1.0
2019-08-26 17:02:16 UTC
2019-11-26 03:24:13 UTC
FDB093543
β-tocotrienol
C28H42O2
410.642
410.318480592
(2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol
β tocotrienol
[H]\C(CC\C(C)=C(/[H])CC[C@]1(C)CCC2=C(C)C(O)=CC(C)=C2O1)=C(\C)CCC=C(C)C
InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1
FGYKUFVNYVMTAM-WAZJVIJMSA-N
belongs to the class of organic compounds known as tocotrienols. These are vitamin E derivatives containing an unsaturated trimethyltrideca-3,7,11-trien-1-yl chain attached to the carbon C6 atom of a benzopyran ring system. The differ from tocopherols that contain a saturated trimethyltridecyl chain.
Tocotrienols
Organic compounds
Lipids and lipid-like molecules
Prenol lipids
Quinone and hydroquinone lipids
Aromatic heteropolycyclic compounds
1-benzopyrans
1-hydroxy-2-unsubstituted benzenoids
Alkyl aryl ethers
Diterpenoids
Hydrocarbon derivatives
Oxacyclic compounds
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Aromatic heteropolycyclic compound
Benzenoid
Benzopyran
Chromane
Diterpenoid
Ether
Hydrocarbon derivative
Organic oxygen compound
Organoheterocyclic compound
Organooxygen compound
Oxacycle
Tocotrienol
Vitamin E
tocotrienol
vitamin E
vitamin E
logp
7.71
logs
-6.08
solubility
3.41e-04 g/l
logp
8.78
pka_strongest_acidic
10.47
pka_strongest_basic
-4.9
iupac
(2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol
average_mass
410.642
mono_mass
410.318480592
smiles
[H]\C(CC\C(C)=C(/[H])CC[C@]1(C)CCC2=C(C)C(O)=CC(C)=C2O1)=C(\C)CCC=C(C)C
formula
C28H42O2
inchi
InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1
inchikey
FGYKUFVNYVMTAM-WAZJVIJMSA-N
polar_surface_area
29.46
refractivity
132.88
polarizability
52.54
rotatable_bond_count
9
acceptor_count
2
donor_count
1
physiological_charge
0
formal_charge
0
Specdb::CMs
1089590
Specdb::MsMs
1276198
Specdb::MsMs
1276199
Specdb::MsMs
1276200
Specdb::MsMs
1391137
Specdb::MsMs
1391138
Specdb::MsMs
1391139
Specdb::MsMs
3609334
Specdb::MsMs
3609335
Specdb::MsMs
3609336
Specdb::MsMs
3609337
Specdb::MsMs
3609338
Specdb::MsMs
3609339
Amaranth
Type 1
specific
Amaranthus
3564
Annual wild rice
Type 1
specific
Zizania aquatica
75727
Barley
Type 1
specific
Hordeum vulgare
4513
Breakfast cereal
Type 2
specific
Bulgur
Type 2
specific
Cereals and cereal products
Unknown
generic
Common buckwheat
Type 1
specific
Fagopyrum esculentum
3617
Common wheat
Type 1
specific
Triticum aestivum
4565
Corn
Type 1
specific
Zea mays
4577
Flour
Type 2
specific
Hard wheat
Type 1
specific
Triticum durum
4567
Millet
Type 1
specific
Panicum miliaceum
4540
Oat
Type 1
specific
Avena sativa
4498
Oriental wheat
Type 1
specific
Triticum turanicum
376534
Quinoa
Type 1
specific
Chenopodium quinoa
63459
Red rice
Type 1
specific
Oryza rufipogon
4529
Rice
Type 1
specific
Oryza sativa
4530
Rye
Type 1
specific
Secale cereale
4550
Sorghum
Type 1
specific
Sorghum bicolor
4558
Soy bean
Type 1
specific
Glycine max
3847
Spelt
Type 1
specific
Triticum spelta
58933
Tartary buckwheat
Type 1
specific
Fagopyrum tataricum
62330
Teff
Type 1
specific
Eragrostis tef
110835
Triticale
Type 1
specific
X Triticosecale rimpaui
Wheat
Type 1
specific
Triticum
4564
Wild rice
Type 1
specific
Zizania
15949