PhytoHub: Showing entry for β-Apo-8'-carotenal

β-Apo-8'-carotenal

Identification

PhytoHub ID

PHUB000464

Name

β-Apo-8'-carotenal

Systematic Name

8'-Apo-beta-caroten-8'-al

Synonyms

4,4'-Diapotorulen-4'-al
beta-Apo-8'-carotenal
E160e

CAS Number

1107-26-2

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

Similar Structures

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

External Links

ChEBI: 53154
PubChem: 5478003
KNApSAcK: C00045115
PeakForestCompound: 000388
Carotenoids DB: CA00825

Taxonomy as Food Phytochemical

Family: Terpenoids
Class: Carotenoids
Sub-class: Not Available

Taxonomy as Metabolite

Metabolite Family: Not Available
Metabolite Class: Not Available
Metabolite 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

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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

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Showing entry for β-Apo-8'-carotenal