carotenal (beta-apo-8')
precursor
Showing entry for carotenal (beta-apo-8')
Identification
- PhytoHub ID
- PHUB000464
- Name
- carotenal (beta-apo-8')
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 416.649
- Monoisotopic Mass
- 416.307915908
- Chemical Formula
- C30H40O
- IUPAC Name
- (2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal
- InChI Key
- DFMMVLFMMAQXHZ-DOKBYWHISA-N
- InChI Identifier
InChI=1S/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+
- SMILES
C\C(C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C
- Structure
Structure for carotenal (beta-apo-8')
Calculated Properties
- Solubility (ALOGPS)
- 8.33e-04 g/l
- LogS (ALOGPS)
- -5.70
- LogP (ALOGPS)
- 7.97
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 9
- Polar Surface Area
- 17.07
- Refractivity
- 146.77890000000005
- Polarizability
- 54.06391305763613
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.168847587359038
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 1
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- 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
- Triterpenoids
- Direct Parent Name
- Triterpenoids
- Alternative Parent Names
- ["Aldehydes", "Enals", "Hydrocarbon derivatives", "Organic oxides"]
- External Descriptor Annotations
- ["apo carotenoid triterpenoid", "enal"]
- Substituent Names
- ["Aldehyde", "Aliphatic homomonocyclic compound", "Alpha,beta-unsaturated aldehyde", "Carbonyl group", "Enal", "Hydrocarbon derivative", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Triterpenoid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (55.01838972,1.416097708);(57.03403978,2.988930155);(81.03403978,2.121937652);(83.04968984,1.604055481);(121.0653399,2.121160441);(123.08099,1.617032646);(135.1173755,5.628431026);(137.1330255,2.843827138);(139.1486756,1.557208864);(173.09664,1.479575806);(175.1486756,2.152134475);(177.1643257,1.603327294);(201.1643257,1.979211818);(203.1799757,1.624973534);(213.1279402,2.53083177);(239.1435902,1.479575806);(241.1956258,2.152134475);(243.2112759,1.603327294);(277.1592403,2.73077099);(279.1748904,4.746608646);(281.1905404,2.843827138);(283.2061905,1.557208864);(293.2269259,1.479575806);(333.2582261,2.793383063);(359.2738761,2.687962465);(361.2895262,2.543314773);(385.2895262,1.478335258);(387.3051762,3.05983052);(399.3051762,5.686632805);(401.2844408,1.501287548);(417.3157409,28.38748874) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (81.03403978,3.887388791);(119.0496898,2.857450908);(135.08099,2.868980882);(135.1173755,7.786613883);(137.1330255,3.129583511);(173.09664,2.185761394);(173.1330255,3.200153611);(189.1643257,3.052056153);(199.1486756,3.574491514);(201.1643257,2.495335894);(211.1122901,3.359551203);(213.1279402,2.901262714);(215.1435902,2.510784143);(227.1435902,2.895718979);(239.1435902,2.185761394);(239.1799757,3.200153611);(255.2112759,3.052056153);(261.1279402,2.183604458);(277.1592403,3.707729096);(279.1748904,3.786839958);(281.1905404,3.129583511);(281.2269259,2.895718979);(293.2269259,2.185761394);(331.242576,4.597172369);(333.2582261,3.455817048);(335.2738761,2.510784143);(347.2738761,2.895718979);(359.2738761,5.313629546);(373.2531407,2.23595181);(399.3051762,3.400338999);(417.3157409,2.558244971) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.0234751,4.023368775);(53.03912516,3.789915202);(55.01838972,2.645068726);(65.03912516,4.976264702);(67.05477522,4.139008232);(81.03403978,2.945435364);(105.0704253,3.445903035);(119.0496898,2.200638767);(121.0653399,2.769530594);(135.1173755,3.053421554);(137.1330255,3.700529729);(175.1486756,3.583563726);(189.1643257,3.166271711);(195.1173755,2.701261337);(199.1122901,2.883731339);(201.1279402,2.899222389);(227.1435902,3.499592312);(241.1956258,3.583563726);(255.2112759,3.166271711);(265.1592403,2.883731339);(267.1748904,2.899222389);(281.1905404,3.700529729);(281.2269259,3.499592312);(319.242576,2.883731339);(321.2582261,2.899222389);(333.2582261,2.896420544);(347.2738761,3.499592312);(359.2374906,2.269047623);(373.2531407,2.825659588);(387.3051762,3.092518722);(401.2844408,3.478168782) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (29.00273965,0.6587155816);(55.01838972,0.4908398394);(55.05477522,0.2244515321);(57.03403978,0.2486490856);(83.04968984,0.2159583289);(83.08607535,0.1862771262);(121.0653399,0.2835893215);(123.08099,0.2536102823);(123.1173755,0.1620806002);(137.1330255,0.3274772853);(149.09664,0.2207550834);(175.1486756,0.2835893215);(177.1643257,0.2737427647);(203.1799757,0.2331018658);(215.1435902,0.2604426458);(241.1956258,0.2835893215);(243.2112759,0.2737427647);(267.2112759,0.1573714981);(269.2269259,0.2382794038);(281.1905404,0.3047312581);(331.2061905,0.1862771262);(335.2738761,0.2811175054);(359.2374906,0.1862771262);(359.2738761,0.1960649419);(373.2531407,0.1684633219);(385.2895262,0.2117821239);(387.2687907,0.2184843594);(387.2687907,0.2184843594);(397.2895262,2.393012617);(399.2687907,0.8771827132);(415.3000909,89.48185889) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (39.0234751,0.5807204167);(53.00273965,0.9844253943);(55.01838972,1.673565589);(55.05477522,0.5822149633);(57.03403978,1.28821062);(81.03403978,0.7004236092);(83.04968984,0.6258111411);(135.1173755,0.8411708087);(137.1330255,0.9577425396);(177.1643257,0.7478853635);(201.1643257,0.7184758612);(203.1799757,0.8815988279);(213.1279402,0.7589110995);(215.1435902,0.6469118131);(243.2112759,0.7478853635);(267.2112759,0.5369974838);(269.2269259,0.6706426347);(279.1748904,0.8165836381);(281.1905404,0.683903403);(333.2582261,0.783140767);(335.2738761,0.9113239742);(357.2582261,0.5579943065);(359.2738761,1.509322357);(361.2895262,0.6679985874);(373.2531407,0.606631619);(375.2687907,0.99289788);(383.2738761,2.488014742);(385.2895262,5.594985476);(397.2895262,4.706364162);(399.2687907,2.448429388);(415.3000909,63.28881617) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (39.0234751,3.098428431);(53.00273965,4.558273399);(55.01838972,9.165640816);(57.03403978,2.479804534);(69.03403978,1.657279678);(119.0860754,1.585307874);(121.1017254,1.712758493);(135.1173755,3.608762862);(147.08099,1.636186648);(173.09664,1.58418443);(173.1330255,2.178819528);(185.1330255,2.212407153);(201.1643257,1.865612131);(213.1279402,1.545613563);(239.1435902,1.58418443);(241.1956258,1.544832391);(251.1799757,2.48695427);(255.2112759,2.462791837);(267.2112759,1.636186648);(279.1748904,2.069868046);(293.2269259,1.58418443);(333.2582261,3.480334186);(335.2738761,1.636127853);(359.2738761,3.305785184);(361.2895262,1.743167045);(369.2582261,10.88852992);(383.2374906,4.208675063);(383.2738761,3.760352375);(385.2895262,3.53117505);(397.2895262,2.364811866);(399.2687907,12.82295987) |
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