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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:08:29 UTC

Update Date

2021-09-14 15:40:56 UTC

HMDB ID

HMDB0012848

Secondary Accession Numbers

HMDB12848

Metabolite Identification

Common Name

7'-Carboxy-alpha-chromanol

Description

7'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 7'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.

Structure

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

HMDB0012848
     RDKit          3D
7'-Carboxy-alpha-chromanol
 57 58  0  0  0  0  0  0  0  0999 V2000
   -5.7815   -2.0942    0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8070   -1.1311    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4901   -1.1372    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0206   -2.1383    1.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5654   -0.2384    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764    0.6936   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3048    0.7279   -1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8176    1.7143   -1.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2279   -0.1891   -0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5551   -0.1520   -0.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469    1.6881   -1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247    1.7399   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    0.3839   -0.1038 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0539   -0.4385   -1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815    0.5188    0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    1.2466    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610    1.3279    1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807    0.0129    1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    0.2718    2.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2921   -0.8718    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4232   -0.2937   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792   -1.2305   -1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918   -2.3365   -1.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9014   -0.9632   -2.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289   -0.2440    0.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4456   -3.1125    0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7761   -1.9420    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7753   -2.1523    2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942   -2.4786    2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263   -2.9991    1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2132   -1.6704    2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0392    2.3082   -2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3076    1.1201   -2.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5711    2.4022   -1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8234    0.5546   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123    2.6879   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9454    1.4340   -2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604    2.3688    0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073    2.2493   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994   -0.2935   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0647   -1.5439   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629   -0.1799   -1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503    0.9760    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -0.5095    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    0.7363   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715    2.2889   -0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1085    1.9471    0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8653    1.8677    2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0088   -0.5638    2.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4596    1.2083    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195    0.4435    3.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6145   -0.5554    2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642   -1.8112    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -1.1990   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832    0.6340   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2660    0.0534    0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7491   -1.1364   -3.1617 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 13 25  1  0
  9  2  1  0
 25  5  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 24 57  1  0
M  END

  Mrv1652303102016462D          

 25 26  0  0  1  0            999 V2000
   10.9684  -12.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1434  -12.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7310  -13.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1434  -13.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7310  -14.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1434  -15.1591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3185  -15.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1434  -15.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8580  -16.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5725  -15.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2871  -16.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2871  -17.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0009  -15.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7154  -16.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0009  -15.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7154  -14.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2871  -14.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2871  -13.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5725  -15.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8580  -14.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7310  -11.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1434  -10.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7310  -10.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1434   -9.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9061  -10.1581    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 21  1  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
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6 20  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 19  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  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
 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012848

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O4/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/h13,24H,6-12H2,1-5H3,(H,22,23)/t13?,21-/m1/s1

> <INCHI_KEY>
RXYXCDMLSTZSRY-QUXALOBESA-N

> <FORMULA>
C21H32O4

> <MOLECULAR_WEIGHT>
348.4764

> <EXACT_MASS>
348.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.94641823264538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
5.946025312333332

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.802178432109999

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6508187327496415

> <JCHEM_PKA_STRONGEST_BASIC>
-4.85261490194988

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
100.33629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.68e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012848
     RDKit          3D
7'-Carboxy-alpha-chromanol
 57 58  0  0  0  0  0  0  0  0999 V2000
   -5.7815   -2.0942    0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8070   -1.1311    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4901   -1.1372    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0206   -2.1383    1.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5654   -0.2384    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764    0.6936   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3048    0.7279   -1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8176    1.7143   -1.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2279   -0.1891   -0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5551   -0.1520   -0.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469    1.6881   -1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247    1.7399   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    0.3839   -0.1038 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0539   -0.4385   -1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815    0.5188    0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    1.2466    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610    1.3279    1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807    0.0129    1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    0.2718    2.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2921   -0.8718    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4232   -0.2937   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792   -1.2305   -1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918   -2.3365   -1.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9014   -0.9632   -2.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289   -0.2440    0.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4456   -3.1125    0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7761   -1.9420    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7753   -2.1523    2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942   -2.4786    2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263   -2.9991    1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2132   -1.6704    2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0392    2.3082   -2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3076    1.1201   -2.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5711    2.4022   -1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8234    0.5546   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123    2.6879   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9454    1.4340   -2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604    2.3688    0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073    2.2493   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994   -0.2935   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0647   -1.5439   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629   -0.1799   -1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503    0.9760    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -0.5095    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    0.7363   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715    2.2889   -0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1085    1.9471    0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8653    1.8677    2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0088   -0.5638    2.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4596    1.2083    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195    0.4435    3.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6145   -0.5554    2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642   -1.8112    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -1.1990   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832    0.6340   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2660    0.0534    0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7491   -1.1364   -3.1617 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 13 25  1  0
  9  2  1  0
 25  5  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 24 57  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      20.474 -22.963   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.934 -22.963   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.165 -24.297   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.934 -25.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.165 -26.963   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.934 -28.297   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.395 -28.297   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.934 -29.837   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.268 -30.607   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.602 -29.837   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.936 -30.607   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.936 -32.147   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.268 -29.837   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      25.602 -30.607   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      24.268 -28.297   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.602 -27.527   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.936 -27.527   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.936 -25.987   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.602 -28.297   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      20.268 -27.527   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      18.165 -21.629   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.934 -20.296   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.165 -18.962   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      18.934 -17.628   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      16.625 -18.962   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   20                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   10   17   20                                                  
CONECT   20    6   19                                                       
CONECT   21    2   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0012848
HETATM    1  C1  UNL     1      -5.781  -2.094   0.964  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.807  -1.131   0.422  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.490  -1.137   0.791  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.021  -2.138   1.763  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.565  -0.238   0.289  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.976   0.694  -0.609  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.305   0.728  -1.005  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.818   1.714  -1.977  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.228  -0.189  -0.488  1.00  0.00           C  
HETATM   10  O1  UNL     1      -6.555  -0.152  -0.885  1.00  0.00           O  
HETATM   11  C10 UNL     1      -2.047   1.688  -1.190  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.725   1.740  -0.520  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.209   0.384  -0.104  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.054  -0.439  -1.323  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.981   0.519   0.808  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.136   1.247   0.172  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.261   1.328   1.153  1.00  0.00           C  
HETATM   18  C17 UNL     1       3.781   0.013   1.620  1.00  0.00           C  
HETATM   19  C18 UNL     1       4.906   0.272   2.599  1.00  0.00           C  
HETATM   20  C19 UNL     1       4.292  -0.872   0.540  1.00  0.00           C  
HETATM   21  C20 UNL     1       5.423  -0.294  -0.244  1.00  0.00           C  
HETATM   22  C21 UNL     1       5.879  -1.230  -1.301  1.00  0.00           C  
HETATM   23  O2  UNL     1       5.292  -2.336  -1.405  1.00  0.00           O  
HETATM   24  O3  UNL     1       6.901  -0.963  -2.172  1.00  0.00           O  
HETATM   25  O4  UNL     1      -1.229  -0.244   0.663  1.00  0.00           O  
HETATM   26  H1  UNL     1      -5.446  -3.112   0.613  1.00  0.00           H  
HETATM   27  H2  UNL     1      -6.776  -1.942   0.538  1.00  0.00           H  
HETATM   28  H3  UNL     1      -5.775  -2.152   2.069  1.00  0.00           H  
HETATM   29  H4  UNL     1      -3.794  -2.479   2.465  1.00  0.00           H  
HETATM   30  H5  UNL     1      -2.526  -2.999   1.233  1.00  0.00           H  
HETATM   31  H6  UNL     1      -2.213  -1.670   2.371  1.00  0.00           H  
HETATM   32  H7  UNL     1      -4.039   2.308  -2.453  1.00  0.00           H  
HETATM   33  H8  UNL     1      -5.308   1.120  -2.797  1.00  0.00           H  
HETATM   34  H9  UNL     1      -5.571   2.402  -1.526  1.00  0.00           H  
HETATM   35  H10 UNL     1      -6.823   0.555  -1.554  1.00  0.00           H  
HETATM   36  H11 UNL     1      -2.512   2.688  -1.140  1.00  0.00           H  
HETATM   37  H12 UNL     1      -1.945   1.434  -2.270  1.00  0.00           H  
HETATM   38  H13 UNL     1      -0.760   2.369   0.396  1.00  0.00           H  
HETATM   39  H14 UNL     1      -0.007   2.249  -1.211  1.00  0.00           H  
HETATM   40  H15 UNL     1      -0.799  -0.294  -2.019  1.00  0.00           H  
HETATM   41  H16 UNL     1       0.065  -1.544  -1.095  1.00  0.00           H  
HETATM   42  H17 UNL     1       0.963  -0.180  -1.871  1.00  0.00           H  
HETATM   43  H18 UNL     1       0.650   0.976   1.750  1.00  0.00           H  
HETATM   44  H19 UNL     1       1.327  -0.509   1.041  1.00  0.00           H  
HETATM   45  H20 UNL     1       2.417   0.736  -0.772  1.00  0.00           H  
HETATM   46  H21 UNL     1       1.872   2.289  -0.116  1.00  0.00           H  
HETATM   47  H22 UNL     1       4.108   1.947   0.795  1.00  0.00           H  
HETATM   48  H23 UNL     1       2.865   1.868   2.055  1.00  0.00           H  
HETATM   49  H24 UNL     1       3.009  -0.564   2.191  1.00  0.00           H  
HETATM   50  H25 UNL     1       5.460   1.208   2.336  1.00  0.00           H  
HETATM   51  H26 UNL     1       4.520   0.444   3.642  1.00  0.00           H  
HETATM   52  H27 UNL     1       5.615  -0.555   2.667  1.00  0.00           H  
HETATM   53  H28 UNL     1       4.664  -1.811   1.022  1.00  0.00           H  
HETATM   54  H29 UNL     1       3.514  -1.199  -0.179  1.00  0.00           H  
HETATM   55  H30 UNL     1       5.083   0.634  -0.792  1.00  0.00           H  
HETATM   56  H31 UNL     1       6.266   0.053   0.393  1.00  0.00           H  
HETATM   57  H32 UNL     1       6.749  -1.136  -3.162  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3    9
CONECT    3    4    5
CONECT    4   29   30   31
CONECT    5    6    6   25
CONECT    6    7   11
CONECT    7    8    9    9
CONECT    8   32   33   34
CONECT    9   10
CONECT   10   35
CONECT   11   12   36   37
CONECT   12   13   38   39
CONECT   13   14   15   25
CONECT   14   40   41   42
CONECT   15   16   43   44
CONECT   16   17   45   46
CONECT   17   18   47   48
CONECT   18   19   20   49
CONECT   19   50   51   52
CONECT   20   21   53   54
CONECT   21   22   55   56
CONECT   22   23   23   24
CONECT   24   57
END

HMDB0012848
     RDKit          3D
7'-Carboxy-alpha-chromanol
 57 58  0  0  0  0  0  0  0  0999 V2000
   -5.7815   -2.0942    0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8070   -1.1311    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4901   -1.1372    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0206   -2.1383    1.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5654   -0.2384    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764    0.6936   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3048    0.7279   -1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8176    1.7143   -1.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2279   -0.1891   -0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5551   -0.1520   -0.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469    1.6881   -1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247    1.7399   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    0.3839   -0.1038 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0539   -0.4385   -1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815    0.5188    0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    1.2466    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610    1.3279    1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807    0.0129    1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    0.2718    2.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2921   -0.8718    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4232   -0.2937   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792   -1.2305   -1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918   -2.3365   -1.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9014   -0.9632   -2.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289   -0.2440    0.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4456   -3.1125    0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7761   -1.9420    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7753   -2.1523    2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942   -2.4786    2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263   -2.9991    1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2132   -1.6704    2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0392    2.3082   -2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3076    1.1201   -2.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5711    2.4022   -1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8234    0.5546   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123    2.6879   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9454    1.4340   -2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604    2.3688    0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073    2.2493   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994   -0.2935   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0647   -1.5439   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629   -0.1799   -1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503    0.9760    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -0.5095    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    0.7363   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715    2.2889   -0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1085    1.9471    0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8653    1.8677    2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0088   -0.5638    2.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4596    1.2083    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195    0.4435    3.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6145   -0.5554    2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642   -1.8112    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -1.1990   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832    0.6340   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2660    0.0534    0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7491   -1.1364   -3.1617 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 13 25  1  0
  9  2  1  0
 25  5  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 24 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-[(2R)-6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4-methylheptanoate	Generator

Chemical Formula

C₂₁H₃₂O₄

Average Molecular Weight

348.4764

Monoisotopic Molecular Weight

348.230059512

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H32O4/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/h13,24H,6-12H2,1-5H3,(H,22,23)/t13?,21-/m1/s1

InChI Key

RXYXCDMLSTZSRY-QUXALOBESA-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
Fatty acyl
Fatty acid
Benzenoid
Carboxylic acid derivative
Carboxylic acid
Ether
Oxacycle
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0012848)
Cell membrane (HMDB: HMDB0012848)

Source

Endogenous

Endogenous (HMDB: HMDB0012848)

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	0.0037 g/L	ALOGPS
logP	4.76	ALOGPS
logP	5.95	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.65	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	7	ChemAxon
Refractivity	100.34 m³·mol⁻¹	ChemAxon
Polarizability	40.95 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	186.815	31661259
DarkChem	[M-H]-	181.259	31661259
DeepCCS	[M+H]+	191.626	30932474
DeepCCS	[M-H]-	189.153	30932474
DeepCCS	[M-2H]-	223.56	30932474
DeepCCS	[M+Na]+	198.788	30932474
AllCCS	[M+H]+	189.4	32859911
AllCCS	[M+H-H2O]+	186.5	32859911
AllCCS	[M+NH4]+	192.0	32859911
AllCCS	[M+Na]+	192.8	32859911
AllCCS	[M-H]-	193.7	32859911
AllCCS	[M+Na-2H]-	194.6	32859911
AllCCS	[M+HCOO]-	195.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7'-Carboxy-alpha-chromanol	CC(CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C)CCC(O)=O	3971.7	Standard polar	33892256
7'-Carboxy-alpha-chromanol	CC(CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C)CCC(O)=O	2757.9	Standard non polar	33892256
7'-Carboxy-alpha-chromanol	CC(CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C)CCC(O)=O	2838.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7'-Carboxy-alpha-chromanol,1TMS,isomer #1	CC1=C(C)C2=C(CC[C@@](C)(CCCC(C)CCC(=O)O)O2)C(C)=C1O[Si](C)(C)C	2804.3	Semi standard non polar	33892256
7'-Carboxy-alpha-chromanol,1TMS,isomer #2	CC1=C(C)C2=C(CC[C@@](C)(CCCC(C)CCC(=O)O[Si](C)(C)C)O2)C(C)=C1O	2716.0	Semi standard non polar	33892256
7'-Carboxy-alpha-chromanol,2TMS,isomer #1	CC1=C(C)C2=C(CC[C@@](C)(CCCC(C)CCC(=O)O[Si](C)(C)C)O2)C(C)=C1O[Si](C)(C)C	2775.1	Semi standard non polar	33892256
7'-Carboxy-alpha-chromanol,1TBDMS,isomer #1	CC1=C(C)C2=C(CC[C@@](C)(CCCC(C)CCC(=O)O)O2)C(C)=C1O[Si](C)(C)C(C)(C)C	3052.2	Semi standard non polar	33892256
7'-Carboxy-alpha-chromanol,1TBDMS,isomer #2	CC1=C(C)C2=C(CC[C@@](C)(CCCC(C)CCC(=O)O[Si](C)(C)C(C)(C)C)O2)C(C)=C1O	2979.3	Semi standard non polar	33892256
7'-Carboxy-alpha-chromanol,2TBDMS,isomer #1	CC1=C(C)C2=C(CC[C@@](C)(CCCC(C)CCC(=O)O[Si](C)(C)C(C)(C)C)O2)C(C)=C1O[Si](C)(C)C(C)(C)C	3243.5	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-chromanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-053u-5293000000-80b2982a282ec6f44b33	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7'-Carboxy-alpha-chromanol GC-MS (2 TMS) - 70eV, Positive	splash10-004i-9336600000-1d4eeeeb2edda5e9dfe7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7'-Carboxy-alpha-chromanol 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-chromanol 10V, Positive-QTOF	splash10-001i-0419000000-31baba58ed21c10befa6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-alpha-chromanol 20V, Positive-QTOF	splash10-014i-0911000000-fd4b4aaa381aff751e21	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-alpha-chromanol 40V, Positive-QTOF	splash10-014i-4900000000-4d99a012ba766d206b62	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-alpha-chromanol 10V, Negative-QTOF	splash10-0002-0009000000-f35f40715852d6db1808	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-alpha-chromanol 20V, Negative-QTOF	splash10-0imj-1419000000-ecba718a31128f597183	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-alpha-chromanol 40V, Negative-QTOF	splash10-0a5a-5911000000-8a4a0d088e5e73b598a6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-alpha-chromanol 10V, Negative-QTOF	splash10-0ufs-0009000000-e1e2a84ccb56ee11fa93	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-alpha-chromanol 20V, Negative-QTOF	splash10-056r-2529000000-835f2f75fc6804660612	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-alpha-chromanol 40V, Negative-QTOF	splash10-0kvx-1980000000-76160bba556a5a5a7be9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-alpha-chromanol 10V, Positive-QTOF	splash10-03ea-0049000000-df4c0025e3d3d977ef64	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-alpha-chromanol 20V, Positive-QTOF	splash10-03dj-1094000000-6f250936642c49ce490b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7'-Carboxy-alpha-chromanol 40V, Positive-QTOF	splash10-066u-8940000000-8e30675c4791c18df16d	2021-09-23	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

FDB029185

KNApSAcK ID

Not Available

Chemspider ID

35032549

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481529

PDB ID

Not Available

ChEBI ID

175455

Food Biomarker Ontology

Not Available

VMH ID

CE5844

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-chromanol (HMDB0012848)

MOL for HMDB0012848 (7'-Carboxy-alpha-chromanol)

3D MOL for HMDB0012848 (7'-Carboxy-alpha-chromanol)

3D SDF for HMDB0012848 (7'-Carboxy-alpha-chromanol)

3D-SDF for HMDB0012848 (7'-Carboxy-alpha-chromanol)

PDB for HMDB0012848 (7'-Carboxy-alpha-chromanol)

3D PDB for HMDB0012848 (7'-Carboxy-alpha-chromanol)

SMILES for HMDB0012848 (7'-Carboxy-alpha-chromanol)

INCHI for HMDB0012848 (7'-Carboxy-alpha-chromanol)

Structure for HMDB0012848 (7'-Carboxy-alpha-chromanol)

3D Structure for HMDB0012848 (7'-Carboxy-alpha-chromanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra