E,6E)-2,6-dimethylocta-2,6-dienedioic acid
InChI Key
IUBQEOXMIZDLSO-ZCOYIIAOSA-N
InChI Identifier
InChI=1S/C10H14O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/b7-6+,8-5+
SMILES
C\C(CC\C=C(/C)C(O)=O)=C/C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.91e-01 g/l
LogS (ALOGPS)
-2.40
LogP (ALOGPS)
1.59
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
5
Polar Surface Area
74.6
Refractivity
52.76670000000001
Polarizability
20.594778734153778
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.102835140684959
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
Monoterpenoid metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
GeraniolTerpenoidsMonoterpenoidsNot AvailableShow Food Phytochemical
FarnesolTerpenoidsSesquiterpenoidsNot 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
["Carbonyl compounds", "Carboxylic acids", "Dicarboxylic acids and derivatives", "Hydrocarbon derivatives", "Medium-chain fatty acids", "Methyl-branched fatty acids", "Organic oxides", "Unsaturated fatty acids"]
External Descriptor Annotations
Not Available
Substituent Names
["Acyclic monoterpenoid", "Aliphatic acyclic compound", "Branched fatty acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Dicarboxylic acid or derivatives", "Fatty acid", "Fatty acyl", "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(39.02292522,3.394199255);(41.03857442,3.740802656);(44.99710422,4.648707176);(51.02292522,1.768603513);(53.03857442,3.262817546);(55.05422362,4.729752248);(59.01275342,2.633031617);(73.02840262,1.6769157);(81.03348852,2.773051151);(83.01275342,2.77207313);(84.02057802,2.256548293);(85.02840262,4.352950861);(86.03622722,2.794068589);(87.04405182,1.799290494);(97.02840262,1.787931505);(98.03622722,2.758601921);(99.04405182,6.058179446);(107.085522,3.958192808);(109.1011712,2.351982039);(135.0804361,4.316777696);(137.0960853,2.080875208);(139.0753502,6.040052254);(150.0675256,2.200574288);(151.0753502,2.117689247);(152.0831748,4.489013974);(153.0909994,3.665174639);(154.098824,3.850253925);(180.0780889,3.316900114);(181.0859135,3.900313737);(183.0651784,2.737316563);(198.0886522,1.767358406)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(53.03912516,0.2684839552);(55.01838972,0.3176667113);(67.05477522,0.669478396);(71.01330434,1.055310367);(73.0289544,1.843333432);(75.04460446,0.2560465041);(85.0289544,0.4613058425);(87.04460446,0.5063709584);(93.07042529,0.2813680308);(95.04968984,0.3943734189);(95.08607535,0.6028968747);(99.04460446,0.7438019179);(107.0496898,0.6631064185);(107.0860754,3.007999629);(109.0653399,0.3195271936);(109.1017254,0.5542529529);(111.0446045,0.4706673675);(113.0602545,0.9957323885);(121.0653399,1.776573682);(125.0602545,1.343639402);(127.0759046,0.7219305399);(135.08099,4.390329514);(137.0602545,5.602719084);(137.09664,2.183122936);(139.0759046,6.376113269);(151.0759046,1.898483089);(153.0915547,13.48602508);(155.1072047,1.643319967);(163.0759046,7.509600096);(181.0864693,19.46010881);(199.097034,20.19631217)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(51.0234751,0.9382630309);(53.03912516,1.210282223);(65.03912516,3.408628027);(67.05477522,6.593593384);(69.07042529,1.040008682);(71.01330434,1.638374737);(81.07042529,3.149159305);(91.05477522,4.602552754);(93.07042529,1.385895326);(95.08607535,3.50342917);(99.04460446,1.064637989);(105.0704253,2.3025557);(107.0496898,1.17994651);(107.0860754,8.206207724);(109.1017254,2.209746577);(111.0446045,0.9812286197);(113.0602545,1.262194318);(119.0496898,1.774810871);(121.0289544,1.35063894);(121.0653399,4.262308294);(125.0602545,2.676714921);(135.08099,4.659363196);(137.0602545,7.835591892);(137.09664,3.230859194);(139.0759046,8.147720868);(151.0759046,0.9747198029);(153.0915547,10.37454604);(155.1072047,1.337859072);(163.0759046,2.372373178);(181.0864693,4.422837529);(199.097034,1.902952126)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(27.0234751,1.388607669);(41.03912516,4.775675587);(51.0234751,3.859499308);(53.03912516,8.039610274);(65.03912516,5.764554881);(67.01838972,1.105507515);(67.05477522,10.55575365);(69.07042529,1.641902186);(71.01330434,1.828475774);(73.0289544,2.154842212);(81.07042529,1.480387669);(85.0289544,2.933516569);(87.04460446,0.9864652633);(89.03912516,0.9195253897);(91.05477522,3.563714501);(93.07042529,10.28738425);(95.08607535,6.625818045);(97.0289544,1.49420486);(99.04460446,0.9632029455);(105.0704253,0.7960483006);(107.0860754,15.32016374);(109.1017254,2.395783488);(111.0446045,1.222808794);(113.0602545,0.9493096336);(119.0496898,1.096669938);(121.0653399,1.825620568);(135.08099,0.9605976428);(137.0602545,2.293794637);(137.09664,0.9477870598);(139.0759046,0.9601590499);(153.0915547,0.862608599)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(17.00273965,0.1720858711);(41.00273965,0.1310272168);(44.99765427,0.1929749378);(55.01838972,0.1420957828);(59.01330434,0.4907361444);(61.0289544,0.292806753);(68.99765427,0.2943972372);(71.01330434,0.9368582224);(73.0289544,0.5870252952);(81.07042529,0.0645544617);(85.0289544,0.1600766953);(99.04460446,0.0578449698);(105.0704253,0.6873135292);(107.0860754,1.471349523);(109.0653399,0.0409226356);(109.1017254,2.562817708);(111.0446045,0.0347639984);(123.0446045,0.1548654203);(125.0602545,0.3264247712);(127.0759046,0.2231580764);(133.0653399,0.0461572078);(135.0446045,0.046224884);(135.08099,0.8776997876);(137.0602545,1.193508241);(149.0602545,0.3751236988);(151.0759046,1.234956138);(153.0915547,32.09966705);(161.0602545,0.0499446495);(179.0708192,3.825674083);(181.0500838,0.3329904016);(197.0813839,50.89395461)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(17.00273965,0.197283459);(41.00273965,0.4615069891);(44.99765427,1.082886608);(55.01838972,0.5434144343);(59.01330434,1.887507226);(61.0289544,0.373568714);(68.99765427,0.96432526);(71.01330434,2.198340576);(73.0289544,1.341905515);(81.07042529,0.5752843502);(85.0289544,0.3824940516);(99.04460446,0.1769914197);(105.0704253,2.385627653);(107.0860754,7.601978003);(109.0653399,0.2425230313);(109.1017254,9.60557642);(123.0446045,0.3654200606);(125.0602545,2.053209292);(127.0759046,0.7131158021);(133.0653399,0.1559287843);(135.0446045,0.1765348046);(135.08099,3.02248757);(137.0602545,2.753984815);(149.0602545,1.21473127);(151.0759046,2.981602674);(153.0915547,30.0371194);(161.0602545,0.2617701493);(163.0395191,0.1350642159);(179.0708192,4.085791693);(181.0500838,1.090493795);(197.0813839,20.93153196)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,3.336579786);(43.01838972,0.8445703361);(44.99765427,5.076976895);(53.00273965,2.336176217);(55.01838972,4.448133633);(59.01330434,6.224471074);(61.0289544,1.509475002);(67.05477522,1.207071953);(68.99765427,2.676377627);(71.01330434,4.136411864);(73.0289544,2.966751437);(81.03403978,0.8988315637);(81.07042529,1.357644397);(85.0289544,2.170942651);(99.04460446,0.9210939669);(105.0704253,2.580026313);(107.0860754,8.509086876);(109.0289544,0.8656837143);(109.0653399,1.595557128);(109.1017254,8.408795372);(125.0602545,1.481559715);(135.0446045,2.524340935);(135.08099,5.52762718);(137.0602545,8.72018216);(149.0602545,2.425757506);(151.0759046,2.421806308);(153.0915547,6.700522055);(163.0395191,1.617687067);(179.0708192,3.304737309);(181.0500838,2.20233892);(197.0813839,1.002783038)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
FarnesolAppleFruit, Pomes PublicationsShow
GeraniolGrapeFruit, Berries PublicationsShow
GeraniolGrape wineBeverages, Alcoholic PublicationsShow
GeraniolLicheeFruit, Tropical fruits PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Geraniol Hildebrand's acidsNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H14O4198.089208931
Farnesol Hildebrand's acidsraturineNot AvailableNot AvailableNot AvailableNot AvailableC10H14O4198.089208931 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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