NP-MRD: Showing NP-Card for beta-tocotrienol (NP0037441)

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Record Information

Version

1.0

Created at

2021-06-20 20:21:54 UTC

Updated at

2021-08-20 00:00:34 UTC

NP-MRD ID

NP0037441

Secondary Accession Numbers

None

Natural Product Identification

Common Name

beta-tocotrienol

Provided By

JEOL Database JEOL Logo

Description

β-Tocotrienol 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. Thus, β-tocotrienol is considered to be a quinone. beta-tocotrienol is found in Amaranthus hypochondriacus, Carum carvi L. , Cocos nucifera L. , Hippophae rhamnoides, Secale cereale L. and Vaccinium macrocarpon Aiton . It was first documented in 2016 (PMID: 27493840). Based on a literature review a significant number of articles have been published on β-tocotrienol (PMID: 32828006) (PMID: 32283796) (PMID: 31367187) (PMID: 31197567) (PMID: 30955620) (PMID: 30236726).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122213D          

 72 73  0  0  0  0            999 V2000
   -1.9994   -4.0857   -2.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666   -2.6157   -2.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1448   -2.2485   -3.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050   -1.7505   -2.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1425   -0.2550   -2.3681 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0689    0.2258   -3.1809 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4016    0.0881   -2.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082   -1.1268   -2.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0504    1.0991   -0.7661 C   0  0  2  0  0  0  0  0  0  0  0  0
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  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
M  END

     RDKit          3D

 72 73  0  0  0  0  0  0  0  0999 V2000
   -1.9994   -4.0857   -2.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666   -2.6157   -2.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 67  1  0
 25 68  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 16 56  1  0
 16 57  1  0
 15 54  1  0
 15 55  1  0
 14 53  1  0
 11 48  1  0
 11 49  1  0
 10 46  1  0
 10 47  1  0
  9 45  1  0
  6 40  1  0
  6 41  1  0
  5 38  1  0
  5 39  1  0
  4 37  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
M  END


  Mrv1652306202122213D          

 72 73  0  0  0  0            999 V2000
   -1.9994   -4.0857   -2.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666   -2.6157   -2.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1448   -2.2485   -3.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050   -1.7505   -2.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1425   -0.2550   -2.3681 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0689    0.2258   -3.1809 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4016    0.0881   -2.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082   -1.1268   -2.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915    1.0428   -1.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504    1.0991   -0.7661 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7780    1.3373    0.7295 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9794    0.2438    1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798   -1.0818    1.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379    0.5006    1.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1846   -0.4345    2.6174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1556   -1.1190    1.6483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2334   -2.0025    2.3284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5678   -3.1260    3.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1757   -2.6579    1.3084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9965   -1.6169    0.5661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5342   -0.5667    1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5563    0.3168    1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1432    0.2225   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0553    1.2543    1.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0731    2.0821    1.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5404    1.3572    3.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5038    0.5132    3.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9406    0.6343    5.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9978   -0.4395    2.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829   -1.2271    3.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976   -4.6652   -3.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116   -4.3170   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504   -4.4228   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0971   -1.2090   -4.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630   -2.8702   -4.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1307   -2.4157   -3.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4642   -2.1436   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519    0.1257   -2.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273    0.1993   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   -0.2907   -4.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0869    1.2853   -3.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.1259   -2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114   -2.0399   -2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -1.1826   -3.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239    1.8908   -1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544    1.9356   -1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669    0.2047   -0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766    2.3077    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7394    1.4422    1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.4910    0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160   -0.9598    2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861   -1.8364    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3181    1.4936    1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886   -1.1709    3.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384    0.1539    3.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850   -1.7308    0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405   -0.3285    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241   -3.7890    3.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8983   -3.7311    2.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023   -2.7293    3.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221   -3.2792    0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745   -3.3217    1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852   -1.1266   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8181   -2.1315    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6567    1.1429   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3598    0.0615   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8607   -0.6027   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3071    2.6596    2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9375    2.0926    3.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0631   -0.3084    5.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501    1.4154    5.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780    0.8943    5.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 26  2  0  0  0  0
 17 16  1  6  0  0  0
 21 22  2  0  0  0  0
 16 15  1  0  0  0  0
 22 24  1  0  0  0  0
 15 14  1  0  0  0  0
 21 20  1  0  0  0  0
 14 12  2  0  0  0  0
 29 30  1  0  0  0  0
 12 11  1  0  0  0  0
 30 17  1  0  0  0  0
 11 10  1  0  0  0  0
 17 19  1  0  0  0  0
 10  9  1  0  0  0  0
 19 20  1  0  0  0  0
  9  7  2  0  0  0  0
 21 29  1  0  0  0  0
  7  6  1  0  0  0  0
 17 18  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
 22 23  1  0  0  0  0
  4  2  2  3  0  0  0
 26 27  1  0  0  0  0
  2  1  1  0  0  0  0
 24 25  1  0  0  0  0
  2  3  1  0  0  0  0
 27 29  2  0  0  0  0
 12 13  1  0  0  0  0
 27 28  1  0  0  0  0
  7  8  1  0  0  0  0
 26 69  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 25 68  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 14 53  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
  9 45  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  4 37  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037441

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C2O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2=C1C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
FGYKUFVNYVMTAM-WAZJVIJMSA-N

> <FORMULA>
C28H42O2

> <MOLECULAR_WEIGHT>
410.642

> <EXACT_MASS>
410.318480592

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
50.04496321719669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_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

> <ALOGPS_LOGP>
7.71

> <JCHEM_LOGP>
8.777557426666668

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.47264524117325

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852470234332536

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
132.88289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β tocotrienol

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 72 73  0  0  0  0  0  0  0  0999 V2000
   -1.9994   -4.0857   -2.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666   -2.6157   -2.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1448   -2.2485   -3.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050   -1.7505   -2.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1425   -0.2550   -2.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    0.2258   -3.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016    0.0881   -2.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082   -1.1268   -2.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915    1.0428   -1.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504    1.0991   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780    1.3373    0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9794    0.2438    1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798   -1.0818    1.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379    0.5006    1.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1846   -0.4345    2.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1556   -1.1190    1.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334   -2.0025    2.3284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5678   -3.1260    3.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1757   -2.6579    1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9965   -1.6169    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5342   -0.5667    1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5563    0.3168    1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1432    0.2225   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0553    1.2543    1.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0731    2.0821    1.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5404    1.3572    3.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5038    0.5132    3.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9406    0.6343    5.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9978   -0.4395    2.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829   -1.2271    3.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976   -4.6652   -3.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116   -4.3170   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504   -4.4228   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0971   -1.2090   -4.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630   -2.8702   -4.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1307   -2.4157   -3.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4642   -2.1436   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519    0.1257   -2.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273    0.1993   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   -0.2907   -4.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0869    1.2853   -3.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.1259   -2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114   -2.0399   -2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -1.1826   -3.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239    1.8908   -1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544    1.9356   -1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669    0.2047   -0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766    2.3077    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7394    1.4422    1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.4910    0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160   -0.9598    2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861   -1.8364    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3181    1.4936    1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886   -1.1709    3.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384    0.1539    3.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850   -1.7308    0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405   -0.3285    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241   -3.7890    3.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8983   -3.7311    2.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023   -2.7293    3.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221   -3.2792    0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3852   -1.1266   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8181   -2.1315    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8607   -0.6027   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3071    2.6596    2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9375    2.0926    3.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0631   -0.3084    5.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501    1.4154    5.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780    0.8943    5.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 26  2  0
 17 16  1  6
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  4  2  2  3
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.999  -4.086  -2.450  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.067  -2.616  -2.773  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.145  -2.248  -3.754  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.205  -1.751  -2.204  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.143  -0.255  -2.368  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.069   0.226  -3.181  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.402   0.088  -2.461  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.208  -1.127  -2.831  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.792   1.043  -1.591  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.050   1.099  -0.766  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.778   1.337   0.730  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.979   0.244   1.421  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.680  -1.082   1.552  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.738   0.501   1.881  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.185  -0.435   2.617  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.156  -1.119   1.648  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.233  -2.002   2.328  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.568  -3.126   3.142  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.176  -2.658   1.308  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.997  -1.617   0.566  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.534  -0.567   1.502  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.556   0.317   1.080  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.143   0.223  -0.305  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.055   1.254   1.994  0.00  0.00           C+0
HETATM   25  O   UNK     0      -7.073   2.082   1.606  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.540   1.357   3.285  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.504   0.513   3.696  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.941   0.634   5.084  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.998  -0.440   2.796  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.983  -1.227   3.277  0.00  0.00           O+0
HETATM   31  H   UNK     0      -1.798  -4.665  -3.357  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.212  -4.317  -1.725  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.950  -4.423  -2.024  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.097  -1.209  -4.085  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.063  -2.870  -4.652  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.131  -2.416  -3.308  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.464  -2.144  -1.508  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.052   0.126  -2.843  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.127   0.199  -1.369  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.107  -0.291  -4.149  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.087   1.285  -3.427  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.215  -1.126  -2.409  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.711  -2.040  -2.492  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.325  -1.183  -3.919  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.124   1.891  -1.433  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.654   1.936  -1.139  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.667   0.205  -0.883  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.277   2.308   0.846  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.739   1.442   1.249  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.913  -1.491   0.564  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.616  -0.960   2.106  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.086  -1.836   2.073  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.318   1.494   1.719  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.389  -1.171   3.187  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.738   0.154   3.359  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.585  -1.731   0.938  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.641  -0.329   1.063  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.324  -3.789   3.580  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.898  -3.731   2.523  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.002  -2.729   3.992  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.622  -3.279   0.595  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.874  -3.322   1.837  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.385  -1.127  -0.198  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.818  -2.131   0.055  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.657   1.143  -0.600  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.360   0.062  -1.052  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.861  -0.603  -0.350  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.307   2.660   2.350  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.938   2.093   3.978  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.063  -0.308   5.627  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.450   1.415   5.658  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.878   0.894   5.040  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   34   35   36                                             
CONECT    4    5    2   37                                                  
CONECT    5    6    4   38   39                                             
CONECT    6    7    5   40   41                                             
CONECT    7    9    6    8                                                  
CONECT    8    7   42   43   44                                             
CONECT    9   10    7   45                                                  
CONECT   10   11    9   46   47                                             
CONECT   11   12   10   48   49                                             
CONECT   12   14   11   13                                                  
CONECT   13   12   50   51   52                                             
CONECT   14   15   12   53                                                  
CONECT   15   16   14   54   55                                             
CONECT   16   17   15   56   57                                             
CONECT   17   16   30   19   18                                             
CONECT   18   17   58   59   60                                             
CONECT   19   17   20   61   62                                             
CONECT   20   21   19   63   64                                             
CONECT   21   22   20   29                                                  
CONECT   22   21   24   23                                                  
CONECT   23   22   65   66   67                                             
CONECT   24   26   22   25                                                  
CONECT   25   24   68                                                       
CONECT   26   24   27   69                                                  
CONECT   27   26   29   28                                                  
CONECT   28   27   70   71   72                                             
CONECT   29   30   21   27                                                  
CONECT   30   29   17                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  146    0
END

RDKit          3D

72 73  0  0  0  0  0  0  0  0999 V2000
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   -6.8607   -0.6027   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3071    2.6596    2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9375    2.0926    3.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0631   -0.3084    5.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501    1.4154    5.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780    0.8943    5.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 26  2  0
 17 16  1  6
 21 22  2  0
 16 15  1  0
 22 24  1  0
 15 14  1  0
 21 20  1  0
 14 12  2  0
 29 30  1  0
 12 11  1  0
 30 17  1  0
 11 10  1  0
 17 19  1  0
 10  9  1  0
 19 20  1  0
  9  7  2  0
 21 29  1  0
  7  6  1  0
 17 18  1  0
  6  5  1  0
  5  4  1  0
 22 23  1  0
  4  2  2  3
 26 27  1  0
  2  1  1  0
 24 25  1  0
  2  3  1  0
 27 29  2  0
 12 13  1  0
 27 28  1  0
  7  8  1  0
 26 69  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 25 68  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 16 56  1  0
 16 57  1  0
 15 54  1  0
 15 55  1  0
 14 53  1  0
 11 48  1  0
 11 49  1  0
 10 46  1  0
 10 47  1  0
  9 45  1  0
  6 40  1  0
  6 41  1  0
  5 38  1  0
  5 39  1  0
  4 37  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
(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	ChEBI
(2R)-3,4-Dihydro-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-2H-1-benzopyran-6-ol	ChEBI
epsilon-Tocopherol	ChEBI
Tocotrienol, beta	MeSH
b-Tocotrienol	Generator
Β-tocotrienol	Generator

Chemical Formula

C₂₈H₄₂O₂

Average Mass

410.6420 Da

Monoisotopic Mass

410.31848 Da

IUPAC Name

(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

Traditional Name

β tocotrienol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C2O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2=C1C([H])([H])[H])C([H])([H])[H]

InChI Identifier

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

InChI Key

FGYKUFVNYVMTAM-WAZJVIJMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Amaranthus hypochondriacus	LOTUS Database	35616633
Amaranthus hypochondriacus L.	KNApSAcK Database	22123792
Avena sativa L.	KNApSAcK Database	22123792
Bixa orellana L.	KNApSAcK Database	22123792
Carum carvi	Plant	KNApSAcK
Carum carvi L.	KNApSAcK Database	22123792
Cocos nucifera	Plant	KNApSAcK
Cocos nucifera L.	KNApSAcK Database	22123792
Delphinium ajacis L.	KNApSAcK Database	22123792
Elaeis guineensis Jacq.	KNApSAcK Database	22123792
Foeniculum vulgare L.	KNApSAcK Database	22123792
Hippophae rhamnoides	LOTUS Database	35616633
Hordeum vulgare L.	KNApSAcK Database	22123792
Nicotiana tabacum L.	KNApSAcK Database	22123792
Oryza sativa L.	KNApSAcK Database	22123792
Rosmarinus officinalis L.	KNApSAcK Database	22123792
Secale cereale	Plant	KNApSAcK
Secale cereale L.	KNApSAcK Database	22123792
Vaccinium macrocarpon	Plant	KNApSAcK
Vaccinium macrocarpon Aiton	KNApSAcK Database	22123792
Vitis vinifera L.	KNApSAcK Database	22123792
Zea mays L.	KNApSAcK Database	22123792

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Tocotrienols

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	528.80 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1.9e-06 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	10.300 (est)	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
logP	7.71	ALOGPS
logP	8.78	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	10.47	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	132.88 m³·mol⁻¹	ChemAxon
Polarizability	50.04 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Beta-Tocotrienol

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

33275

Good Scents ID

rw1679271

References

General References

Li ZM, Benker B, Bao Q, Henkelmann B, Corsten C, Michalke B, Pauluschke-Frohlich J, Flisikowski K, Schramm KW, De Angelis M: Placental distribution of endogenous and exogenous substances: A pilot study utilizing cryo-sampled specimen off delivery room. Placenta. 2020 Oct;100:45-53. doi: 10.1016/j.placenta.2020.08.009. Epub 2020 Aug 11. [PubMed:32828006 ]
Idriss M, Hodroj MH, Fakhoury R, Rizk S: Beta-Tocotrienol Exhibits More Cytotoxic Effects than Gamma-Tocotrienol on Breast Cancer Cells by Promoting Apoptosis via a P53-Independent PI3-Kinase Dependent Pathway. Biomolecules. 2020 Apr 9;10(4). pii: biom10040577. doi: 10.3390/biom10040577. [PubMed:32283796 ]
Francois RA, Zhang A, Husain K, Wang C, Hutchinson S, Kongnyuy M, Batra SK, Coppola D, Sebti SM, Malafa MP: Vitamin E delta-tocotrienol sensitizes human pancreatic cancer cells to TRAIL-induced apoptosis through proteasome-mediated down-regulation of c-FLIPs. Cancer Cell Int. 2019 Jul 22;19:189. doi: 10.1186/s12935-019-0876-0. eCollection 2019. [PubMed:31367187 ]
He Q, Xu F, Min MH, Chu SH, Kim KW, Park YJ: Genome-wide association study of vitamin E using genotyping by sequencing in sesame (Sesamum indicum). Genes Genomics. 2019 Sep;41(9):1085-1093. doi: 10.1007/s13258-019-00837-3. Epub 2019 Jun 13. [PubMed:31197567 ]
Yodpitak S, Mahatheeranont S, Boonyawan D, Sookwong P, Roytrakul S, Norkaew O: Cold plasma treatment to improve germination and enhance the bioactive phytochemical content of germinated brown rice. Food Chem. 2019 Aug 15;289:328-339. doi: 10.1016/j.foodchem.2019.03.061. Epub 2019 Mar 13. [PubMed:30955620 ]
Pokkanta P, Sookwong P, Tanang M, Setchaiyan S, Boontakham P, Mahatheeranont S: Simultaneous determination of tocols, gamma-oryzanols, phytosterols, squalene, cholecalciferol and phylloquinone in rice bran and vegetable oil samples. Food Chem. 2019 Jan 15;271:630-638. doi: 10.1016/j.foodchem.2018.07.225. Epub 2018 Aug 1. [PubMed:30236726 ]
Jaafar F, Abdullah A, Makpol S: Cellular Uptake and Bioavailability of Tocotrienol-Rich Fraction in SIRT1-Inhibited Human Diploid Fibroblasts. Sci Rep. 2018 Jul 11;8(1):10471. doi: 10.1038/s41598-018-28708-z. [PubMed:29992988 ]
Costa ASG, Alves RC, Vinha AF, Costa E, Costa CSG, Nunes MA, Almeida AA, Santos-Silva A, Oliveira MBPP: Nutritional, chemical and antioxidant/pro-oxidant profiles of silverskin, a coffee roasting by-product. Food Chem. 2018 Nov 30;267:28-35. doi: 10.1016/j.foodchem.2017.03.106. Epub 2017 Mar 21. [PubMed:29934169 ]
Hidalgo A, Ferraretto A, De Noni I, Bottani M, Cattaneo S, Galli S, Brandolini A: Bioactive compounds and antioxidant properties of pseudocereals-enriched water biscuits and their in vitro digestates. Food Chem. 2018 Feb 1;240:799-807. doi: 10.1016/j.foodchem.2017.08.014. Epub 2017 Aug 3. [PubMed:28946344 ]
Lachman J, Hejtmankova A, Orsak M, Popov M, Martinek P: Tocotrienols and tocopherols in colored-grain wheat, tritordeum and barley. Food Chem. 2018 Feb 1;240:725-735. doi: 10.1016/j.foodchem.2017.07.123. Epub 2017 Jul 25. [PubMed:28946335 ]
Jiang J, Chen Z, Ban L, Wu Y, Huang J, Chu J, Fang S, Wang Z, Gao H, Wang X: P-HYDROXYPHENYLPYRUVATE DIOXYGENASE from Medicago sativa is involved in vitamin E biosynthesis and abscisic acid-mediated seed germination. Sci Rep. 2017 Jan 13;7:40625. doi: 10.1038/srep40625. [PubMed:28084442 ]
Ibrahim FM, Attia HN, Maklad YA, Ahmed KA, Ramadan MF: Biochemical characterization, anti-inflammatory properties and ulcerogenic traits of some cold-pressed oils in experimental animals. Pharm Biol. 2017 Dec;55(1):740-748. doi: 10.1080/13880209.2016.1275705. [PubMed:28056572 ]
Anunciacao PC, Cardoso LM, Gomes JVP, Della Lucia CM, Carvalho CWP, Galdeano MC, Queiroz VAV, Alfenas RCG, Martino HSD, Pinheiro-Sant'Ana HM: Comparing sorghum and wheat whole grain breakfast cereals: Sensorial acceptance and bioactive compound content. Food Chem. 2017 Apr 15;221:984-989. doi: 10.1016/j.foodchem.2016.11.065. Epub 2016 Nov 17. [PubMed:27979303 ]
da Silva BP, Anunciacao PC, Matyelka JCDS, Della Lucia CM, Martino HSD, Pinheiro-Sant'Ana HM: Chemical composition of Brazilian chia seeds grown in different places. Food Chem. 2017 Apr 15;221:1709-1716. doi: 10.1016/j.foodchem.2016.10.115. Epub 2016 Nov 2. [PubMed:27979151 ]
Qureshi AA, Khan DA, Silswal N, Saleem S, Qureshi N: Evaluation of Pharmacokinetics, and Bioavailability of Higher Doses of Tocotrienols in Healthy Fed Humans. J Clin Exp Cardiolog. 2016 Apr;7(4). doi: 10.4172/2155-9880.1000434. Epub 2016 Apr 28. [PubMed:27493840 ]
Ohnmacht, S., et al. (2008). Ohnmacht, S., et al, Magn. Reson. Chem. 46, 287 (2008). Mag. Reson. Chem..

Showing NP-Card for beta-tocotrienol (NP0037441)

MOL for NP0037441 (beta-tocotrienol)

3D MOL for NP0037441 (beta-tocotrienol)

3D SDF for NP0037441 (beta-tocotrienol)

3D-SDF for NP0037441 (beta-tocotrienol)

PDB for NP0037441 (beta-tocotrienol)

3D PDB for NP0037441 (beta-tocotrienol)

SMILES for NP0037441 (beta-tocotrienol)

INCHI for NP0037441 (beta-tocotrienol)

Structure for NP0037441 (beta-tocotrienol)

3D Structure for NP0037441 (beta-tocotrienol)