metabolite

Showing entry for 14-hydroxyisolongifoldaldehyde

Identification

PhytoHub ID
PHUB000931
Name
14-hydroxyisolongifoldaldehyde
Systematic Name
Not Available
Synonyms
  • (2S, 7S)-14-hydroxyisolongifoldaldehyde
CAS Number
Not Available
Average Mass
236.355
Monoisotopic Mass
236.177630013
Chemical Formula
C15H24O2
IUPAC Name
3-(hydroxymethyl)-3,7-dimethyltricyclo[5.4.0.0^{2,9}]undecane-8-carbaldehyde
InChI Key
LKZRUFUJHRFLEY-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H24O2/c1-14(9-17)6-3-7-15(2)11-5-4-10(13(11)14)12(15)8-16/h8,10-13,17H,3-7,9H2,1-2H3
SMILES
CC12CCCC(C)(CO)C3C(CCC13)C2C=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.44e-02 g/l
LogS (ALOGPS)
-3.57
LogP (ALOGPS)
2.25
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
37.3
Refractivity
67.38499999999999
Polarizability
27.06566959172094
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.1837533092353658
pKa (strongest acidic)
18.375088419004076
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
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
LongifoleneTerpenoidsSesquiterpenoidsNot AvailableShow Food Phytochemical

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
["Aldehydes", "Hydrocarbon derivatives", "Organic oxides", "Primary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["Alcohol", "Aldehyde", "Aliphatic homopolycyclic compound", "Carbonyl group", "Hydrocarbon derivative", "Longifolane or isolongifolane sesquiterpenoid", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Primary alcohol", "Sesquiterpenoid"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(27.02292522,2.404015011);(29.00219012,2.888252432);(39.02292522,1.70754935);(41.00219012,1.561342975);(41.03857442,6.56838722);(99.08043612,1.719758428);(134.0726115,1.537733549);(135.0804361,3.989224753);(136.0882607,1.719375701);(148.0882607,1.777829609);(149.0960853,5.17022894);(150.1039099,2.684182817);(151.1117345,1.590138502);(163.1117345,3.491800684);(175.1481188,3.034340302);(177.1273837,3.457004705);(191.1430329,2.343290335);(193.1586821,2.346849574);(204.1508575,3.848596798);(205.1586821,6.885185198);(206.1301224,1.972558258);(206.1665067,4.479386758);(207.137947,4.306971144);(207.1743313,3.553155906);(208.1457716,3.102534233);(208.1821559,1.971795815);(218.1665067,3.363834965);(219.1743313,2.966052438);(220.1457716,3.165979641);(221.1535962,8.454538031);(236.17707,1.938105928)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(41.03912516,0.3940369779);(43.05477522,0.5907219493);(45.03403978,0.1858866112);(71.08607535,0.0853484941);(135.08099,0.350441137);(137.09664,0.5433285063);(149.09664,0.346749499);(151.1122901,0.5436328613);(163.1122901,0.240876504);(165.1279402,0.232118448);(173.1330255,0.136263015);(175.1486756,0.4739834284);(177.1279402,0.1959614096);(177.1643257,0.1955452678);(179.1435902,0.1771062023);(187.1486756,0.3423622985);(189.1279402,0.0826573182);(189.1643257,1.48492591);(191.1435902,0.2796406785);(193.1592403,0.9479633662);(195.1748904,0.2419467423);(201.1643257,2.344878497);(203.1435902,0.6997879511);(205.1592403,1.7290159);(207.1385048,0.1765384736);(207.1748904,2.33202394);(209.1541549,0.3203759436);(211.169805,0.1265266813);(219.1748904,41.78250312);(221.1541549,0.6014721907);(237.185455,41.81538067)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(41.03912516,1.163213706);(43.01838972,1.913794791);(43.05477522,1.493843812);(45.03403978,0.9156320656);(47.04968984,0.4570179802);(73.06533991,0.3698993803);(135.08099,0.7761510784);(137.09664,1.153261824);(149.09664,0.7964197826);(151.1122901,1.193480794);(163.1122901,0.8879244989);(165.1279402,1.049873842);(173.1330255,0.81729385);(175.1486756,1.630900989);(177.1279402,0.6268787594);(177.1643257,0.6169268282);(179.1435902,0.6836718292);(187.1486756,2.149868199);(189.1279402,0.5413375745);(189.1643257,3.89251239);(191.1435902,1.137492041);(193.1592403,1.603838098);(195.1748904,0.3075212319);(201.1643257,7.694310629);(203.1435902,1.68983514);(205.1592403,2.179434574);(207.1748904,3.322137645);(209.1541549,0.3832003188);(219.1748904,42.77037375);(221.1541549,0.532354008);(237.185455,15.24959858)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(27.0234751,2.600083241);(41.03912516,8.18232057);(43.05477522,5.870962338);(45.03403978,3.580737727);(47.04968984,1.616872106);(65.03912516,3.678450497);(67.05477522,4.183435036);(69.07042529,1.578315135);(93.07042529,1.929169636);(107.0860754,2.426022797);(119.0860754,2.002328797);(121.1017254,2.930738189);(135.08099,2.283360612);(135.1173755,1.777536287);(137.09664,1.710850218);(149.09664,1.93946976);(151.1122901,1.975789882);(173.1330255,3.073716995);(175.1486756,5.018868462);(177.1279402,1.679538041);(177.1643257,3.581276475);(179.1435902,2.663691075);(187.1486756,2.523964913);(189.1279402,1.763748098);(189.1643257,5.961348439);(191.1435902,3.380819256);(193.1592403,2.24742351);(201.1643257,2.417017269);(203.1435902,8.606519929);(219.1748904,3.887168641);(221.1541549,2.928456069)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(17.00273965,0.0117140224);(25.00782503,0.0173264572);(27.0234751,0.0163323568);(29.00273965,0.3144896137);(31.01838972,0.093012921);(41.00273965,0.1182995473);(43.01838972,0.1555349843);(45.03403978,0.0396003434);(57.03403978,0.0407568056);(59.04968984,0.0460620959);(71.04968984,0.0126537728);(163.1122901,0.0158991333);(173.1330255,0.1051119454);(175.1122901,0.0171158113);(175.1486756,0.2132408259);(177.1279402,0.0804875166);(179.1435902,0.0269448908);(187.1486756,0.2118701519);(189.1279402,0.1929925127);(191.1435902,0.0325493421);(193.1592403,0.0582115339);(199.1486756,0.1498010387);(201.1279402,0.0810465725);(203.1435902,0.4246158425);(205.1228548,0.0145906919);(205.1592403,11.58384012);(207.1385048,0.1610836479);(209.1541549,0.0502260154);(217.1592403,14.89348488);(219.1385048,0.3141120395);(235.169805,70.50699257)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(17.00273965,0.2089769935);(25.00782503,0.0483078422);(29.00273965,0.5279531642);(31.01838972,0.1133127416);(41.00273965,0.0890206901);(41.03912516,0.0596612903);(43.01838972,0.2313307272);(71.04968984,0.0960370339);(135.08099,0.0526617376);(149.09664,0.0531595243);(163.1122901,0.2208730145);(173.1330255,0.9535614886);(175.1122901,0.2180135583);(175.1486756,1.900889065);(177.1279402,0.3836305173);(179.1435902,0.154430619);(185.1330255,0.0923123655);(187.1486756,1.532846294);(189.1279402,0.8885813347);(191.1435902,0.1578201543);(193.1592403,0.0465005094);(199.1486756,0.6157781017);(201.1279402,0.0851510626);(203.1435902,1.891189038);(205.1228548,0.3359701731);(205.1592403,28.94117214);(207.1385048,0.538761613);(209.1541549,0.3292734697);(217.1592403,18.92396819);(219.1385048,1.279572867);(235.169805,39.02928268)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(29.00273965,1.833826794);(39.0234751,2.054455095);(41.00273965,5.102095202);(41.03912516,3.156304002);(43.01838972,2.404596875);(43.05477522,1.004449032);(45.03403978,1.335938776);(55.05477522,1.367895192);(57.03403978,2.182962281);(69.07042529,1.272018661);(133.0653399,1.557506663);(135.08099,3.41602822);(147.08099,1.011126316);(149.09664,3.044087653);(163.1122901,2.922580745);(173.1330255,1.605198831);(175.1122901,2.393960639);(175.1486756,3.661981924);(177.1279402,8.109593922);(179.1435902,1.428407902);(187.1122901,2.229120672);(189.1279402,12.20671795);(191.1435902,1.027455276);(201.1279402,1.16782179);(203.1435902,3.275681481);(205.1228548,2.089970885);(205.1592403,12.39883984);(207.1385048,2.20657053);(217.1592403,3.354575032);(219.1385048,6.957530796);(235.169805,2.220701021)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
LongifoleneCheeseMilk and milk products PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Longifolene 14-hydroxyisolongifoldaldehyderabbiturine (major)Not AvailableNot AvailableNot AvailableNot AvailableC15H24O2236.177630013 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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