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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:08:33 UTC

Update Date

2021-09-14 14:57:38 UTC

HMDB ID

HMDB0012851

Secondary Accession Numbers

HMDB12851

Metabolite Identification

Common Name

7'-Carboxy-gamma-tocotrienol

Description

7'-carboxy-r-tocotrienol is a dehydrogenation carboxylate product of 7'-hydroxy-r-tocotrienol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. Gamma-tocotrienol targets cancer cells by inhibiting Id1, a key cancer-promoting protein. Gamma-tocotrienol was shown to trigger cell apoptosis and well as anti-proliferation of cancer cells. This mechanism was also observed in separate prostate cancer and melanoma cell line studies.

Structure

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

HMDB0012851
     RDKit          3D
7'-Carboxy-gamma-tocotrienol
 52 53  0  0  0  0  0  0  0  0999 V2000
    3.0547   -1.5417    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912   -0.3590   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    0.7605   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8221    1.0767   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918    0.1589   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368    0.7183   -0.6718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8814    0.9208   -2.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683    1.9619    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738    2.4112    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279    1.2866    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4353    1.5689    0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3527    0.5429    1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6523    0.8676    1.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0144   -0.7623    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0284   -1.8347    0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7242   -1.0458    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -2.4483    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945   -0.0206    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998   -0.3022   -0.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3053   -0.3958   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660   -0.6342    0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531   -0.6848    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8861   -1.7123    0.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9832    0.3747    1.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662   -1.4334    0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474   -2.1419   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332   -2.2754    0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270    1.5910   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370    2.1507   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054    1.2061   -2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611   -0.8359   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068    0.1947    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9729    0.7717   -2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6405    1.9796   -2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697    0.2115   -2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135    1.7595    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    2.7959   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1630    3.0215    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4609    3.0737   -0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7283    2.5844    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3518    0.1301    1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6658   -2.7897    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9587   -1.5848    0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2791   -2.0594    1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892   -3.1041    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8288   -2.8263   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393   -2.4915   -0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    0.5391   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6483   -1.1904   -1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3964   -1.5429    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4295    0.2671    1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350    1.0918    0.9352 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
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 19  6  1  0
 18 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 24 52  1  0
M  END

            
  Mrv1652303102016462D          

 24 25  0  0  0  0            999 V2000
 9984.9062 9989.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.4770 9988.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.4770 9986.8829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9987.7587 9988.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.4727 9988.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.1885 9988.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.9019 9988.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.6176 9988.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.3312 9988.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.0469 9988.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.7625 9988.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.0469 9989.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9989.9019 9987.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.0441 9988.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.9062 9988.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.1917 9988.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.1916 9987.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.9061 9986.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.3321 9988.5371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.6176 9988.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.6176 9987.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.3321 9986.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.0465 9987.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.0465 9988.1245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  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
 10 12  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
  1 15  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 24 14  1  1  0  0  0
 24  4  1  0  0  0  0
 20 15  2  0  0  0  0
 18 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012851

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-13(7-8-18(22)23)6-5-10-20(4)11-9-16-12-17(21)14(2)15(3)19(16)24-20/h6,12,21H,5,7-11H2,1-4H3,(H,22,23)/b13-6+/t20-/m1/s1

> <INCHI_KEY>
NECINJBBPZOJSN-QARGNGGGSA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.4339

> <EXACT_MASS>
332.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.52812278442501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
5.027024441666666

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.470422892163715

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.594557298322892

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852470626854132

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
96.14509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.00e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012851
     RDKit          3D
7'-Carboxy-gamma-tocotrienol
 52 53  0  0  0  0  0  0  0  0999 V2000
    3.0547   -1.5417    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912   -0.3590   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    0.7605   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8221    1.0767   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918    0.1589   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368    0.7183   -0.6718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8814    0.9208   -2.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683    1.9619    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738    2.4112    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279    1.2866    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4353    1.5689    0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3527    0.5429    1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6523    0.8676    1.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0144   -0.7623    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0284   -1.8347    0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7242   -1.0458    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -2.4483    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945   -0.0206    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998   -0.3022   -0.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3053   -0.3958   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660   -0.6342    0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531   -0.6848    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8861   -1.7123    0.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9832    0.3747    1.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662   -1.4334    0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474   -2.1419   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332   -2.2754    0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270    1.5910   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370    2.1507   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054    1.2061   -2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611   -0.8359   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068    0.1947    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9729    0.7717   -2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6405    1.9796   -2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697    0.2115   -2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135    1.7595    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    2.7959   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1630    3.0215    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4609    3.0737   -0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7283    2.5844    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3518    0.1301    1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6658   -2.7897    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9587   -1.5848    0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2791   -2.0594    1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892   -3.1041    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8288   -2.8263   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393   -2.4915   -0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    0.5391   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6483   -1.1904   -1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3964   -1.5429    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4295    0.2671    1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350    1.0918    0.9352 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
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 19  6  1  0
 18 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 24 52  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0    8638.4928646.822   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8635.8248645.274   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8635.8248642.181   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8643.8168645.274   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8645.1498644.504   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8646.4858645.274   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8647.8178644.504   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8649.1538645.274   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8650.4858644.504   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8651.8218645.274   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8653.1578644.504   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8651.8218646.814   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8647.8178642.965   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8642.4828646.048   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8638.4928645.269   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8637.1588644.499   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8637.1588642.959   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8638.4918642.189   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0    8641.1538645.269   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0    8639.8208644.499   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8639.8208642.959   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8641.1538642.189   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8642.4878642.959   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8642.4878644.499   0.000  0.00  0.00           C+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4    5   24                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    7                                                            
CONECT   14   24                                                            
CONECT   15   16    1   20                                                  
CONECT   16   15   17    2                                                  
CONECT   17   16   18    3                                                  
CONECT   18   17   21                                                       
CONECT   19   20   24                                                       
CONECT   20   21   19   15                                                  
CONECT   21   20   22   18                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   14    4                                             
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0012851
HETATM    1  C1  UNL     1       3.055  -1.542   0.020  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.791  -0.359  -0.425  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.230   0.760  -0.824  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.822   1.077  -0.912  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.792   0.159  -0.407  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.637   0.718  -0.672  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.881   0.921  -2.128  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.768   1.962   0.164  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.174   2.411   0.387  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.128   1.287   0.509  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.435   1.569   0.928  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.353   0.543   1.052  1.00  0.00           C  
HETATM   13  O1  UNL     1      -6.652   0.868   1.474  1.00  0.00           O  
HETATM   14  C13 UNL     1      -5.014  -0.762   0.774  1.00  0.00           C  
HETATM   15  C14 UNL     1      -6.028  -1.835   0.920  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.724  -1.046   0.360  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.332  -2.448   0.054  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.794  -0.021   0.232  1.00  0.00           C  
HETATM   19  O2  UNL     1      -1.500  -0.302  -0.184  1.00  0.00           O  
HETATM   20  C18 UNL     1       5.305  -0.396  -0.448  1.00  0.00           C  
HETATM   21  C19 UNL     1       5.766  -0.634   0.958  1.00  0.00           C  
HETATM   22  C20 UNL     1       7.253  -0.685   1.053  1.00  0.00           C  
HETATM   23  O3  UNL     1       7.886  -1.712   0.671  1.00  0.00           O  
HETATM   24  O4  UNL     1       7.983   0.375   1.555  1.00  0.00           O  
HETATM   25  H1  UNL     1       2.366  -1.433   0.850  1.00  0.00           H  
HETATM   26  H2  UNL     1       2.647  -2.142  -0.855  1.00  0.00           H  
HETATM   27  H3  UNL     1       3.833  -2.275   0.421  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.927   1.591  -1.143  1.00  0.00           H  
HETATM   29  H5  UNL     1       1.637   2.151  -0.546  1.00  0.00           H  
HETATM   30  H6  UNL     1       1.605   1.206  -2.031  1.00  0.00           H  
HETATM   31  H7  UNL     1       0.761  -0.836  -0.819  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.807   0.195   0.732  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.973   0.772  -2.335  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.640   1.980  -2.366  1.00  0.00           H  
HETATM   35  H11 UNL     1      -0.270   0.212  -2.734  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.213   1.759   1.125  1.00  0.00           H  
HETATM   37  H13 UNL     1      -0.234   2.796  -0.347  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.163   3.021   1.336  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.461   3.074  -0.477  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.728   2.584   1.153  1.00  0.00           H  
HETATM   41  H17 UNL     1      -7.352   0.130   1.578  1.00  0.00           H  
HETATM   42  H18 UNL     1      -5.666  -2.790   0.452  1.00  0.00           H  
HETATM   43  H19 UNL     1      -6.959  -1.585   0.368  1.00  0.00           H  
HETATM   44  H20 UNL     1      -6.279  -2.059   1.973  1.00  0.00           H  
HETATM   45  H21 UNL     1      -3.589  -3.104   0.913  1.00  0.00           H  
HETATM   46  H22 UNL     1      -3.829  -2.826  -0.866  1.00  0.00           H  
HETATM   47  H23 UNL     1      -2.239  -2.492  -0.135  1.00  0.00           H  
HETATM   48  H24 UNL     1       5.741   0.539  -0.800  1.00  0.00           H  
HETATM   49  H25 UNL     1       5.648  -1.190  -1.151  1.00  0.00           H  
HETATM   50  H26 UNL     1       5.396  -1.543   1.437  1.00  0.00           H  
HETATM   51  H27 UNL     1       5.430   0.267   1.551  1.00  0.00           H  
HETATM   52  H28 UNL     1       8.335   1.092   0.935  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3   20
CONECT    3    4   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7    8   19
CONECT    7   33   34   35
CONECT    8    9   36   37
CONECT    9   10   38   39
CONECT   10   11   11   18
CONECT   11   12   40
CONECT   12   13   14   14
CONECT   13   41
CONECT   14   15   16
CONECT   15   42   43   44
CONECT   16   17   18   18
CONECT   17   45   46   47
CONECT   18   19
CONECT   20   21   48   49
CONECT   21   22   50   51
CONECT   22   23   23   24
CONECT   24   52
END

HMDB0012851
     RDKit          3D
7'-Carboxy-gamma-tocotrienol
 52 53  0  0  0  0  0  0  0  0999 V2000
    3.0547   -1.5417    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912   -0.3590   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    0.7605   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8221    1.0767   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918    0.1589   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368    0.7183   -0.6718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8814    0.9208   -2.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683    1.9619    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738    2.4112    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279    1.2866    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4353    1.5689    0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3527    0.5429    1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6523    0.8676    1.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0144   -0.7623    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0284   -1.8347    0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7242   -1.0458    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -2.4483    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945   -0.0206    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998   -0.3022   -0.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3053   -0.3958   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660   -0.6342    0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531   -0.6848    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8861   -1.7123    0.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9832    0.3747    1.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662   -1.4334    0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474   -2.1419   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332   -2.2754    0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270    1.5910   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370    2.1507   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054    1.2061   -2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611   -0.8359   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068    0.1947    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9729    0.7717   -2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6405    1.9796   -2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697    0.2115   -2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135    1.7595    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    2.7959   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1630    3.0215    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4609    3.0737   -0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7283    2.5844    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3518    0.1301    1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6658   -2.7897    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9587   -1.5848    0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2791   -2.0594    1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892   -3.1041    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8288   -2.8263   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393   -2.4915   -0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    0.5391   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6483   -1.1904   -1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3964   -1.5429    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4295    0.2671    1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350    1.0918    0.9352 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
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 19  6  1  0
 18 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 24 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7'-Carboxy-g-tocotrienol	Generator
7'-Carboxy-γ-tocotrienol	Generator
gamma-CMHenHC	HMDB
γ-CMHenHC	HMDB
γ-Carboxymethylhexenyl hydroxychroman	HMDB
γ-Carboxymethylhexenylhydroxychroman	HMDB
gamma-Carboxymethylhexenyl hydroxychroman	HMDB
gamma-Carboxymethylhexenylhydroxychroman	HMDB
(4E)-7-[(2R)-6-Hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4-methylhept-4-enoate	Generator

Chemical Formula

C₂₀H₂₈O₄

Average Molecular Weight

332.4339

Monoisotopic Molecular Weight

332.198759384

IUPAC Name

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

Traditional Name

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

CAS Registry Number

1221262-26-5

SMILES

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

InChI Identifier

InChI=1S/C20H28O4/c1-13(7-8-18(22)23)6-5-10-20(4)11-9-16-12-17(21)14(2)15(3)19(16)24-20/h6,12,21H,5,7-11H2,1-4H3,(H,22,23)/b13-6+/t20-/m1/s1

InChI Key

NECINJBBPZOJSN-QARGNGGGSA-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
1-hydroxy-2-unsubstituted benzenoid
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: HMDB0012851)
Cell membrane (HMDB: HMDB0012851)

Source

Endogenous

Endogenous (HMDB: HMDB0012851)

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	0.005 g/L	ALOGPS
logP	4.47	ALOGPS
logP	5.03	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.59	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	96.15 m³·mol⁻¹	ChemAxon
Polarizability	38.53 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]+	181.885	31661259
DarkChem	[M-H]-	177.634	31661259
DeepCCS	[M+H]+	187.779	30932474
DeepCCS	[M-H]-	185.207	30932474
DeepCCS	[M-2H]-	219.713	30932474
DeepCCS	[M+Na]+	195.032	30932474
AllCCS	[M+H]+	185.2	32859911
AllCCS	[M+H-H2O]+	182.1	32859911
AllCCS	[M+NH4]+	188.0	32859911
AllCCS	[M+Na]+	188.8	32859911
AllCCS	[M-H]-	187.2	32859911
AllCCS	[M+Na-2H]-	187.7	32859911
AllCCS	[M+HCOO]-	188.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7'-Carboxy-gamma-tocotrienol	C\C(CCC(O)=O)=C/CC[C@]1(C)CCC2=CC(O)=C(C)C(C)=C2O1	3993.4	Standard polar	33892256
7'-Carboxy-gamma-tocotrienol	C\C(CCC(O)=O)=C/CC[C@]1(C)CCC2=CC(O)=C(C)C(C)=C2O1	2667.1	Standard non polar	33892256
7'-Carboxy-gamma-tocotrienol	C\C(CCC(O)=O)=C/CC[C@]1(C)CCC2=CC(O)=C(C)C(C)=C2O1	2848.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7'-Carboxy-gamma-tocotrienol,1TMS,isomer #1	C/C(=C\CC[C@]1(C)CCC2=CC(O)=C(C)C(C)=C2O1)CCC(=O)O[Si](C)(C)C	2680.4	Semi standard non polar	33892256
7'-Carboxy-gamma-tocotrienol,1TMS,isomer #2	C/C(=C\CC[C@]1(C)CCC2=CC(O[Si](C)(C)C)=C(C)C(C)=C2O1)CCC(=O)O	2733.7	Semi standard non polar	33892256
7'-Carboxy-gamma-tocotrienol,2TMS,isomer #1	C/C(=C\CC[C@]1(C)CCC2=CC(O[Si](C)(C)C)=C(C)C(C)=C2O1)CCC(=O)O[Si](C)(C)C	2677.7	Semi standard non polar	33892256
7'-Carboxy-gamma-tocotrienol,1TBDMS,isomer #1	C/C(=C\CC[C@]1(C)CCC2=CC(O)=C(C)C(C)=C2O1)CCC(=O)O[Si](C)(C)C(C)(C)C	2936.8	Semi standard non polar	33892256
7'-Carboxy-gamma-tocotrienol,1TBDMS,isomer #2	C/C(=C\CC[C@]1(C)CCC2=CC(O[Si](C)(C)C(C)(C)C)=C(C)C(C)=C2O1)CCC(=O)O	2972.5	Semi standard non polar	33892256
7'-Carboxy-gamma-tocotrienol,2TBDMS,isomer #1	C/C(=C\CC[C@]1(C)CCC2=CC(O[Si](C)(C)C(C)(C)C)=C(C)C(C)=C2O1)CCC(=O)O[Si](C)(C)C(C)(C)C	3172.6	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-gamma-tocotrienol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-6793000000-1f4f7e996607646580d8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7'-Carboxy-gamma-tocotrienol GC-MS (2 TMS) - 70eV, Positive	splash10-03ki-9226700000-4ad9ef42d5fed71097e4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7'-Carboxy-gamma-tocotrienol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7'-Carboxy-gamma-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-gamma-tocotrienol 10V, Positive-QTOF	splash10-014i-0539000000-c24b18697e6615eaac51	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-gamma-tocotrienol 20V, Positive-QTOF	splash10-0udi-1911000000-0757b6d1d9deb8db59da	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-gamma-tocotrienol 40V, Positive-QTOF	splash10-0uxr-5900000000-c32bf0a50ecc39c82f83	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-gamma-tocotrienol 10V, Negative-QTOF	splash10-001i-0119000000-dc6e16f6c4bfd399878a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-gamma-tocotrienol 20V, Negative-QTOF	splash10-01pt-1749000000-1d14d6e939c0373bc7db	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-gamma-tocotrienol 40V, Negative-QTOF	splash10-0a4j-9731000000-5018e8a422c062384d6d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-gamma-tocotrienol 10V, Negative-QTOF	splash10-0019-0097000000-94c5e80f1049b5b1e13a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-gamma-tocotrienol 20V, Negative-QTOF	splash10-06uv-5539000000-6783a4bcc672226a5153	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-gamma-tocotrienol 40V, Negative-QTOF	splash10-009m-2930000000-a5afd52373b933a4ada7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-gamma-tocotrienol 10V, Positive-QTOF	splash10-0159-0296000000-43779c4e87162f7210cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-gamma-tocotrienol 20V, Positive-QTOF	splash10-001v-2490000000-6ff63b8a8fc2ee13c47b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-gamma-tocotrienol 40V, Positive-QTOF	splash10-0ffc-5900000000-17f034b4bd2d114161fd	2021-09-22	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

FDB029188

KNApSAcK ID

Not Available

Chemspider ID

30776648

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481532

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

CE5848

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Birringer M, Pfluger P, Kluth D, Landes N, Brigelius-Flohe R: Identities and differences in the metabolism of tocotrienols and tocopherols in HepG2 cells. J Nutr. 2002 Oct;132(10):3113-8. [PubMed:12368403 ]
Zhao Y, Lee MJ, Cheung C, Ju JH, Chen YK, Liu B, Hu LQ, Yang CS: Analysis of multiple metabolites of tocopherols and tocotrienols in mice and humans. J Agric Food Chem. 2010 Apr 28;58(8):4844-52. doi: 10.1021/jf904464u. [PubMed:20222730 ]

Showing metabocard for 7'-Carboxy-gamma-tocotrienol (HMDB0012851)

MOL for HMDB0012851 (7'-Carboxy-gamma-tocotrienol)

3D MOL for HMDB0012851 (7'-Carboxy-gamma-tocotrienol)

3D SDF for HMDB0012851 (7'-Carboxy-gamma-tocotrienol)

3D-SDF for HMDB0012851 (7'-Carboxy-gamma-tocotrienol)

PDB for HMDB0012851 (7'-Carboxy-gamma-tocotrienol)

3D PDB for HMDB0012851 (7'-Carboxy-gamma-tocotrienol)

SMILES for HMDB0012851 (7'-Carboxy-gamma-tocotrienol)

INCHI for HMDB0012851 (7'-Carboxy-gamma-tocotrienol)

Structure for HMDB0012851 (7'-Carboxy-gamma-tocotrienol)

3D Structure for HMDB0012851 (7'-Carboxy-gamma-tocotrienol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra