Crocetin
precursor
Showing entry for Crocetin
Identification
- PhytoHub ID
- PHUB000353
- Name
- Crocetin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- 27876-94-4
- Average Mass
- 328.408
- Monoisotopic Mass
- 328.167459253
- Chemical Formula
- C20H24O4
- IUPAC Name
- (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid
- InChI Key
- PANKHBYNKQNAHN-MQQNZMFNSA-N
- InChI Identifier
InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+
- SMILES
C\C(\C=C\C=C(/C)C(O)=O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(O)=O
- Structure
Structure for Crocetin
Calculated Properties
- Solubility (ALOGPS)
- 5.58e-03 g/l
- LogS (ALOGPS)
- -4.77
- LogP (ALOGPS)
- 4.54
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 8
- Polar Surface Area
- 74.6
- Refractivity
- 103.7968
- Polarizability
- 38.050432701491324
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- 4.405565118834184
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
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
- ["Acyclic diterpenoids", "carotenoic acid", "dicarboxylic acid", "diterpenoid"]
- 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 | (44.99710422,1.66647354);(97.02840262,1.960048722);(99.04405182,1.811101606);(111.0440518,1.957691045);(137.059701,2.258057663);(139.0753502,2.873254911);(163.0753502,2.097302264);(165.0909994,1.990582638);(189.0909994,2.366071628);(191.1066486,3.377725139);(215.1066486,2.315802922);(217.1222978,3.224063959);(229.1222978,1.807214568);(231.137947,1.883661941);(237.163768,3.092371884);(239.1794172,2.394834784);(255.137947,2.486179584);(257.1535962,1.895987516);(281.1535962,4.089861093);(282.1614208,9.367697624);(283.1648237,2.030305308);(283.1692454,5.389121768);(284.17707,4.93199347);(310.1563349,4.163200565);(311.1641595,7.636833466);(312.1355998,2.351535187);(312.1675633,1.744661802);(313.1434244,9.213074205);(314.1468281,2.002318905);(327.1590736,2.057806377);(328.1668982,3.563163916) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (71.01330434,1.285553942);(73.0289544,2.304970559);(97.0289544,2.099691148);(99.04460446,1.460597081);(135.0446045,1.136092656);(137.0602545,1.895880538);(139.0759046,1.453975328);(151.0759046,1.268124779);(163.0759046,0.7493288416);(177.0915547,1.147438516);(187.0759046,0.6969022232);(189.0915547,1.218248908);(191.1072047,1.315122135);(217.1228548,0.7780351202);(227.1072047,1.41457114);(229.1228548,2.427618074);(231.1385048,1.121079521);(233.1541549,0.6730654787);(237.1643257,2.735243654);(243.1385048,1.02081664);(253.1228548,1.814999557);(255.1385048,2.215339972);(257.1541549,1.149247824);(265.1592403,1.702474347);(267.1748904,1.046668639);(281.1541549,2.115966074);(283.169805,11.51926534);(285.185455,1.653051806);(293.1541549,1.942979985);(311.1647196,9.76821589);(329.1752843,36.86943429) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (53.03912516,2.239808549);(65.03912516,2.206787193);(97.0289544,3.527993393);(105.0704253,2.838208145);(131.0860754,2.051029956);(135.0446045,3.434884865);(137.0602545,2.079872584);(151.0759046,3.402871644);(177.0915547,2.413300109);(183.1173755,2.426985609);(185.1330255,2.227285596);(187.0759046,2.259073543);(197.1330255,1.999884115);(207.1173755,2.414349814);(211.1486756,4.380804258);(227.1072047,4.408017659);(229.1228548,3.024154322);(231.1385048,1.924530379);(237.1279402,2.227048298);(237.1643257,5.915145312);(239.1435902,2.355906911);(243.1385048,1.888131725);(253.1228548,2.957878258);(255.1385048,6.558281726);(257.1541549,2.854262729);(259.169805,1.988038536);(265.1592403,2.451931928);(267.1748904,2.390020971);(283.169805,8.226181662);(311.1647196,4.720014652);(329.1752843,6.207315558) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,1.686501702);(51.0234751,1.990942848);(53.03912516,4.700697736);(65.03912516,3.272690595);(91.05477522,4.111667501);(93.07042529,4.665622731);(97.0289544,0.8062244743);(105.0704253,5.152672391);(119.0860754,2.487179686);(131.0860754,7.309910767);(137.0602545,1.944506299);(145.1017254,0.9773467753);(151.0759046,1.078203136);(171.1173755,8.110948296);(177.0915547,0.8160658191);(183.1173755,3.240372171);(185.1330255,4.403290896);(187.0759046,0.8644278671);(191.1072047,1.140063182);(197.1330255,6.74548846);(207.1173755,0.8605263151);(209.1330255,2.376250273);(211.1486756,3.682630785);(213.0915547,1.747452973);(219.1385048,0.8314922373);(235.1486756,0.817366995);(237.1643257,18.61880227);(239.1072047,2.09631576);(239.1435902,0.8603523663);(239.1799757,1.471812036);(313.1439842,1.132174661) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (44.99765427,0.1099691524);(55.01838972,0.1796261062);(68.99765427,0.3736904814);(71.01330434,1.181869375);(73.0289544,0.749572812);(75.04460446,0.2545745085);(97.0289544,0.1056392287);(99.04460446,0.2120868559);(135.0446045,0.1052261968);(137.0602545,0.2494112864);(139.0759046,0.2407514315);(163.0759046,0.1384051684);(165.0915547,0.2167976193);(189.0915547,0.1157907967);(191.1072047,0.1066208399);(217.1228548,0.1188259814);(229.1228548,0.1327229539);(231.1385048,0.2557737049);(235.1486756,0.1581745001);(237.1643257,0.3310604987);(239.1799757,0.4419160846);(253.1228548,0.215425829);(255.1385048,0.5136364925);(257.1541549,0.3770415112);(265.1592403,0.218330941);(267.1385048,0.3707759664);(281.1541549,0.4634005978);(283.169805,9.752614331);(309.1490695,1.654222396);(311.1283341,0.4935242877);(327.1596342,80.16252206) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (44.99765427,0.3274620691);(55.01838972,0.7197539878);(68.99765427,1.3422007);(71.01330434,3.026960813);(73.0289544,1.932930236);(85.0289544,0.3543592868);(95.01330434,0.2377455227);(97.0289544,0.3707039853);(99.04460446,0.5582077301);(137.0602545,0.2267006582);(139.0759046,0.3858780785);(151.0759046,0.2344544876);(163.0759046,0.2770686088);(165.0915547,0.4246352093);(211.1486756,0.8493485113);(229.1228548,0.4470923307);(231.1385048,0.5770289966);(235.1486756,1.827672764);(237.1643257,4.586518067);(239.1799757,6.797056712);(253.1228548,0.5270478384);(255.1385048,3.077774395);(257.1541549,1.088520505);(265.1592403,1.040830676);(267.1385048,3.141391128);(279.1385048,0.9279411508);(281.1541549,2.665824647);(283.169805,23.20821423);(309.1490695,1.442093478);(311.1283341,1.698864008);(327.1596342,35.67771919) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (44.99765427,9.826334613);(53.00273965,3.141366044);(53.03912516,1.031708615);(55.01838972,5.472497295);(68.99765427,3.344641656);(71.01330434,4.304013878);(73.0289544,3.787032658);(85.0289544,2.183660929);(93.07042529,1.640347879);(105.0704253,1.673119383);(107.0860754,1.033038807);(173.1330255,1.028243934);(185.1330255,2.249602846);(211.1486756,4.123632066);(227.1072047,1.329514044);(229.1228548,1.704173601);(231.1385048,1.490079508);(235.1486756,2.600040036);(237.1643257,7.73253161);(239.1799757,9.547255378);(241.1228548,1.092865746);(255.1385048,1.917058769);(257.1541549,1.168317861);(265.1592403,1.553974258);(267.1385048,9.687085148);(279.1385048,1.940283768);(281.1541549,2.28453809);(283.169805,5.304195678);(293.1177694,1.517391376);(311.1283341,2.786965191);(327.1596342,1.504489333) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Saffron | Herbs and Spices | Publications | Show |
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