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Search term: OENHQHLEOONYIE-JLTXGRSLBT
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Inherent Properties, Identifiers and References
ChemSpider ID: 4444129
Empirical Formula: C40H56
Molecular Weight: 536.8726
Nominal Mass: 536 Da
Average Mass: 536.8726 Da
Monoisotopic Mass: 536.438202 Da
Systematic Name: 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tet​ramethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11​,13,15,17-nonaenyl]cyclohexene
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
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+
InChIKey: OENHQHLEOONYIE-JLTXGRSLBT
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+
Std. InChIKey: OENHQHLEOONYIE-JLTXGRSLSA-N
(Details...) Wikipedia Article(s)
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 C40Hx, 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 O2 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...
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User Data

  • experimental physchem properties
    • Melting Point: 178 C
    • Flash Point: 103 C (closed cup)
  • miscellaneous
    • Appearance: solid
    • Stability: Stable, but sensitive to air, heat and light. Store at -20C under nitrogen.Pyrophoric - may ignite spontaneously in air at room temperature.
    • Toxicity: ORL-RAT LD50 > 5000 mg kg-1
    • Safety: Minimize contact.
    • Source: provitamin A; widespread in plants and animals
    • Chemical Class: lipid
Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

1,3,3-tri​methyl-2-​[(1E,3E,5​E,7E,9E,1​1E,13E,15​E,17E)-3,​7,12,16-t​etramethy​l-18-(2,6​,6-trimet​hylcycloh​exen-1-yl​)octadeca​-1,3,5,7,​9,11,13,1​5,17-nona​enyl]cycl​ohexene

.beta.-Ca​rotene

1,1'-[(1E​,3E,5E,7E​,9E,11E,1​3E,15E,17​E)-3,7,12​,16-Tetra​methyl-1,​3,5,7,9,1​1,13,15,1​7-octadec​anonaen-1​,18-diyl]​bis(2,6,6​-trimethy​lcyclohex​en)

1,1'-[(1E​,3E,5E,7E​,9E,11E,1​3E,15E,17​E)-3,7,12​,16-Tetra​methyl-1,​3,5,7,9,1​1,13,15,1​7-octadec​anonaene-​1,18-diyl​]bis(2,6,​6-trimeth​ylcyclohe​xene)

1,1'-[(1E​,3E,5E,7E​,9E,11E,1​3E,15E,17​E)-3,7,12​,16-Tétra​méthyl-1,​3,5,7,9,1​1,13,15,1​7-octadéc​anonaène-​1,18-diyl​]bis(2,6,​6-triméth​ylcyclohe​xène)

all-E-b-C​arotene

all-epsil​on-beta-C​arotene

beta,beta​-Carotene

bêta,bêta​-Carotene

beta,beta​-Carotin

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Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

ACD/LogP: 15.51 # of Rule of 5 Violations: 2
ACD/LogD (pH 5.5): 15.51 ACD/LogD (pH 7.4): 15.51
ACD/BCF (pH 5.5): 1000000 ACD/BCF (pH 7.4): 1000000
ACD/KOC (pH 5.5): 10000000 ACD/KOC (pH 7.4): 10000000
#H bond acceptors: 0 #H bond donors: 0
#Freely Rotating Bonds: 10 Polar Surface Area: 0 Å2
Index of Refraction: 1.565 Molar Refractivity: 185.93 cm3
Molar Volume: 570.1 cm3 Polarizability: 73.71 10-24cm3
Surface Tension: 36.3 dyne/cm Density: 0.941 g/cm3
Flash Point: 346 °C Enthalpy of Vaporization: 92.93 kJ/mol
Boiling Point: 654.7 °C at 760 mmHg Vapour Pressure: 2.71E-16 mmHg at 25°C
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
CategoryTargetPDB CodeLASSO Score
Nuclear Hormone ReceptorsAR, androgen receptor1xq20.80
Other EnzymesHMGR, hydroxymethylglutaryl-CoA reductase1hw80.39
KinasesFGFr1, fibroblast growth factor receptor kinase1agw0.39
Nuclear Hormone ReceptorsPR, progesterone receptor1sr70.29
Nuclear Hormone ReceptorsGR, glucocorticoid receptor1m2z0.10
Other EnzymesNA, neuraminidase1a4g0.03
MetalloenzymesACE, angiotensin-converting enzyme1o860.03
Other EnzymesCOX-2, cyclooxygenase-21cx20.03
Nuclear Hormone ReceptorsPPARg, peroxisome proliferator activated receptor1fm90.02
Nuclear Hormone ReceptorsRXRa, retinoic X receptor R1mvc0.02
KinasesPDGFrb, platelet derived growth factor receptor kinaseN/A0.02
KinasesSRC, tyrosine kinase SRC2src0.01
Serine ProteasesThrombin1ba80.01
Other EnzymesHIVPR, HIV protease1hpx0.01
Other EnzymesGPB, glycogen phosphorylase1a8i0.01
Other EnzymesPARP, poly(ADP-ribose) polymerase1efy0.01
Other EnzymesPNP, purine nucleoside phosphorylase1b8o0.01
Other EnzymesInhA, enoyl ACP reductase1p440.00
Folate EnzymesDHFR, dihydrofolate reductase3dfr0.00
Other EnzymesAmpC, AmpC beta-lactamase1xgj0.00
Nuclear Hormone ReceptorsER, estrogen receptor; antagonist3ert0.00
Nuclear Hormone ReceptorsER, estrogen receptor; agonist1l2i0.00
Serine ProteasesTrypsin1bju0.00
KinasesVEGFr2, vascular endothelial growth factor receptor1vr20.00
Nuclear Hormone ReceptorsMR, mineralocorticoid receptor2aa20.00
MetalloenzymesCOMT, catechol O-methyltransferase1h1d0.00
Other EnzymesALR2, aldose reductase1ah30.00
KinasesCDK2, cyclindependent kinase 21ckp0.00
MetalloenzymesPDE5, phosphodiesterase 51xp00.00
KinasesP38 MAP, P38 mitogen activated protein1kv20.00
Other EnzymesCOX-1, cyclooxygenase-11p4g0.00
MetalloenzymesADA, adenosine deaminase1stw0.00
Other EnzymesAChE, acetylcholinesterase1eve0.00
Other EnzymesSAHH, S-adenosyl-homocysteine hydrolase1a7a0.00
Folate EnzymesGART, glycinamide ribonucleotide transformylase1c2t0.00
Other EnzymesHIVRT, HIV reverse transcriptase1rt10.00
KinasesHSP90, human heat shock protein 901uy60.00
Serine ProteasesFXa, factor Xa1f0r0.00
KinasesEGFr, epidermal growth factor receptor1m170.00
KinasesTK, thymidine kinase1kim0.00