Norbixin
precursor
Showing entry for Norbixin
Identification
- PhytoHub ID
- PHUB000466
- Name
- Norbixin
- Systematic Name
- (9Z)-6,6'-Diapocarotene-6,6'-dioic acid
- Synonyms
- E 160b
- CAS Number
- 542-40-5
- Average Mass
- 380.484
- Monoisotopic Mass
- 380.198759382
- Chemical Formula
- C24H28O4
- IUPAC Name
- (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid
- InChI Key
- ZVKOASAVGLETCT-LRRSNBNMSA-N
- InChI Identifier
(9Z)-6,6'-Diapocarotene-6,6'-dioic acid
- SMILES
C/C(/C=C/C=C(/C)\C=C\C(O)=O)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(O)=O
- Structure
Structure for Norbixin
Calculated Properties
- Solubility (ALOGPS)
- 2.09e-03 g/l
- LogS (ALOGPS)
- -5.26
- LogP (ALOGPS)
- 5.52
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 10
- Polar Surface Area
- 74.6
- Refractivity
- 124.28379999999999
- Polarizability
- 44.69514031544643
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- 4.465536947078439
- Number of Rings
- 0
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 7623
- PubChem
- 6537492
- Chemistry Dashboard
- DTXSID60274023
- PeakForestCompound
- 000390
- Carotenoids DB
- CA00893
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Carotenoids
- Sub-class
- Not Available
Taxonomy as Metabolite
- Metabolite Family
- Terpenoid metabolites
- Metabolite Class
- Carotenoid metabolites
- Metabolite Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Norbixin | Terpenoids | Carotenoids | Not Available | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Diterpenoids
- Direct Parent Name
- Acyclic diterpenoids
- Alternative Parent Names
- ["Carbonyl compounds", "Carboxylic acids", "Dicarboxylic acids and derivatives", "Hydrocarbon derivatives", "Long-chain fatty acids", "Methyl-branched fatty acids", "Organic oxides", "Unsaturated fatty acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Acyclic diterpenoid", "Aliphatic acyclic compound", "Branched fatty acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Dicarboxylic acid or derivatives", "Fatty acid", "Fatty acyl", "Hydrocarbon derivative", "Long-chain fatty acid", "Methyl-branched fatty acid", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Unsaturated fatty acid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (44.99710422,1.891218859);(97.02840262,2.031306861);(99.04405182,2.584808473);(123.0440518,2.131646271);(125.059701,2.041360059);(135.0440518,2.06264767);(163.0753502,4.364998693);(165.0909994,2.748386904);(189.0909994,2.002629603);(191.1066486,1.917771549);(215.1066486,2.279640273);(217.1222978,3.254341066);(241.1222978,2.231337781);(243.137947,3.10647411);(255.137947,1.893964159);(281.1535962,1.982540517);(283.1692454,2.90663158);(309.1848946,2.089982529);(321.1848946,2.131150715);(333.1848946,2.970782513);(334.1927192,6.522825826);(335.2005438,5.31978975);(336.2083684,4.323706058);(362.1876333,3.925407807);(363.1954579,7.200642525);(364.1668982,2.569808904);(364.1988601,1.971747031);(365.1747228,11.54849877);(366.1781249,3.033909113);(379.190372,1.940411383);(380.1981966,3.019632644) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (95.01330434,1.023399671);(97.0289544,1.61061205);(99.04460446,1.282666688);(111.0446045,1.353785585);(121.0289544,0.9821680235);(123.0446045,1.456125866);(125.0602545,1.299983745);(161.0602545,0.9104589307);(163.0759046,1.575486258);(165.0915547,1.072342732);(177.0915547,0.8892043687);(203.1072047,0.8931320079);(215.1072047,1.029682823);(217.1228548,0.791900069);(237.1279402,0.8244329369);(253.1228548,1.240768355);(255.1385048,1.871662772);(257.1541549,0.9086060783);(269.1541549,0.8931320079);(281.1541549,1.029682823);(283.169805,0.791900069);(303.1748904,2.787501255);(317.1905404,3.569179297);(319.169805,4.995014748);(319.2061905,0.8821713049);(321.185455,5.790663945);(335.2011051,5.340929326);(345.185455,5.360740734);(345.185455,1.68415887);(363.1960197,15.99983818);(381.2065844,29.85866848) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (71.01330434,2.084217995);(95.01330434,4.223911372);(97.0289544,2.056559641);(111.0446045,3.877958069);(121.0289544,4.251813133);(123.0446045,2.445753151);(161.0602545,2.83476496);(163.0759046,1.782226844);(177.0915547,2.106719142);(187.0759046,2.369797794);(203.1072047,1.998805493);(213.0915547,2.121646064);(215.1072047,1.932145984);(235.1122901,1.72374138);(253.1228548,4.804482013);(255.1385048,2.30860111);(257.1541549,2.011785927);(269.1541549,1.998805493);(277.1956258,2.105079726);(279.1385048,2.121646064);(281.1541549,1.932145984);(289.1956258,4.095969345);(303.1748904,2.82668504);(305.1541549,2.461551395);(317.1905404,6.98575803);(319.169805,3.524399973);(319.2061905,1.962153841);(321.185455,5.779837425);(335.2011051,10.10965326);(363.1960197,4.248667666);(381.2065844,4.912716686) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.0234751,4.171087916);(53.03912516,6.439774325);(67.05477522,2.304298269);(79.05477522,3.574254681);(91.05477522,2.132853126);(95.01330434,2.393502515);(97.0289544,5.397302714);(105.0704253,4.319446827);(111.0446045,3.026355911);(119.0860754,1.8286903);(131.0860754,4.978530441);(145.1017254,2.541365757);(157.1017254,5.766625616);(163.0759046,3.076307078);(195.1173755,2.736510108);(197.1330255,7.145662671);(211.1486756,2.584155678);(223.1486756,3.676260251);(235.1122901,1.530296374);(239.1072047,1.677633455);(239.1435902,1.91536183);(253.1228548,1.966210609);(261.1643257,3.977360317);(265.1228548,2.012557422);(277.1956258,2.408734427);(289.1592403,2.200224153);(289.1956258,6.56356055);(291.1748904,2.431582259);(305.1541549,1.927964382);(307.169805,1.74824056);(309.185455,1.54728948) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.2325752148);(41.00273965,0.3220356752);(44.99765427,0.1679496024);(59.01330434,1.462754908);(61.0289544,0.4644007835);(95.01330434,0.102234805);(97.0289544,0.237189473);(99.04460446,0.1943288495);(123.0446045,0.1004626268);(125.0602545,0.1654780445);(161.0602545,0.102234805);(163.0759046,0.250687556);(165.0915547,0.1943288495);(189.0915547,0.1391134055);(191.1072047,0.2106344522);(215.1072047,0.1163833131);(217.1228548,0.1035898008);(255.1385048,0.1248314003);(257.1541549,0.1995641472);(281.1541549,0.1163833131);(283.169805,0.1035898008);(287.1799757,0.1610395042);(289.1956258,0.4116798662);(291.2112759,0.8387922021);(317.1905404,0.5463975897);(319.169805,0.5579520157);(331.169805,0.1479140064);(333.185455,0.7816085061);(335.2011051,11.00847168);(361.1803697,3.593652952);(379.1909343,76.84174085) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,0.3448734223);(41.00273965,1.112832752);(44.99765427,1.327929265);(59.01330434,6.605033069);(61.0289544,0.5657846299);(97.0289544,0.2869158575);(99.04460446,0.4122925319);(111.0446045,0.3152802791);(121.0289544,0.2881534002);(123.0446045,0.4691686945);(125.0602545,0.4860057846);(163.0759046,0.3371894296);(165.0915547,0.4122925319);(189.0915547,0.4121055797);(191.1072047,0.5146682807);(215.1072047,0.3324555703);(255.1385048,0.534896707);(257.1541549,0.5023925952);(281.1541549,0.3324555703);(287.1799757,0.6825045576);(289.1956258,2.632050775);(291.2112759,2.790996571);(315.1748904,0.3533820319);(317.1541549,0.4014322906);(317.1905404,2.315739811);(319.169805,2.329113048);(331.169805,1.130355278);(333.185455,2.547152555);(335.2011051,17.22136051);(361.1803697,5.552330109);(379.1909343,46.45085651) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,8.741483432);(43.01838972,2.421729335);(44.99765427,7.461257965);(59.01330434,15.72928577);(61.0289544,5.64677404);(93.03403978,1.245321257);(159.08099,1.819414693);(163.0759046,1.752960778);(173.0602545,1.445958338);(175.0759046,1.525351061);(189.0915547,1.856622787);(201.0915547,1.361649847);(215.1072047,1.797614542);(239.1435902,1.567128168);(253.1228548,1.656500445);(255.1385048,2.000936592);(267.1385048,1.361649847);(281.1541549,1.797614542);(289.1956258,3.825819186);(291.1748904,1.238337984);(291.2112759,2.615246432);(315.1748904,1.972770216);(317.1905404,2.913808987);(319.169805,3.550533453);(319.169805,6.185107698);(331.169805,2.755244348);(333.185455,2.201640406);(335.2011051,3.303824641);(345.1490695,2.56113161);(361.1803697,3.692099329);(379.1909343,1.995182268) |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Norbixin | Norbixin | human | plasma | unchanged | 3h-5h | 50-200 nmol/L | Not Available | C24H28O4 | 380.198759382 | Detailed Intervention Studies |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|