Flavoxanthin
precursor
Showing entry for Flavoxanthin
Identification
- PhytoHub ID
- PHUB000358
- Name
- Flavoxanthin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 584.885
- Monoisotopic Mass
- 584.422945663
- Chemical Formula
- C40H56O3
- IUPAC Name
- (2R,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol
- InChI Key
- JRHJXXLCNATYLS-NGZWBNMCSA-N
- InChI Identifier
InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34-,35-,36+,40+/m0/s1
- SMILES
C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)[C@@H]1O[C@]2(C)C[C@@H](O)CC(C)(C)C2=C1
- Structure
Structure for Flavoxanthin
Calculated Properties
- Solubility (ALOGPS)
- 7.82e-04 g/l
- LogS (ALOGPS)
- -5.87
- LogP (ALOGPS)
- 8.13
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 9
- Polar Surface Area
- 49.69
- Refractivity
- 193.62630000000007
- Polarizability
- 73.71179422335373
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -1.3909953909044286
- pKa (strongest acidic)
- 15.128958926789299
- Number of Rings
- 3
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
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
- Tetraterpenoids
- Direct Parent Name
- Xanthophylls
- Alternative Parent Names
- ["Benzofurans", "Cyclic alcohols and derivatives", "Dialkyl ethers", "Dihydrofurans", "Hydrocarbon derivatives", "Oxacyclic compounds", "Secondary alcohols"]
- External Descriptor Annotations
- ["C40 isoprenoids (tetraterpenes)", "Carotenoids", "xanthophyll"]
- Substituent Names
- ["Alcohol", "Aliphatic heteropolycyclic compound", "Benzofuran", "Cyclic alcohol", "Dialkyl ether", "Dihydrofuran", "Ether", "Hydrocarbon derivative", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Secondary alcohol", "Xanthophyll"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (57.07042529,1.158122325);(135.1173755,1.59653852);(151.1122901,3.655410511);(153.1279402,1.847396243);(189.1279402,1.155839327);(191.1435902,1.59136665);(207.1385048,1.339787536);(209.1541549,1.245239329);(215.1435902,1.004243613);(217.1592403,1.502616221);(221.1541549,0.9478387244);(233.1541549,1.126393447);(255.1748904,1.088681241);(257.1905404,1.510676659);(273.185455,1.17808235);(347.2374906,1.352632005);(349.2531407,1.861992371);(363.2324052,0.8973325352);(365.2480553,1.529103);(375.2687907,1.224940732);(377.2844408,1.109857217);(413.2844408,1.146556484);(415.3000909,0.8857142099);(429.2793554,2.127871605);(431.2950055,3.458783841);(433.3106556,1.90216752);(435.3263056,0.878603494);(549.4096413,14.85760028);(567.420206,30.03681609);(569.3994706,0.8761920543);(585.4307707,13.90560387) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (133.1017254,3.825212892);(139.1122901,2.287926949);(141.1279402,1.977917167);(151.1122901,6.095661505);(153.1279402,3.25213661);(157.1228548,3.029915298);(169.1228548,2.522181407);(189.1279402,2.064426435);(197.1330255,1.947903428);(205.1592403,1.878481911);(215.1435902,3.054288993);(217.1592403,1.978005019);(221.1541549,2.758975771);(231.1385048,2.981737091);(255.1748904,2.433320346);(269.1905404,2.156122529);(329.2269259,2.592473651);(345.2218405,2.592473651);(347.2374906,3.660828549);(349.2531407,2.587278646);(357.2582261,3.377262951);(361.2531407,1.992257642);(375.2687907,2.905858702);(411.2687907,5.623292338);(413.2844408,4.292963648);(415.3000909,1.968844754);(429.2793554,3.939465454);(431.2950055,4.549152488);(433.3106556,3.871279262);(549.4096413,5.023891995);(567.420206,6.778462919) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (57.07042529,5.112056512);(105.0704253,3.192757909);(135.1173755,4.01720408);(151.1122901,3.815995548);(187.1486756,2.663114437);(191.1435902,2.772257362);(217.1592403,3.101363647);(253.1956258,2.663114437);(255.1748904,3.36840471);(257.1905404,3.331608862);(279.2112759,2.921006951);(295.2061905,2.947963991);(317.2269259,2.542924162);(319.242576,2.489230338);(333.2218405,3.765578835);(335.2374906,3.102492032);(345.2582261,2.921006951);(347.2374906,2.689020398);(349.2531407,2.911134156);(359.2374906,3.199218052);(361.2531407,3.212300588);(395.2738761,2.675939018);(399.2687907,2.564080317);(401.2844408,2.726251786);(411.2687907,3.167926819);(413.2844408,5.438571209);(415.3000909,4.92386446);(431.2950055,2.491822773);(439.3000909,3.433543903);(441.3157409,2.973936894);(569.3994706,2.864308863) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (139.1122901,0.5620134668);(151.1122901,0.3912039325);(167.1072047,0.486856312);(169.1228548,0.5109827751);(179.1072047,0.2571568694);(191.1435902,0.2550594896);(207.1385048,0.2930062689);(385.2895262,0.5654075251);(397.2895262,0.5382548641);(403.3000909,1.172665034);(413.2844408,0.3643672498);(415.3000909,2.213469307);(427.3000909,1.207921828);(431.2950055,0.4873754124);(433.3106556,0.2946505085);(443.2950055,0.6985343509);(445.3106556,0.5621522424);(483.3263056,0.3495111425);(497.3419557,0.4177286458);(499.3576057,0.2843315673);(525.3732558,0.4068942048);(539.3889059,0.831225288);(541.4045559,0.6526378109);(547.3939913,3.514036047);(549.3732558,0.2818259379);(551.3889059,0.3398027357);(553.4045559,1.66079255);(565.4045559,19.36576231);(567.3838205,0.5036918185);(567.3838205,0.3965110441);(583.4151206,60.13417146) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,0.7004831709);(121.1017254,0.6551740127);(139.1122901,1.405599951);(149.09664,0.8959682503);(151.1122901,2.059814338);(153.1279402,0.6094492201);(155.1072047,2.31568514);(157.1228548,0.6057513667);(167.1072047,6.386833918);(169.1228548,1.598693621);(191.1435902,0.8301528044);(205.1228548,0.7826974863);(207.1385048,0.9342075354);(209.1541549,1.876855797);(367.2637054,0.567649326);(375.2687907,0.6257941256);(415.3000909,1.464383643);(427.3000909,0.8501347598);(431.2950055,1.995007534);(445.3106556,0.9854244203);(483.3263056,0.8838084649);(527.3525204,0.9439194022);(539.3889059,0.9360806174);(541.3681704,0.6106045172);(543.3838205,1.166165824);(547.3939913,3.174494895);(553.4045559,1.164415175);(565.4045559,29.24715968);(567.3838205,1.275584292);(567.3838205,1.061813969);(583.4151206,31.39019274) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (139.1122901,2.180889363);(149.09664,4.329434213);(151.0759046,1.907141944);(151.1122901,5.663273693);(167.1072047,6.02792257);(169.1228548,2.059410615);(191.1435902,2.439383247);(207.1385048,1.909090827);(209.1541549,2.115483592);(349.2531407,2.19922215);(365.2480553,2.460579805);(375.2687907,1.829426291);(385.2895262,2.10752505);(403.3000909,2.649573601);(413.2844408,2.083375581);(415.3000909,3.403489117);(429.2793554,1.743956844);(431.2950055,6.850502049);(441.2793554,2.110226242);(483.3263056,3.316953847);(513.3732558,1.736920287);(527.3525204,2.148889495);(537.3732558,2.96971718);(539.3889059,3.981912744);(549.3732558,3.67481553);(549.3732558,2.344592763);(551.3889059,2.647891924);(553.4045559,3.578030461);(565.4045559,3.702808453);(567.3838205,2.230435676);(567.3838205,11.59712484) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Elderberry | Fruit, Berries | Publications | Show | |
| European plum | Fruit, Drupes | 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