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1 hit(s) found in 0.07 seconds Search term: OENHQHLEOONYIE-JLTXGRSLBT Found by InChIKey (full match)
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ChemSpider ID: |
4444129
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Empirical Formula: |
C40H56
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Molecular Weight: |
536.8726
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Nominal Mass: |
536
Da
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Average Mass: |
536.8726
Da
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Monoisotopic Mass: |
536.438202
Da
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Systematic Name: |
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
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SMILES: |
CC2(C)CCCC(\C)=C2\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(/C)CCCC1(C)C
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InChI: |
InChI=1/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
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InChIKey: |
OENHQHLEOONYIE-JLTXGRSLBT
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Std. InChI: |
InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
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Std. InChIKey: |
OENHQHLEOONYIE-JLTXGRSLSA-N
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s and many other fruits and vegetables.]]
Crater, Tanzania. The pink colour of wild flamingos is due to beta carotene they absorb from the shrimp in their diet. If fed a carotene-free diet they become white.]]
The term carotene is used for several related substances having the formula C 40H x, which are synthesized by plants but cannot be made by animals. Carotene is an orange photosynthetic pigment important for photosynthesis. Carotenes are responsible for the orange colour of the carrot for which it is named, and many other fruits and vegetables (for example, sweet potatoes and orange cantaloupe melon). Carotenes are also responsible for the orange colours in dry foliage. They also (in lower concentrations) impart the yellow colouration to milk-fat and butter. Omnivorous animal species which are poor converters of coloured dietary carotenoids to colourless retinoids have yellowed-coloured body fat as a result of the carotenoid retention. The typical yellow-coloured fat of humans is a result of fat storage of carotenes from their diets.
Carotenes contribute to photosynthesis by transmitting the light energy they absorb from chlorophyll. They also protect plant tissues by helping to absorb the energy from singlet oxygen, an excited form of the oxygen molecule O 2 which is formed during photosynthesis.
Chemically, carotene is a terpene, synthesized biochemically from eight isoprene units. It comes in two primary forms designated by characters from the Greek alphabet: alpha-carotene (α-carotene) and beta-carotene (β-carotene). Gamma, delta, epsilon, and zeta (γ, δ, ε, and ζ-carotene) also exist. Since they are hydrocarbons, and therefore contain no oxygen, carotenes are fat-soluble and insoluble in water (in contrast with other carotenoids, the xanthophylls, which contain oxygen and thus are less chemically hydrophobic).
β-Carotene is composed of two retinyl groups, and is broken down in the mucosa of the small intestine by beta-carotene 15,15'-monooxygenase to retinal, a form of vitamin A. β-Carotene can be stored in the liver and body fat and converted to retinal as needed, thus making it a form of vitamin A for humans and some other mammals. The carotenes α-carotene and γ-carotene, due to their single retinyl group (beta- ionone ring), also have some vitamin A activity (though less than β-carotene), as does the xanthophyll carotenoid β- cryptoxanthin. All other carotenoids, including lycopene, have no beta-ring and thus no vitamin A activity (although they may have antioxidant activity and thus biological activity in other ways).
Animal species differ greatly in their ability to convert retinyl (beta- ionone) containing carotenoids to retinals. Carnivores in general are poor converters of dietary ionine-containg carotenoids, and pure carnivores such as cats and ferets lack beta-carotene 15,15'-monooxygenase and cannot convert any carotenoids to retinals at all (resulting in carotenes not being a form of vitamin A for these species).
Read more... or Edit at Wikipedia...
Links & References
Tobias Kind, Martin Scholz, Oliver Fiehn.
How Large Is the Metabolome? A Critical Analysis of Data Exchange Practices in Chemistry, PLoS ONE 4(5): e5440
Calculating the metabolome size of species by genome-guided reconstruction of metabolic pathways misses all products from orphan genes and from enzymes lacking annotated genes. Hence, metabolomes need to be determined experimentally. Annotations by mass spectrometry would greatly benefit if peer-reviewed public databases could be queried to compile target lists of structures that already have been reported for a given species. We detail current obstacles to compile such a knowledge base of metabolites.
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User Data
- experimental physchem properties
- miscellaneous
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
.beta.-Carotene
1,1'-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-Tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaen-1,18-diyl]bis(2,6,6-trimethylcyclohexen)
1,1'-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-Tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl]bis(2,6,6-trimethylcyclohexene)
1,1'-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-Tétraméthyl-1,3,5,7,9,11,13,15,17-octadécanonaène-1,18-diyl]bis(2,6,6-triméthylcyclohexène)
all-E-b-Carotene
all-epsilon-beta-Carotene
beta,beta-Carotene
bêta,bêta-Carotene
beta,beta-Carotin
More...
BetaVit
Lucaratin
Lucarotin
Provatenol
Rovimix b-Carotene
(all-E)-1,1'-(3,7,12,16-Tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis
all-trans-b-Carotene
Carotene Base 80S
Lurotin
.beta. Carotene
.beta.,.beta.-Carotene, neo B
§,§-carotene
1,1'-(3,7,12,16-Tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis(2,6,6-trimethylcyclohexene), (all E)-
1,1'-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl]bis(2,6,6-trimethylcyclohexene)
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
116-32-5
[RN]
17161-33-0
[RN]
1917416
[Beilstein]
230-636-6
[EINECS/ELINCS]
30430-49-0
[RN]
31797-85-0
[RN]
7235-40-7
[RN]
all trans beta-Carotene
all-trans-beta-carotene
b-Carotene
BCR
Beta Carotene
beta Carotene (USP)
beta carotene [USAN]
beta-Carotene
Betacarotene
Betacaroteno
[Spanish]
Betacarotenum
[Latin]
beta-carotin
beta-Karotin
Carotaben
Carotene
carotenes
cis-beta-carotene
Diet,beta-carotene supplementation
E160A
Food orange 5
Karotin
[Czech]
KPMK
Natural Yellow 26
Provatene
Provitamin A
Serlabo
SOLATENE
Solatene (caps)
Solatene (TN)
trans-beta-carotene
Z-beta-carotene
zlut
Zlut prirodni 26
[Czech]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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ACD/LogP: |
15.51
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# of Rule of 5 Violations: |
2
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ACD/LogD (pH 5.5): |
15.51
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ACD/LogD (pH 7.4): |
15.51
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ACD/BCF (pH 5.5): |
1000000
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ACD/BCF (pH 7.4): |
1000000
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ACD/KOC (pH 5.5): |
10000000
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ACD/KOC (pH 7.4): |
10000000
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#H bond acceptors: |
0
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#H bond donors: |
0
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#Freely Rotating Bonds: |
10
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Polar Surface Area: |
0
Å2
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Index of Refraction: |
1.565
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Molar Refractivity: |
185.93
cm3
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Molar Volume: |
570.1
cm3
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Polarizability: |
73.71
10-24cm3
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Surface Tension: |
36.3
dyne/cm
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Density: |
0.941
g/cm3
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Flash Point: |
346
°C
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Enthalpy of Vaporization: |
92.93
kJ/mol
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Boiling Point: |
654.7
°C at 760 mmHg
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Vapour Pressure: |
2.71E-16
mmHg at 25°C
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Descriptors:
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 42, 0, 0, 14, 0, 0, 0, 0, 22, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.80 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.39 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.39 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.29 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.10 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.03 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.03 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.03 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.02 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.02 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.01 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
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