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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:08:30 UTC

Update Date

2021-09-14 14:57:38 UTC

HMDB ID

HMDB0012849

Secondary Accession Numbers

HMDB12849

Metabolite Identification

Common Name

7'-Carboxy-alpha-tocotrienol

Description

7'-Carboxy-alpha-tocotrienol is a dehydrogenation carboxylate product of 7'-hydroxy-a-tocotrienol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. Tocotrienols are members of the vitamin E family. An essential nutrient for the body, vitamin E is made up of four tocopherols (alpha, beta, gamma, delta) and four tocotrienols (alpha, beta, gamma, delta).Chemically, vitamin E is an antioxidant. One model for the function of vitamin E in the body is that it protects cell membranes, active enzyme sites, and DNA from free radical damage. Tocotrienols are natural compounds found in select vegetable oils, wheat germ, barley, saw palmetto, and certain types of nuts and grains. This variant of vitamin E only occur at very low levels in nature. While the majority of research on vitamin E has focused on alpha-tocopherol, studies into tocotrienols account for less than 1% of all research into vitamin E.

Structure

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

HMDB0012849
     RDKit          3D
7'-Carboxy-alpha-tocotrienol
 55 56  0  0  0  0  0  0  0  0999 V2000
    4.2764    1.4009    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811   -0.0484   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933   -0.6232    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423    0.1662    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786    0.2000   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365    1.0195    0.3431 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0245    2.4619    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360    0.4941    1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -0.7857    1.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498   -0.4915    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0288   -1.1927    0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1660   -2.2107    1.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0620   -0.9197   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2529   -1.5969   -0.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9577    0.0294   -1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1186    0.2720   -2.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    0.7228   -1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447    1.7478   -2.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195    0.4628   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316    1.1469   -0.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630   -0.8134   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4392   -0.7208    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6676   -1.4480    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6948   -1.5162    0.7960 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6672   -2.0810   -1.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    1.9922   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641    1.8302    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706    1.5100    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934   -1.6788   -0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    1.1751    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128   -0.3746    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960    0.5891   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870   -0.8279   -0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903    2.5328    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670    3.0856    0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    2.7557   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707    0.4207    2.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805    1.2549    2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234   -1.0038    2.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771   -1.5955    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7457   -3.0650    1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776   -1.7372    2.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270   -2.6356    2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4638   -2.3045    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7634   -0.6243   -2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6475    1.1854   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8140    0.4935   -3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1757    2.6718   -2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5676    2.0783   -2.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9998    1.4233   -3.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954   -0.4498   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227   -1.8898   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0550   -1.2358    1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7355    0.3235    0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8683   -1.5756   -2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 20  6  1  0
 19 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 25 55  1  0
M  END


  Mrv1652303102016462D          

 25 26  0  0  1  0            999 V2000
   12.0022  -11.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1772  -11.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7648  -10.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1772   -9.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7648   -9.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1772   -8.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9399   -9.1342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7648  -11.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1772  -12.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7648  -13.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1772  -14.1353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3523  -14.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1772  -14.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8918  -15.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6063  -14.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3208  -15.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3208  -16.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0347  -14.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7492  -15.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0347  -14.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7492  -13.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3208  -13.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3208  -12.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6063  -14.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8918  -13.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012849

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CCC(O)=O)=C/CC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O4/c1-13(8-9-18(22)23)7-6-11-21(5)12-10-17-16(4)19(24)14(2)15(3)20(17)25-21/h7,24H,6,8-12H2,1-5H3,(H,22,23)/b13-7+/t21-/m1/s1

> <INCHI_KEY>
UZOSSXSASNQFOI-FAKWYAOSSA-N

> <FORMULA>
C21H30O4

> <MOLECULAR_WEIGHT>
346.4605

> <EXACT_MASS>
346.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.602476446638136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4E)-7-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4-methylhept-4-enoic acid

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
5.5404458309999995

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.802140327039965

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.597145997895954

> <JCHEM_PKA_STRONGEST_BASIC>
-4.85266925033983

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
101.18629999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-7-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-yl]-4-methylhept-4-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012849
     RDKit          3D
7'-Carboxy-alpha-tocotrienol
 55 56  0  0  0  0  0  0  0  0999 V2000
    4.2764    1.4009    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811   -0.0484   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933   -0.6232    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423    0.1662    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786    0.2000   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365    1.0195    0.3431 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0245    2.4619    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360    0.4941    1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -0.7857    1.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498   -0.4915    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0288   -1.1927    0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1660   -2.2107    1.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0620   -0.9197   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2529   -1.5969   -0.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9577    0.0294   -1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1186    0.2720   -2.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    0.7228   -1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447    1.7478   -2.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195    0.4628   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316    1.1469   -0.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630   -0.8134   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4392   -0.7208    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6676   -1.4480    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6948   -1.5162    0.7960 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6672   -2.0810   -1.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    1.9922   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641    1.8302    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706    1.5100    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934   -1.6788   -0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    1.1751    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128   -0.3746    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960    0.5891   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870   -0.8279   -0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903    2.5328    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670    3.0856    0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    2.7557   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707    0.4207    2.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805    1.2549    2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234   -1.0038    2.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771   -1.5955    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7457   -3.0650    1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776   -1.7372    2.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270   -2.6356    2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4638   -2.3045    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7634   -0.6243   -2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6475    1.1854   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8140    0.4935   -3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1757    2.6718   -2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5676    2.0783   -2.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9998    1.4233   -3.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954   -0.4498   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227   -1.8898   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0550   -1.2358    1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7355    0.3235    0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8683   -1.5756   -2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 20  6  1  0
 19 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 25 55  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      22.404 -21.052   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.864 -21.052   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.094 -19.718   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.864 -18.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.094 -17.051   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      20.864 -15.717   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      18.554 -17.051   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      20.094 -22.386   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.864 -23.718   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.094 -25.052   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.864 -26.386   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.324 -26.386   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.864 -27.926   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.198 -28.696   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.532 -27.926   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.865 -28.696   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.865 -30.236   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.198 -27.926   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      27.532 -28.696   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      26.198 -26.386   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.532 -25.616   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.865 -25.616   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.865 -24.076   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.532 -26.386   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      22.198 -25.616   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    2    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   25                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   15   22   25                                                  
CONECT   25   11   24                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0012849
HETATM    1  C1  UNL     1       4.276   1.401   0.286  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.181  -0.048  -0.041  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.993  -0.623   0.152  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.842   0.166   0.669  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.679   0.200  -0.255  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.437   1.020   0.343  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.025   2.462   0.598  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.936   0.494   1.650  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.750  -0.786   1.478  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.850  -0.491   0.537  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.029  -1.193   0.661  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.166  -2.211   1.703  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.062  -0.920  -0.213  1.00  0.00           C  
HETATM   14  O1  UNL     1      -6.253  -1.597  -0.121  1.00  0.00           O  
HETATM   15  C14 UNL     1      -4.958   0.029  -1.206  1.00  0.00           C  
HETATM   16  C15 UNL     1      -6.119   0.272  -2.118  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.780   0.723  -1.323  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.645   1.748  -2.383  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.719   0.463  -0.448  1.00  0.00           C  
HETATM   20  O2  UNL     1      -1.532   1.147  -0.549  1.00  0.00           O  
HETATM   21  C19 UNL     1       5.363  -0.813  -0.561  1.00  0.00           C  
HETATM   22  C20 UNL     1       6.439  -0.721   0.499  1.00  0.00           C  
HETATM   23  C21 UNL     1       7.668  -1.448   0.090  1.00  0.00           C  
HETATM   24  O3  UNL     1       8.695  -1.516   0.796  1.00  0.00           O  
HETATM   25  O4  UNL     1       7.667  -2.081  -1.139  1.00  0.00           O  
HETATM   26  H1  UNL     1       3.523   1.992  -0.285  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.264   1.830   0.011  1.00  0.00           H  
HETATM   28  H3  UNL     1       4.171   1.510   1.372  1.00  0.00           H  
HETATM   29  H4  UNL     1       2.893  -1.679  -0.078  1.00  0.00           H  
HETATM   30  H5  UNL     1       2.112   1.175   0.974  1.00  0.00           H  
HETATM   31  H6  UNL     1       1.513  -0.375   1.600  1.00  0.00           H  
HETATM   32  H7  UNL     1       0.896   0.589  -1.259  1.00  0.00           H  
HETATM   33  H8  UNL     1       0.287  -0.828  -0.383  1.00  0.00           H  
HETATM   34  H9  UNL     1       0.590   2.533   1.545  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.867   3.086   0.647  1.00  0.00           H  
HETATM   36  H11 UNL     1       0.680   2.756  -0.226  1.00  0.00           H  
HETATM   37  H12 UNL     1      -0.171   0.421   2.419  1.00  0.00           H  
HETATM   38  H13 UNL     1      -1.680   1.255   2.028  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.123  -1.004   2.522  1.00  0.00           H  
HETATM   40  H15 UNL     1      -1.077  -1.595   1.131  1.00  0.00           H  
HETATM   41  H16 UNL     1      -4.746  -3.065   1.293  1.00  0.00           H  
HETATM   42  H17 UNL     1      -4.678  -1.737   2.586  1.00  0.00           H  
HETATM   43  H18 UNL     1      -3.227  -2.636   2.078  1.00  0.00           H  
HETATM   44  H19 UNL     1      -6.464  -2.305   0.550  1.00  0.00           H  
HETATM   45  H20 UNL     1      -6.763  -0.624  -2.090  1.00  0.00           H  
HETATM   46  H21 UNL     1      -6.648   1.185  -1.722  1.00  0.00           H  
HETATM   47  H22 UNL     1      -5.814   0.494  -3.147  1.00  0.00           H  
HETATM   48  H23 UNL     1      -4.176   2.672  -2.009  1.00  0.00           H  
HETATM   49  H24 UNL     1      -2.568   2.078  -2.465  1.00  0.00           H  
HETATM   50  H25 UNL     1      -4.000   1.423  -3.365  1.00  0.00           H  
HETATM   51  H26 UNL     1       5.695  -0.450  -1.537  1.00  0.00           H  
HETATM   52  H27 UNL     1       5.123  -1.890  -0.672  1.00  0.00           H  
HETATM   53  H28 UNL     1       6.055  -1.236   1.404  1.00  0.00           H  
HETATM   54  H29 UNL     1       6.735   0.324   0.691  1.00  0.00           H  
HETATM   55  H30 UNL     1       7.868  -1.576  -2.014  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3   21
CONECT    3    4   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7    8   20
CONECT    7   34   35   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   11   19
CONECT   11   12   13
CONECT   12   41   42   43
CONECT   13   14   15   15
CONECT   14   44
CONECT   15   16   17
CONECT   16   45   46   47
CONECT   17   18   19   19
CONECT   18   48   49   50
CONECT   19   20
CONECT   21   22   51   52
CONECT   22   23   53   54
CONECT   23   24   24   25
CONECT   25   55
END

HMDB0012849
     RDKit          3D
7'-Carboxy-alpha-tocotrienol
 55 56  0  0  0  0  0  0  0  0999 V2000
    4.2764    1.4009    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811   -0.0484   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933   -0.6232    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423    0.1662    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786    0.2000   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365    1.0195    0.3431 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0245    2.4619    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360    0.4941    1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -0.7857    1.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498   -0.4915    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0288   -1.1927    0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1660   -2.2107    1.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0620   -0.9197   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2529   -1.5969   -0.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9577    0.0294   -1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1186    0.2720   -2.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    0.7228   -1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447    1.7478   -2.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195    0.4628   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316    1.1469   -0.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630   -0.8134   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4392   -0.7208    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6676   -1.4480    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6948   -1.5162    0.7960 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6672   -2.0810   -1.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    1.9922   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641    1.8302    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706    1.5100    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934   -1.6788   -0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    1.1751    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128   -0.3746    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960    0.5891   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870   -0.8279   -0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903    2.5328    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670    3.0856    0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    2.7557   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707    0.4207    2.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805    1.2549    2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234   -1.0038    2.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771   -1.5955    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7457   -3.0650    1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776   -1.7372    2.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270   -2.6356    2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4638   -2.3045    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7634   -0.6243   -2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6475    1.1854   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8140    0.4935   -3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1757    2.6718   -2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5676    2.0783   -2.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9998    1.4233   -3.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954   -0.4498   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227   -1.8898   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0550   -1.2358    1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7355    0.3235    0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8683   -1.5756   -2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 20  6  1  0
 19 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 25 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7'-Carboxy-a-tocotrienol	Generator
7'-Carboxy-α-tocotrienol	Generator
alpha-CMHenHC	HMDB
(4E)-7-[(2R)-6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4-methylhept-4-enoate	Generator

Chemical Formula

C₂₁H₃₀O₄

Average Molecular Weight

346.4605

Monoisotopic Molecular Weight

346.214409448

IUPAC Name

(4E)-7-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4-methylhept-4-enoic acid

Traditional Name

(4E)-7-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-yl]-4-methylhept-4-enoic acid

CAS Registry Number

Not Available

SMILES

C\C(CCC(O)=O)=C/CC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C

InChI Identifier

InChI=1S/C21H30O4/c1-13(8-9-18(22)23)7-6-11-21(5)12-10-17-16(4)19(24)14(2)15(3)20(17)25-21/h7,24H,6,8-12H2,1-5H3,(H,22,23)/b13-7+/t21-/m1/s1

InChI Key

UZOSSXSASNQFOI-FAKWYAOSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

1-benzopyrans

Alternative Parents

Substituents

1-benzopyran
Medium-chain fatty acid
Alkyl aryl ether
Branched fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Unsaturated fatty acid
Fatty acyl
Fatty acid
Benzenoid
Monocarboxylic acid or derivatives
Oxacycle
Ether
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0012849)
Cell membrane (HMDB: HMDB0012849)

Source

Endogenous

Endogenous (HMDB: HMDB0012849)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.004 g/L	ALOGPS
logP	4.56	ALOGPS
logP	5.54	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.6	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	101.19 m³·mol⁻¹	ChemAxon
Polarizability	40.6 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	184.645	31661259
DarkChem	[M-H]-	179.913	31661259
DeepCCS	[M+H]+	190.255	30932474
DeepCCS	[M-H]-	187.864	30932474
DeepCCS	[M-2H]-	222.188	30932474
DeepCCS	[M+Na]+	197.416	30932474
AllCCS	[M+H]+	188.7	32859911
AllCCS	[M+H-H2O]+	185.8	32859911
AllCCS	[M+NH4]+	191.4	32859911
AllCCS	[M+Na]+	192.2	32859911
AllCCS	[M-H]-	191.3	32859911
AllCCS	[M+Na-2H]-	191.8	32859911
AllCCS	[M+HCOO]-	192.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.42 minutes	32390414
Predicted by Siyang on May 30, 2022	18.6376 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.76 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2580.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	414.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	225.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	216.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	220.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	962.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	916.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	81.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1639.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	582.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1722.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	608.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	437.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	279.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	345.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7'-Carboxy-alpha-tocotrienol	C\C(CCC(O)=O)=C/CC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C	4090.4	Standard polar	33892256
7'-Carboxy-alpha-tocotrienol	C\C(CCC(O)=O)=C/CC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C	2765.4	Standard non polar	33892256
7'-Carboxy-alpha-tocotrienol	C\C(CCC(O)=O)=C/CC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C	2899.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7'-Carboxy-alpha-tocotrienol,1TMS,isomer #1	C/C(=C\CC[C@]1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1)CCC(=O)O[Si](C)(C)C	2723.7	Semi standard non polar	33892256
7'-Carboxy-alpha-tocotrienol,1TMS,isomer #2	C/C(=C\CC[C@]1(C)CCC2=C(C)C(O[Si](C)(C)C)=C(C)C(C)=C2O1)CCC(=O)O	2797.0	Semi standard non polar	33892256
7'-Carboxy-alpha-tocotrienol,2TMS,isomer #1	C/C(=C\CC[C@]1(C)CCC2=C(C)C(O[Si](C)(C)C)=C(C)C(C)=C2O1)CCC(=O)O[Si](C)(C)C	2772.7	Semi standard non polar	33892256
7'-Carboxy-alpha-tocotrienol,1TBDMS,isomer #1	C/C(=C\CC[C@]1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1)CCC(=O)O[Si](C)(C)C(C)(C)C	2962.7	Semi standard non polar	33892256
7'-Carboxy-alpha-tocotrienol,1TBDMS,isomer #2	C/C(=C\CC[C@]1(C)CCC2=C(C)C(O[Si](C)(C)C(C)(C)C)=C(C)C(C)=C2O1)CCC(=O)O	3017.5	Semi standard non polar	33892256
7'-Carboxy-alpha-tocotrienol,2TBDMS,isomer #1	C/C(=C\CC[C@]1(C)CCC2=C(C)C(O[Si](C)(C)C(C)(C)C)=C(C)C(C)=C2O1)CCC(=O)O[Si](C)(C)C(C)(C)C	3220.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7'-Carboxy-alpha-tocotrienol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pj3-5496000000-185d772d98ea7c45a029	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7'-Carboxy-alpha-tocotrienol GC-MS (2 TMS) - 70eV, Positive	splash10-004i-6425900000-56cb6472446d7a5f54b3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7'-Carboxy-alpha-tocotrienol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-alpha-tocotrienol 10V, Positive-QTOF	splash10-004i-0419000000-d5e7b0fb8d34ed3bdda7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-alpha-tocotrienol 20V, Positive-QTOF	splash10-014i-0911000000-7e0202f6433f75d3b3fd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-alpha-tocotrienol 40V, Positive-QTOF	splash10-014i-3900000000-8682fadf533be8940884	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-alpha-tocotrienol 10V, Negative-QTOF	splash10-0002-0009000000-59415d219ec2eecf619b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-alpha-tocotrienol 20V, Negative-QTOF	splash10-0imj-1419000000-4596497a27fbfa492f0e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-alpha-tocotrienol 40V, Negative-QTOF	splash10-0a5a-4921000000-c19e057fff6eb5fa62b3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-alpha-tocotrienol 10V, Negative-QTOF	splash10-0f6t-0009000000-5b1ae1efb2050db1f95f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-alpha-tocotrienol 20V, Negative-QTOF	splash10-0007-1219000000-edb82ed79fddbdadf977	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-alpha-tocotrienol 40V, Negative-QTOF	splash10-0fe0-1790000000-ec454dffa7479359bdde	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-alpha-tocotrienol 10V, Positive-QTOF	splash10-002b-0098000000-f255d425cdbbf0727346	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-alpha-tocotrienol 20V, Positive-QTOF	splash10-05mk-1092000000-32f93aa98cc3606e29d4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-alpha-tocotrienol 40V, Positive-QTOF	splash10-0api-7950000000-e63cec11840306f7eb18	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029186

KNApSAcK ID

Not Available

Chemspider ID

30776656

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481530

PDB ID

Not Available

ChEBI ID

174684

Food Biomarker Ontology

Not Available

VMH ID

CE5849

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 7'-Carboxy-alpha-tocotrienol (HMDB0012849)

MOL for HMDB0012849 (7'-Carboxy-alpha-tocotrienol)

3D MOL for HMDB0012849 (7'-Carboxy-alpha-tocotrienol)

3D SDF for HMDB0012849 (7'-Carboxy-alpha-tocotrienol)

3D-SDF for HMDB0012849 (7'-Carboxy-alpha-tocotrienol)

PDB for HMDB0012849 (7'-Carboxy-alpha-tocotrienol)

3D PDB for HMDB0012849 (7'-Carboxy-alpha-tocotrienol)

SMILES for HMDB0012849 (7'-Carboxy-alpha-tocotrienol)

INCHI for HMDB0012849 (7'-Carboxy-alpha-tocotrienol)

Structure for HMDB0012849 (7'-Carboxy-alpha-tocotrienol)

3D Structure for HMDB0012849 (7'-Carboxy-alpha-tocotrienol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra