MiMeDB: Showing metabocard for alpha-Tocotrienol (MMDBc0000255)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-10-27 23:41:31 UTC

Update Date

2022-08-31 00:16:11 UTC

Metabolite ID

MMDBc0000255

Metabolite Identification

Common Name

alpha-Tocotrienol

Description

alpha-Tocotrienol (CAS: 1721-51-3), also known as 5,7,8-trimethyltocotrienol, 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. They differ from tocopherols that contain a saturated trimethyltridecyl chain. Thus, alpha-tocotrienol is considered to be a quinone lipid molecule. alpha-Tocotrienol is found in the blood plasma and all lipoprotein subfractions. Compared to tocopherols, alpha-tocotrienols are poorly studied. Its presence in the blood plasma at nanomolar concentrations is thought to help to prevent stroke-related neurodegeneration (PMID: 16771695 ). alpha-Tocotrienol has been found to have vitamin E activity.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309042000322D          

 31 32  0  0  0  0            999 V2000
 9967.2629 9973.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9970.1120 9973.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9970.8260 9972.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9971.5397 9973.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9972.2536 9972.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9972.9671 9973.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9973.6804 9972.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9974.3960 9973.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9975.1093 9972.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9975.8249 9973.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9976.5383 9972.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.2517 9973.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.9672 9972.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.6806 9973.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.9672 9971.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9975.1093 9971.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9972.2536 9971.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9965.8354 9973.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9965.8354 9971.3904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9967.2629 9970.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9967.2623 9973.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9966.5497 9972.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9966.5497 9971.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9967.2622 9971.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9968.6865 9973.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9967.9740 9972.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9967.9740 9971.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9968.6865 9971.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9969.3991 9971.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9969.3991 9972.6299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9969.3965 9973.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
  1 21  1  0  0  0  0
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 23 19  1  0  0  0  0
 22 18  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 30  2  1  0  0  0  0
 26 21  2  0  0  0  0
 24 27  2  0  0  0  0
 30 31  1  1  0  0  0
M  END

HMDB0006327
     RDKit          3D
alpha-Tocotrienol
 75 76  0  0  0  0  0  0  0  0999 V2000
   10.8286    0.6017    1.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3616    0.4792    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4753    1.5545    1.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8318   -0.5730    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3669   -0.6519    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1093   -0.7131   -1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6623   -0.7936   -1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2467   -0.8609   -2.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7814   -0.8025   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444   -0.8845   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384    0.3281   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2336   -0.2032   -0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7632   -0.9530   -2.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0949    0.5591   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4423    0.5913   -0.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6349    1.2641    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5949    2.0665    1.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2775    1.1968    1.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8202    1.9690    2.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3942    0.4411    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0264    0.3711    0.8883 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0318    1.3784    2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3473    0.8531    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9229    2.0121    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5012   -0.0465   -2.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1243   -0.7865   -3.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7246   -1.8035   -3.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867   -0.7527    0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305   -1.7772   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959   -1.0753   -1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    0.3731    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    1.2445   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924   -0.5353   -2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643    1.2811   -2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    0.0868   -2.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8169   -2.9167    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4373   -2.1813    1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9062   -1.4593   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965    0.2962   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7850   -1.3301   -1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1386   -1.8722   -2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0781    1.1544    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  2  4  2  3
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 29 75  1  0
M  END


  Mrv1652309042000322D          

 31 32  0  0  0  0            999 V2000
 9967.2629 9973.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9970.1120 9973.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9970.8260 9972.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9971.5397 9973.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9972.2536 9972.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9972.9671 9973.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9973.6804 9972.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9974.3960 9973.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9975.1093 9972.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9975.8249 9973.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9976.5383 9972.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.2517 9973.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.9672 9972.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.6806 9973.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.9672 9971.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9975.1093 9971.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9972.2536 9971.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9965.8354 9973.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9965.8354 9971.3904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9967.2629 9970.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9967.2623 9973.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9966.5497 9972.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9966.5497 9971.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9967.2622 9971.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9968.6865 9973.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 9967.9740 9971.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9969.3991 9971.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9969.3991 9972.6299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9969.3965 9973.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 17  1  0  0  0  0
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 30 31  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000255

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1

> <INCHI_KEY>
RZFHLOLGZPDCHJ-XZXLULOTSA-N

> <FORMULA>
C29H44O2

> <MOLECULAR_WEIGHT>
424.6585

> <EXACT_MASS>
424.334130652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.56458237473934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol

> <ALOGPS_LOGP>
7.70

> <JCHEM_LOGP>
9.290978816

> <ALOGPS_LOGS>
-6.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.802140056151512

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852669250142677

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
137.92409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α tocotrienol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0006327
     RDKit          3D
alpha-Tocotrienol
 75 76  0  0  0  0  0  0  0  0999 V2000
   10.8286    0.6017    1.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3616    0.4792    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4753    1.5545    1.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8318   -0.5730    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3669   -0.6519    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1093   -0.7131   -1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6623   -0.7936   -1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2467   -0.8609   -2.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7814   -0.8025   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444   -0.8845   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384    0.3281   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    0.3541   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    0.3393   -1.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2657    0.3895    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1780    0.4159    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011   -0.7791    0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3595   -0.7775    0.3751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9726   -2.0096    1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661   -0.7514   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0143   -1.0920   -1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8976   -0.2480   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2336   -0.2032   -0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7632   -0.9530   -2.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0949    0.5591   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4423    0.5913   -0.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6349    1.2641    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5949    2.0665    1.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2775    1.1968    1.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8202    1.9690    2.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3942    0.4411    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0264    0.3711    0.8883 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0318    1.3784    2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3473    0.8531    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2306   -0.3536    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7447    1.1410    2.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9229    2.0121    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0789    2.3180    2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4790   -1.3640    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988    0.2446    0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9368   -1.5448    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5276    0.2426   -1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6451   -1.5760   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012   -0.0465   -2.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1243   -0.7865   -3.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7246   -1.8035   -3.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867   -0.7527    0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305   -1.7772   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959   -1.0753   -1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    0.3731    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    1.2445   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924   -0.5353   -2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643    1.2811   -2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    0.0868   -2.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843    0.3996    1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3431    0.4410   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401    1.3251    0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618   -1.6767    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068   -0.8966    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8169   -2.9167    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0400   -1.8586    1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4373   -2.1813    1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9062   -1.4593   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965    0.2962   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2718   -1.0125   -2.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1471   -2.1699   -1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7850   -1.3301   -1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7871   -0.3518   -2.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1386   -1.8722   -2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0781    1.1544    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1798    2.7008    1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3381    1.4582    2.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0955    2.7748    2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9049    3.0611    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7852    1.6489    2.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4419    1.6984    3.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 17 16  1  6
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 17  1  0
 30 21  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 25 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0    8605.5578617.895   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8610.8768616.355   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8612.2098615.582   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8613.5418616.355   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8614.8738615.582   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8616.2058616.355   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8617.5378615.582   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8618.8728616.355   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8620.2048615.582   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8621.5408616.355   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8622.8728615.582   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8624.2038616.355   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8625.5398615.582   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8626.8708616.355   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8625.5398614.045   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8620.2048614.045   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8614.8738614.045   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8602.8938616.355   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0    8602.8938613.262   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0    8605.5578611.719   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8605.5568616.344   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8604.2268615.575   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8604.2268614.040   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8605.5568613.272   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0    8608.2158616.344   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0    8606.8858615.576   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8606.8858614.040   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8608.2158613.272   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8609.5458614.040   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8609.5458615.576   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8609.5408617.112   0.000  0.00  0.00           C+0
CONECT    1   21                                                            
CONECT    2    3   30                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    9                                                            
CONECT   17    5                                                            
CONECT   18   22                                                            
CONECT   19   23                                                            
CONECT   20   24                                                            
CONECT   21   22    1   26                                                  
CONECT   22   21   23   18                                                  
CONECT   23   22   24   19                                                  
CONECT   24   23   20   27                                                  
CONECT   25   26   30                                                       
CONECT   26   27   25   21                                                  
CONECT   27   26   28   24                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25    2   31                                             
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0006327
HETATM    1  C1  UNL     1      10.829   0.602   1.494  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.362   0.479   1.290  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.475   1.555   1.793  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.832  -0.573   0.667  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.367  -0.652   0.487  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.109  -0.713  -1.008  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.662  -0.794  -1.334  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.247  -0.861  -2.740  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.781  -0.803  -0.343  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.344  -0.885  -0.728  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.638   0.328  -0.210  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.202   0.354  -0.534  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.793   0.339  -1.974  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.266   0.390   0.407  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.178   0.416   0.093  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.901  -0.779   0.677  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.359  -0.777   0.375  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.973  -2.010   1.004  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.566  -0.751  -1.126  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.014  -1.092  -1.389  1.00  0.00           C  
HETATM   21  C21 UNL     1      -5.898  -0.248  -0.533  1.00  0.00           C  
HETATM   22  C22 UNL     1      -7.234  -0.203  -0.892  1.00  0.00           C  
HETATM   23  C23 UNL     1      -7.763  -0.953  -2.067  1.00  0.00           C  
HETATM   24  C24 UNL     1      -8.095   0.559  -0.139  1.00  0.00           C  
HETATM   25  O1  UNL     1      -9.442   0.591  -0.519  1.00  0.00           O  
HETATM   26  C25 UNL     1      -7.635   1.264   0.954  1.00  0.00           C  
HETATM   27  C26 UNL     1      -8.595   2.066   1.731  1.00  0.00           C  
HETATM   28  C27 UNL     1      -6.277   1.197   1.291  1.00  0.00           C  
HETATM   29  C28 UNL     1      -5.820   1.969   2.473  1.00  0.00           C  
HETATM   30  C29 UNL     1      -5.394   0.441   0.552  1.00  0.00           C  
HETATM   31  O2  UNL     1      -4.026   0.371   0.888  1.00  0.00           O  
HETATM   32  H1  UNL     1      11.032   1.378   2.252  1.00  0.00           H  
HETATM   33  H2  UNL     1      11.347   0.853   0.552  1.00  0.00           H  
HETATM   34  H3  UNL     1      11.231  -0.354   1.920  1.00  0.00           H  
HETATM   35  H4  UNL     1       7.745   1.141   2.549  1.00  0.00           H  
HETATM   36  H5  UNL     1       7.923   2.012   0.934  1.00  0.00           H  
HETATM   37  H6  UNL     1       9.079   2.318   2.296  1.00  0.00           H  
HETATM   38  H7  UNL     1       9.479  -1.364   0.296  1.00  0.00           H  
HETATM   39  H8  UNL     1       6.899   0.245   0.924  1.00  0.00           H  
HETATM   40  H9  UNL     1       6.937  -1.545   0.990  1.00  0.00           H  
HETATM   41  H10 UNL     1       7.528   0.243  -1.426  1.00  0.00           H  
HETATM   42  H11 UNL     1       7.645  -1.576  -1.452  1.00  0.00           H  
HETATM   43  H12 UNL     1       4.501  -0.046  -2.971  1.00  0.00           H  
HETATM   44  H13 UNL     1       6.124  -0.786  -3.412  1.00  0.00           H  
HETATM   45  H14 UNL     1       4.725  -1.804  -3.002  1.00  0.00           H  
HETATM   46  H15 UNL     1       5.087  -0.753   0.695  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.931  -1.777  -0.179  1.00  0.00           H  
HETATM   48  H17 UNL     1       3.196  -1.075  -1.789  1.00  0.00           H  
HETATM   49  H18 UNL     1       2.744   0.373   0.892  1.00  0.00           H  
HETATM   50  H19 UNL     1       3.123   1.244  -0.612  1.00  0.00           H  
HETATM   51  H20 UNL     1       0.092  -0.535  -2.070  1.00  0.00           H  
HETATM   52  H21 UNL     1       0.364   1.281  -2.311  1.00  0.00           H  
HETATM   53  H22 UNL     1       1.651   0.087  -2.631  1.00  0.00           H  
HETATM   54  H23 UNL     1       0.584   0.400   1.459  1.00  0.00           H  
HETATM   55  H24 UNL     1      -1.343   0.441  -1.003  1.00  0.00           H  
HETATM   56  H25 UNL     1      -1.640   1.325   0.531  1.00  0.00           H  
HETATM   57  H26 UNL     1      -1.462  -1.677   0.183  1.00  0.00           H  
HETATM   58  H27 UNL     1      -1.707  -0.897   1.754  1.00  0.00           H  
HETATM   59  H28 UNL     1      -3.817  -2.917   0.386  1.00  0.00           H  
HETATM   60  H29 UNL     1      -5.040  -1.859   1.273  1.00  0.00           H  
HETATM   61  H30 UNL     1      -3.437  -2.181   1.960  1.00  0.00           H  
HETATM   62  H31 UNL     1      -2.906  -1.459  -1.641  1.00  0.00           H  
HETATM   63  H32 UNL     1      -3.397   0.296  -1.471  1.00  0.00           H  
HETATM   64  H33 UNL     1      -5.272  -1.012  -2.466  1.00  0.00           H  
HETATM   65  H34 UNL     1      -5.147  -2.170  -1.124  1.00  0.00           H  
HETATM   66  H35 UNL     1      -8.785  -1.330  -1.853  1.00  0.00           H  
HETATM   67  H36 UNL     1      -7.787  -0.352  -2.977  1.00  0.00           H  
HETATM   68  H37 UNL     1      -7.139  -1.872  -2.250  1.00  0.00           H  
HETATM   69  H38 UNL     1     -10.078   1.154   0.038  1.00  0.00           H  
HETATM   70  H39 UNL     1      -9.180   2.701   1.026  1.00  0.00           H  
HETATM   71  H40 UNL     1      -9.338   1.458   2.286  1.00  0.00           H  
HETATM   72  H41 UNL     1      -8.095   2.775   2.429  1.00  0.00           H  
HETATM   73  H42 UNL     1      -5.905   3.061   2.321  1.00  0.00           H  
HETATM   74  H43 UNL     1      -4.785   1.649   2.701  1.00  0.00           H  
HETATM   75  H44 UNL     1      -6.442   1.698   3.352  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4    4
CONECT    3   35   36   37
CONECT    4    5   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8    9    9
CONECT    8   43   44   45
CONECT    9   10   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   14   14
CONECT   13   51   52   53
CONECT   14   15   54
CONECT   15   16   55   56
CONECT   16   17   57   58
CONECT   17   18   19   31
CONECT   18   59   60   61
CONECT   19   20   62   63
CONECT   20   21   64   65
CONECT   21   22   22   30
CONECT   22   23   24
CONECT   23   66   67   68
CONECT   24   25   26   26
CONECT   25   69
CONECT   26   27   28
CONECT   27   70   71   72
CONECT   28   29   30   30
CONECT   29   73   74   75
CONECT   30   31
END

HMDB0006327
     RDKit          3D
alpha-Tocotrienol
 75 76  0  0  0  0  0  0  0  0999 V2000
   10.8286    0.6017    1.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3616    0.4792    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4753    1.5545    1.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8318   -0.5730    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3669   -0.6519    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1093   -0.7131   -1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6623   -0.7936   -1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2467   -0.8609   -2.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7814   -0.8025   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444   -0.8845   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384    0.3281   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    0.3541   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    0.3393   -1.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2657    0.3895    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1780    0.4159    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011   -0.7791    0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3595   -0.7775    0.3751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9726   -2.0096    1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661   -0.7514   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0143   -1.0920   -1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8976   -0.2480   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2336   -0.2032   -0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7632   -0.9530   -2.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0949    0.5591   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4423    0.5913   -0.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6349    1.2641    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5949    2.0665    1.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2775    1.1968    1.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8202    1.9690    2.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3942    0.4411    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0264    0.3711    0.8883 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0318    1.3784    2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3473    0.8531    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2306   -0.3536    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7447    1.1410    2.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9229    2.0121    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0789    2.3180    2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4790   -1.3640    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988    0.2446    0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9368   -1.5448    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5276    0.2426   -1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6451   -1.5760   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012   -0.0465   -2.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1243   -0.7865   -3.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7246   -1.8035   -3.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867   -0.7527    0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305   -1.7772   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959   -1.0753   -1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    0.3731    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    1.2445   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924   -0.5353   -2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643    1.2811   -2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    0.0868   -2.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843    0.3996    1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3431    0.4410   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401    1.3251    0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618   -1.6767    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068   -0.8966    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8169   -2.9167    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0400   -1.8586    1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4373   -2.1813    1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9062   -1.4593   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965    0.2962   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2718   -1.0125   -2.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1471   -2.1699   -1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7850   -1.3301   -1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7871   -0.3518   -2.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1386   -1.8722   -2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0781    1.1544    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1798    2.7008    1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3381    1.4582    2.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0955    2.7748    2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9049    3.0611    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7852    1.6489    2.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4419    1.6984    3.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 17 16  1  6
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 17  1  0
 30 21  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 25 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END

Synonyms

Value	Source
(2R)-2,5,7,8-Tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol	ChEBI
zeta1-Tocopherol	ChEBI
Ζ1-tocopherol	Generator
a-Tocotrienol	Generator
Α-tocotrienol	Generator
(2R,3'e,7'e)-alpha-Tocotrienol	HMDB
(R)-alpha-Tocotrienol	HMDB
Tocotrienol, alpha	HMDB
(2R,3'e,7'e)-Α-tocotrienol	HMDB
(2R,3’E,7’e)-α-tocotrienol	HMDB
(R)-Α-tocotrienol	HMDB
5,7,8-Trimethyltocotrienol	HMDB
alpha-Tocotrienol	HMDB

Molecular Formula

C₂₉H₄₄O₂

Average Mass

424.6585

Monoisotopic Mass

424.334130652

IUPAC Name

(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol

Traditional Name

α tocotrienol

CAS Registry Number

58864-81-6

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1

InChI Identifier

InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1

InChI Key

RZFHLOLGZPDCHJ-XZXLULOTSA-N

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

Substituents

Tocotrienol
Diterpenoid
1-benzopyran
Benzopyran
Chromane
Alkyl aryl ether
Benzenoid
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tocotrienol (CHEBI:33270 )
vitamin E (CHEBI:33270 )
vitamin E (C14153 )
Vitamin E (LMPR02020054 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00027 g/L	ALOGPS
logP	7.7	ALOGPS
logP	9.29	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	10.8	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	137.92 m³·mol⁻¹	ChemAxon
Polarizability	54.56 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-4494300000-fa600d27bfadf9333e8c	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-053r-5433900000-93585710604da7b48af4	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-01r2-9800300000-d4d5035c7c70dc5d3917	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0943800000-8c0624844c5b25ade788	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0910000000-ea722b3b06305a4d0c1d	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-2920000000-8541d4f689f1b7b7375d	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-a7c5f24f31abf7cac8fc	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0229-0731900000-78aff556476fa975cfde	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08gj-0921200000-530dfe74d6457c43c454	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00or-6279700000-fbe5f6cab6018eff20d3	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-6198100000-b37bca2605f0f838e211	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9440000000-b860a3b18a066d1b0db6	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-306532243e42ab86a18e	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0422900000-abbe3bd275000d3b06e5	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052r-3965100000-d69aac770a2bbd897e26	2021-09-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0000364	alpha-Tocotrienol	alpha-Tocotrienol	Not Available	Alpha-Tocotrienol (Vit. E) Transport	VMH	30371894
MMDBr0004385	Ascorbic acid	alpha-Tocotrienol	Not Available	RE2897C	VMH	11160563
MMDBr0004825	alpha-Tocotrienol	13'-Hydroxy-alpha-tocotrienol	Not Available	Leukotriene-B4 20-Monooxygenase	VMH	10191290 11997390 12368403
MMDBr0004826	alpha-Tocotrienol	13'-Hydroxy-alpha-tocotrienol	Cytochrome p450, family 4, subfamily f, polypeptide 2	Leukotriene-B4 20-Monooxygenase	VMH	10191290 11997390 12368403
MMDBr0010338	alpha-Tocotrienol	alpha-Tocotrienol	Not Available	HMR_6425	VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	1	Human ; Human feces	Indirect association between microbiota composition and metabolites measured in host biospecimen
Bacteria	Bacteroidetes	1	Human feces; Human stool	Indirect association between microbiota composition and metabolites measured in host biospecimen

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified							HMDB
Human Blood	Detected and Quantified	4.23	0.7	uM	Adult (>18 years old)	Both	Normal	HMDB	12739983
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	27543620
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	29808030

External Links

HMDB ID

HMDB0006327

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

METLIN ID

Not Available

PubChem Compound

5282347

PDB ID

Not Available

ChEBI ID

33270

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Khosla P, Patel V, Whinter JM, Khanna S, Rakhkovskaya M, Roy S, Sen CK: Postprandial levels of the natural vitamin E tocotrienol in human circulation. Antioxid Redox Signal. 2006 May-Jun;8(5-6):1059-68. doi: 10.1089/ars.2006.8.1059. [PubMed:16771695 ]

Showing metabocard for alpha-Tocotrienol (MMDBc0000255)

MOL for #<Metabolite:0x000055d24ae50868>

3D MOL for #<Metabolite:0x000055d24ae50868>

3D SDF for #<Metabolite:0x000055d24ae50868>

3D-SDF for #<Metabolite:0x000055d24ae50868>

PDB for #<Metabolite:0x000055d24ae50868>

3D PDB for #<Metabolite:0x000055d24ae50868>

SMILES for #<Metabolite:0x000055d24ae50868>

INCHI for #<Metabolite:0x000055d24ae50868>

Structure for #<Metabolite:0x000055d24ae50868>

3D Structure for #<Metabolite:0x000055d24ae50868>