Capsanthin
precursor
Showing entry for Capsanthin
Identification
- PhytoHub ID
- PHUB000346
- Name
- Capsanthin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- 465-42-9
- Average Mass
- 584.885
- Monoisotopic Mass
- 584.422945663
- Chemical Formula
- C40H56O3
- IUPAC Name
- (2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
- InChI Key
- VYIRVAXUEZSDNC-RDJLEWNRSA-N
- InChI Identifier
InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1
- SMILES
C\C(\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C
- Structure
Structure for Capsanthin
Calculated Properties
- Solubility (ALOGPS)
- 6.77e-04 g/l
- LogS (ALOGPS)
- -5.94
- LogP (ALOGPS)
- 8.20
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 11
- Polar Surface Area
- 57.53
- Refractivity
- 194.96380000000005
- Polarizability
- 73.8959176567857
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -1.089718705187765
- pKa (strongest acidic)
- 15.207250975510318
- Number of Rings
- 2
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- 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
- Tetraterpenoids
- Direct Parent Name
- Xanthophylls
- Alternative Parent Names
- ["Acryloyl compounds", "Cyclic alcohols and derivatives", "Cyclopentanols", "Enones", "Hydrocarbon derivatives", "Ketones", "Organic oxides"]
- External Descriptor Annotations
- ["C40 isoprenoids (tetraterpenes)", "Carotenoids", "carotenone"]
- Substituent Names
- ["Acryloyl-group", "Alcohol", "Aliphatic homomonocyclic compound", "Alpha,beta-unsaturated ketone", "Carbonyl group", "Cyclic alcohol", "Cyclopentanol", "Enone", "Hydrocarbon derivative", "Ketone", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "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 | (109.1017254,1.607122475);(127.1122901,1.973766752);(137.09664,0.9271416624);(151.1122901,3.098822497);(153.1279402,1.458094457);(155.1072047,1.17148158);(169.1228548,0.859454057);(189.1279402,0.9590524152);(191.1435902,1.318035891);(207.1385048,0.9986047534);(215.1435902,0.8539695711);(217.1592403,1.219626495);(233.1541549,0.8791277681);(255.1748904,0.8828611703);(257.1905404,1.318035891);(273.185455,1.095624078);(347.2374906,1.250582206);(349.2531407,1.193434595);(365.2480553,1.193434595);(397.2895262,0.8877863005);(413.2844408,2.344808576);(415.3000909,2.98406097);(417.3157409,1.76780108);(429.2793554,1.936416233);(429.3157409,0.9001682045);(431.2950055,2.6392618);(433.3106556,1.467901991);(549.4096413,17.56433953);(555.420206,0.8922997244);(567.420206,29.98205781);(585.4307707,12.37482487) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (127.1122901,2.771875479);(133.1017254,3.878527192);(137.09664,3.11777734);(151.1122901,3.704863818);(153.1279402,2.007291261);(155.1072047,2.731654156);(189.1279402,2.086721822);(197.1330255,2.002778752);(203.1435902,1.981564963);(213.1279402,1.92961968);(215.1435902,2.78524314);(255.1748904,2.071711037);(269.1905404,2.051152309);(329.2269259,2.575784305);(345.2218405,2.575784305);(347.2374906,3.639519122);(373.2531407,2.55171008);(395.2738761,2.79503568);(397.2895262,3.533183331);(411.2687907,5.383002084);(413.2844408,6.356231108);(415.3000909,3.043368968);(417.3157409,2.028906062);(429.2793554,3.788169665);(431.2950055,3.215800444);(433.3106556,1.965546692);(479.331391,3.033165656);(527.3889059,2.31828052);(539.3889059,2.568977916);(549.4096413,8.608187987);(567.420206,6.898565127) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (57.07042529,2.318753791);(107.0860754,3.656579278);(109.1017254,4.333538642);(111.1173755,2.458893351);(127.1122901,10.57396528);(135.1173755,3.127444193);(137.09664,2.855041711);(191.1435902,2.769353624);(217.1592403,2.574433121);(255.1748904,2.653292457);(257.1905404,2.769353624);(269.1905404,2.346766439);(279.2112759,2.415344677);(295.2061905,2.644984894);(335.2374906,2.570708907);(345.2582261,2.415344677);(347.2374906,2.360071824);(359.2374906,2.675955819);(361.2531407,2.415344677);(397.2895262,3.579138063);(399.2687907,3.161486321);(399.3051762,3.93501537);(411.3051762,4.540421278);(413.2844408,5.269569885);(415.3000909,3.127715646);(415.3000909,2.353245887);(465.3157409,3.208043644);(469.3470411,3.431545288);(525.3732558,2.366157519);(539.3889059,2.347075616);(549.4096413,2.745414495) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (109.1017254,0.5431068252);(127.1122901,1.11354483);(135.08099,0.4054827559);(137.09664,2.206694395);(139.1122901,0.4415220993);(153.0915547,1.971771918);(153.1279402,0.2030692401);(155.1072047,3.666710736);(167.1072047,0.231764808);(169.1228548,0.3742695192);(191.1435902,0.2015210078);(207.1385048,0.2015210078);(209.1541549,0.1945239599);(257.1905404,0.2015210078);(273.185455,0.2015210078);(367.2637054,0.199764514);(411.3051762,1.687382059);(427.3000909,0.2729915553);(429.3157409,3.506109929);(433.3106556,0.2337347307);(439.3000909,0.3387069732);(455.2950055,0.7539346391);(457.3106556,0.4840687673);(539.3889059,0.2534922221);(547.3939913,3.042164321);(549.3732558,0.3334296809);(551.3889059,0.2680393669);(553.4045559,1.256013251);(565.4045559,19.36151647);(567.3838205,0.3637273133);(583.4151206,55.48637909) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (109.1017254,2.383009166);(127.1122901,3.489687601);(135.08099,0.577851237);(137.09664,2.021121951);(139.1122901,0.6769492497);(151.1122901,1.103020232);(153.0915547,3.339185423);(155.1072047,1.849792334);(167.1072047,1.564088755);(169.1228548,1.93159938);(219.1748904,0.4979642306);(367.2637054,0.514754248);(409.2895262,0.5409657654);(411.3051762,4.903900192);(413.2844408,0.5352368609);(415.3000909,0.9423546885);(427.3000909,0.9111255082);(429.3157409,6.506781181);(433.3106556,0.5441888288);(439.3000909,1.614464591);(455.2950055,2.401565029);(457.3106556,1.310922324);(527.3525204,0.5640555477);(539.3889059,0.5302328558);(543.3838205,0.7502621715);(547.3939913,2.376793487);(553.4045559,1.551667791);(565.4045559,24.12274497);(567.3838205,1.922358631);(567.3838205,0.6386399168);(583.4151206,27.38271586) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (109.1017254,2.772904057);(111.08099,2.901519275);(127.1122901,4.382942951);(137.0602545,2.068039712);(137.09664,2.083095019);(139.0759046,1.822616373);(151.1122901,3.831964881);(153.0915547,4.415342193);(155.1072047,1.987106664);(167.1072047,2.729234601);(349.2531407,2.154014407);(365.2480553,2.410348643);(413.2844408,5.24553097);(415.3000909,2.48129169);(427.3000909,2.269095875);(431.2950055,2.929389);(455.2950055,2.640918487);(467.331391,1.828473828);(481.3106556,1.88306073);(483.3263056,3.284135125);(497.3419557,2.503562061);(525.3732558,2.438179704);(527.3525204,2.14443225);(537.3732558,4.122694972);(539.3889059,5.010057245);(549.3732558,4.716172128);(551.3889059,3.93078363);(553.4045559,4.375875254);(565.4045559,2.278241385);(567.3838205,6.867916017);(567.3838205,5.491060875) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Bell pepper (Capsicum annuum, mild varieties) | Vegetables, Fruit vegetables | Publications | Show | |
| Paprika | 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