Norbixin
precursor
Showing entry for Norbixin
Identification
- PhytoHub ID
- PHUB000466
- Name
- Norbixin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- 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
InChI=1S/C24H28O4/c1-19(11-7-13-21(3)15-17-23(25)26)9-5-6-10-20(2)12-8-14-22(4)16-18-24(27)28/h5-18H,1-4H3,(H,25,26)(H,27,28)/b6-5+,11-7+,12-8+,17-15+,18-16+,19-9+,20-10+,21-13-,22-14+
- 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
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Carotenoids
- Sub-class
- Not Available
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
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available