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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:10:19 UTC

Update Date

2022-03-07 02:54:04 UTC

HMDB ID

HMDB0034352

Secondary Accession Numbers

HMDB34352

Metabolite Identification

Common Name

Morellinol

Description

Tocophersolan, also known as vitamin e TPGS, belongs to the class of organic compounds known as vitamin e compounds. These are a group of fat-soluble compounds containing or derived either from a tocopherol or a tocotrienol skeleton. Tocophersolan is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241214392D          

 40 45  0  0  0  0            999 V2000
   -3.2497    1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846    1.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680    1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680    0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846   -0.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514    2.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514    1.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4862    1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300    1.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466    1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118    1.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5566    0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466    0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300   -0.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1 23  1  0  0  0  0
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  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END

HMDB0034352
     RDKit          3D
Morellinol
 78 83  0  0  0  0  0  0  0  0999 V2000
   -4.8594   -2.7367   -1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 72  1  0
 38 73  1  0
 38 74  1  0
 38 75  1  0
 39 76  1  0
 39 77  1  0
 39 78  1  0
M  END


  Mrv0541 02241214392D          

 40 45  0  0  0  0            999 V2000
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   -2.5846    1.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1514   -1.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466   -1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466   -0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118   -0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451   -0.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472   -1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472   -0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664   -0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 26  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 35  1  0  0  0  0
 28 39  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  2  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034352

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C2OC34C5CC(C=C3C(=O)C2=C(O)C2=C1OC(C)(C)C=C2)C(=O)C4(C\C=C(\C)CO)OC5(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H38O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,19,23,34-35H,9,13,15-16H2,1-7H3/b18-10-

> <INCHI_KEY>
UWZMGTSPGQXAAP-ZDLGFXPLSA-N

> <FORMULA>
C33H38O7

> <MOLECULAR_WEIGHT>
546.6506

> <EXACT_MASS>
546.26175357

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
59.46308991545375

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-hydroxy-19-[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12,15-pentaene-14,18-dione

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
5.573625388

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.748433616025363

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.777259508750324

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0797343114936053

> <JCHEM_POLAR_SURFACE_AREA>
102.28999999999999

> <JCHEM_REFRACTIVITY>
155.4935

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-hydroxy-19-[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12,15-pentaene-14,18-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034352
     RDKit          3D
Morellinol
 78 83  0  0  0  0  0  0  0  0999 V2000
   -4.8594   -2.7367   -1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5422   -2.0126   -1.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4216   -2.6991   -2.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -0.8244   -1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110    0.0713   -1.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8618    0.4525    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304    1.2868    0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636    1.6657    2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288    1.2348    2.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847    1.5623    3.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591    0.4103    2.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258    0.0204    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832   -0.8084    0.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4664    0.9812   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4124    2.3975   -0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839    2.9626   -1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586    2.8112    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7136    2.3924    1.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331   -1.0294    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427   -0.6486   -0.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -0.0444    2.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    0.3156    3.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996    2.5269    2.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4886    2.9217    2.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8252    2.5466    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1577    1.7857    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0116    3.7744   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824    1.7204    0.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1839   -2.6580   -0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2978   -0.3813   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3837   -0.4676   -1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034    0.9840   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618    2.1532    4.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -1.3288    3.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6334   -2.3395    1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898   -3.9652    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523   -3.6300    1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691   -3.1571    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708   -3.0499   -1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110   -4.3411   -1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5620   -3.1112   -2.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528   -3.0679   -3.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3790   -1.9890   -2.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782   -3.7150   -1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2675    1.3861    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205    1.2098   -0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    1.3476   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9481    3.8582   -0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2707    2.2043   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9882    3.1987   -2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4857    3.9327    1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7249    2.4238    1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3831    2.7209    0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081    2.8378    3.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1691    3.5661    2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0359    0.8415    1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3313    1.4920   -0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9693    2.3431    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7747    4.4584    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472    4.2525   -0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3929    3.3700   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
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 24 31  1  0
 31 32  2  0
 15 33  1  0
 33 34  2  0
  8 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 12  6  2  0
 19 14  1  0
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 33 11  1  0
 24 14  1  0
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  1 41  1  0
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  3 44  1  0
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 38 74  1  0
 38 75  1  0
 39 76  1  0
 39 77  1  0
 39 78  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.066   2.245   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.825   3.009   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.487   2.245   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.487   0.717   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.825  -0.048   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -2.149   4.537   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.149   3.009   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.908   2.245   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.429   3.009   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.767   2.245   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.009   3.009   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.346   2.245   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.875   2.818   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.639   1.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.767   0.717   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.429  -0.048   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.908   0.717   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.149  -0.048   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.149  -1.481   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.487  -2.245   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.429   4.537   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -7.404  -0.048   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.066   0.717   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.404   1.481   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.149  -4.537   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.487  -3.773   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.825  -4.537   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.346  -0.812   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.429  -4.537   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.429  -3.009   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.908  -2.245   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.149  -3.009   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.767  -2.245   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.767  -0.812   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.009  -0.048   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.346   0.717   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.684  -0.048   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.875  -2.245   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.875  -0.812   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.404  -0.812   0.000  0.00  0.00           C+0
CONECT    1    2   23                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4   23                                                       
CONECT    6    7                                                            
CONECT    7    3    6    8                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   10   21                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   36                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   39                                                  
CONECT   15   10   14   16   35                                             
CONECT   16   15   17                                                       
CONECT   17    8   16   18                                                  
CONECT   18    4   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   26                                                       
CONECT   21    9                                                            
CONECT   22   23                                                            
CONECT   23    1    5   22   24                                             
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26   20   25   27                                                  
CONECT   27   26                                                            
CONECT   28   35   39                                                       
CONECT   29   30                                                            
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35                                                       
CONECT   35   15   28   34   36                                             
CONECT   36   12   35   37                                                  
CONECT   37   36                                                            
CONECT   38   39                                                            
CONECT   39   14   28   38   40                                             
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

COMPND    HMDB0034352
HETATM    1  C1  UNL     1      -4.859  -2.737  -1.667  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.542  -2.013  -1.809  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.422  -2.699  -2.522  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.416  -0.824  -1.324  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.211   0.071  -1.348  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.862   0.452   0.062  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.730   1.287   0.763  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.464   1.666   2.052  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.329   1.235   2.695  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.985   1.562   3.979  1.00  0.00           O  
HETATM   11  C10 UNL     1      -0.459   0.410   2.012  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.726   0.020   0.697  1.00  0.00           C  
HETATM   13  O2  UNL     1       0.183  -0.808   0.051  1.00  0.00           O  
HETATM   14  C12 UNL     1       1.448  -1.172   0.490  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.697  -0.879   1.912  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.797  -1.368   2.451  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.689  -2.022   1.409  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.827  -3.166   0.908  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.705  -2.597   0.067  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.168  -2.407  -1.366  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.354  -3.290  -1.691  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.058  -2.815  -2.303  1.00  0.00           C  
HETATM   23  O3  UNL     1       2.427  -1.081  -1.546  1.00  0.00           O  
HETATM   24  C21 UNL     1       2.592  -0.509  -0.326  1.00  0.00           C  
HETATM   25  C22 UNL     1       2.466   0.981  -0.284  1.00  0.00           C  
HETATM   26  C23 UNL     1       3.551   1.592  -1.055  1.00  0.00           C  
HETATM   27  C24 UNL     1       4.412   2.398  -0.500  1.00  0.00           C  
HETATM   28  C25 UNL     1       5.484   2.963  -1.404  1.00  0.00           C  
HETATM   29  C26 UNL     1       4.459   2.811   0.896  1.00  0.00           C  
HETATM   30  O4  UNL     1       5.714   2.392   1.403  1.00  0.00           O  
HETATM   31  C27 UNL     1       3.833  -1.029   0.315  1.00  0.00           C  
HETATM   32  O5  UNL     1       4.943  -0.649  -0.050  1.00  0.00           O  
HETATM   33  C28 UNL     1       0.770  -0.044   2.640  1.00  0.00           C  
HETATM   34  O6  UNL     1       0.996   0.316   3.837  1.00  0.00           O  
HETATM   35  C29 UNL     1      -3.400   2.527   2.732  1.00  0.00           C  
HETATM   36  C30 UNL     1      -4.489   2.922   2.082  1.00  0.00           C  
HETATM   37  C31 UNL     1      -4.825   2.547   0.702  1.00  0.00           C  
HETATM   38  C32 UNL     1      -6.158   1.786   0.662  1.00  0.00           C  
HETATM   39  C33 UNL     1      -5.012   3.774  -0.195  1.00  0.00           C  
HETATM   40  O7  UNL     1      -3.882   1.720   0.099  1.00  0.00           O  
HETATM   41  H1  UNL     1      -4.731  -3.793  -1.978  1.00  0.00           H  
HETATM   42  H2  UNL     1      -5.184  -2.658  -0.611  1.00  0.00           H  
HETATM   43  H3  UNL     1      -5.620  -2.296  -2.342  1.00  0.00           H  
HETATM   44  H4  UNL     1      -2.813  -3.485  -3.208  1.00  0.00           H  
HETATM   45  H5  UNL     1      -1.739  -3.194  -1.839  1.00  0.00           H  
HETATM   46  H6  UNL     1      -1.902  -1.933  -3.124  1.00  0.00           H  
HETATM   47  H7  UNL     1      -4.298  -0.381  -0.815  1.00  0.00           H  
HETATM   48  H8  UNL     1      -1.384  -0.468  -1.807  1.00  0.00           H  
HETATM   49  H9  UNL     1      -2.403   0.984  -1.947  1.00  0.00           H  
HETATM   50  H10 UNL     1      -1.562   2.153   4.535  1.00  0.00           H  
HETATM   51  H11 UNL     1       3.060  -1.329   3.479  1.00  0.00           H  
HETATM   52  H12 UNL     1       4.633  -2.339   1.845  1.00  0.00           H  
HETATM   53  H13 UNL     1       3.390  -3.965   0.423  1.00  0.00           H  
HETATM   54  H14 UNL     1       2.352  -3.630   1.809  1.00  0.00           H  
HETATM   55  H15 UNL     1       0.769  -3.157   0.153  1.00  0.00           H  
HETATM   56  H16 UNL     1       4.271  -3.050  -1.163  1.00  0.00           H  
HETATM   57  H17 UNL     1       3.011  -4.341  -1.584  1.00  0.00           H  
HETATM   58  H18 UNL     1       3.562  -3.111  -2.786  1.00  0.00           H  
HETATM   59  H19 UNL     1       1.553  -3.068  -3.290  1.00  0.00           H  
HETATM   60  H20 UNL     1       0.379  -1.989  -2.538  1.00  0.00           H  
HETATM   61  H21 UNL     1       0.578  -3.715  -1.910  1.00  0.00           H  
HETATM   62  H22 UNL     1       2.267   1.386   0.705  1.00  0.00           H  
HETATM   63  H23 UNL     1       1.520   1.210  -0.869  1.00  0.00           H  
HETATM   64  H24 UNL     1       3.611   1.348  -2.113  1.00  0.00           H  
HETATM   65  H25 UNL     1       5.948   3.858  -0.982  1.00  0.00           H  
HETATM   66  H26 UNL     1       6.271   2.204  -1.560  1.00  0.00           H  
HETATM   67  H27 UNL     1       4.988   3.199  -2.370  1.00  0.00           H  
HETATM   68  H28 UNL     1       4.486   3.933   1.020  1.00  0.00           H  
HETATM   69  H29 UNL     1       3.725   2.424   1.582  1.00  0.00           H  
HETATM   70  H30 UNL     1       6.383   2.721   0.745  1.00  0.00           H  
HETATM   71  H31 UNL     1      -3.208   2.838   3.748  1.00  0.00           H  
HETATM   72  H32 UNL     1      -5.169   3.566   2.618  1.00  0.00           H  
HETATM   73  H33 UNL     1      -6.036   0.842   1.251  1.00  0.00           H  
HETATM   74  H34 UNL     1      -6.331   1.492  -0.386  1.00  0.00           H  
HETATM   75  H35 UNL     1      -6.969   2.343   1.132  1.00  0.00           H  
HETATM   76  H36 UNL     1      -5.775   4.458   0.228  1.00  0.00           H  
HETATM   77  H37 UNL     1      -4.047   4.252  -0.400  1.00  0.00           H  
HETATM   78  H38 UNL     1      -5.393   3.370  -1.174  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    4    4
CONECT    3   44   45   46
CONECT    4    5   47
CONECT    5    6   48   49
CONECT    6    7   12   12
CONECT    7    8    8   40
CONECT    8    9   35
CONECT    9   10   11   11
CONECT   10   50
CONECT   11   12   33
CONECT   12   13
CONECT   13   14
CONECT   14   15   19   24
CONECT   15   16   16   33
CONECT   16   17   51
CONECT   17   18   31   52
CONECT   18   19   53   54
CONECT   19   20   55
CONECT   20   21   22   23
CONECT   21   56   57   58
CONECT   22   59   60   61
CONECT   23   24
CONECT   24   25   31
CONECT   25   26   62   63
CONECT   26   27   27   64
CONECT   27   28   29
CONECT   28   65   66   67
CONECT   29   30   68   69
CONECT   30   70
CONECT   31   32   32
CONECT   33   34   34
CONECT   35   36   36   71
CONECT   36   37   72
CONECT   37   38   39   40
CONECT   38   73   74   75
CONECT   39   76   77   78
END

HMDB0034352
     RDKit          3D
Morellinol
 78 83  0  0  0  0  0  0  0  0999 V2000
   -4.8594   -2.7367   -1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5422   -2.0126   -1.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4216   -2.6991   -2.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -0.8244   -1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110    0.0713   -1.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8618    0.4525    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304    1.2868    0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636    1.6657    2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288    1.2348    2.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847    1.5623    3.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591    0.4103    2.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258    0.0204    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832   -0.8084    0.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482   -1.1722    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970   -0.8794    1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -1.3680    2.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893   -2.0224    1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272   -3.1660    0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046   -2.5975    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1685   -2.4075   -1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539   -3.2900   -1.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579   -2.8145   -2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270   -1.0806   -1.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923   -0.5094   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664    0.9812   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514    1.5923   -1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124    2.3975   -0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839    2.9626   -1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586    2.8112    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7136    2.3924    1.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331   -1.0294    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427   -0.6486   -0.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -0.0444    2.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    0.3156    3.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996    2.5269    2.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4886    2.9217    2.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8252    2.5466    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1577    1.7857    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0116    3.7744   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824    1.7204    0.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7312   -3.7930   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1839   -2.6580   -0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6198   -2.2964   -2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125   -3.4845   -3.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -3.1936   -1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015   -1.9331   -3.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2978   -0.3813   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3837   -0.4676   -1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034    0.9840   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618    2.1532    4.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -1.3288    3.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6334   -2.3395    1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898   -3.9652    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523   -3.6300    1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691   -3.1571    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708   -3.0499   -1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110   -4.3411   -1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5620   -3.1112   -2.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528   -3.0679   -3.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3790   -1.9890   -2.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782   -3.7150   -1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2675    1.3861    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205    1.2098   -0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    1.3476   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9481    3.8582   -0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2707    2.2043   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9882    3.1987   -2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4857    3.9327    1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7249    2.4238    1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3831    2.7209    0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081    2.8378    3.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1691    3.5661    2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0359    0.8415    1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3313    1.4920   -0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9693    2.3431    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7747    4.4584    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472    4.2525   -0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3929    3.3700   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 24 31  1  0
 31 32  2  0
 15 33  1  0
 33 34  2  0
  8 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 12  6  2  0
 19 14  1  0
 40  7  1  0
 33 11  1  0
 24 14  1  0
 31 17  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
 10 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 21 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 35 71  1  0
 36 72  1  0
 38 73  1  0
 38 74  1  0
 38 75  1  0
 39 76  1  0
 39 77  1  0
 39 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Tocofersolan	Kegg
(+)-alpha-Tocopheryl polyethylene glycol 1000 succinate	HMDB
alpha-Tocopheryl polyethylene glycol 1000 succinate	HMDB
alpha-Tocopheryl polyethylene glycol succinate	HMDB
Aquasol e TPGS liquid 77iu/ml	HMDB
D-alpha-Tocopheryl poly(ethylene glycol) 1000 succinate	HMDB
D-alpha-Tocopheryl poly(ethylene glycol)1000 succinate	HMDB
Tocofersolan, inn	HMDB
Tocofersolano	HMDB
Tocofersolanum	HMDB
Tocophersolan, usan	HMDB
Tocopheryl polyethylene glycol 1000 succinate	HMDB
TPGS	HMDB
Vitamin e TPGS	HMDB

Chemical Formula

C₃₃H₃₈O₇

Average Molecular Weight

546.6506

Monoisotopic Molecular Weight

546.26175357

IUPAC Name

12-hydroxy-19-[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12,15-pentaene-14,18-dione

Traditional Name

CAS Registry Number

55452-65-8

SMILES

CC(C)=CCC1=C2OC34C5CC(C=C3C(=O)C2=C(O)C2=C1OC(C)(C)C=C2)C(=O)C4(C\C=C(\C)CO)OC5(C)C

InChI Identifier

InChI=1S/C33H38O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,19,23,34-35H,9,13,15-16H2,1-7H3/b18-10-

InChI Key

UWZMGTSPGQXAAP-ZDLGFXPLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vitamin e compounds. These are a group of fat-soluble compounds containing or derived either from a tocopherol or a tocotrienol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Vitamin E compounds

Alternative Parents

Substituents

Diterpenoid
Chromane
Benzopyran
1-benzopyran
Alkyl aryl ether
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Benzenoid
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Primary alcohol
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034352)

Cellular substructure

Membrane (HMDB: HMDB0034352)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034352)

Source

Exogenous

Food

Food (HMDB: HMDB0034352)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0034352)

Not Available

Nutrient (HMDB: HMDB0034352)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	149 - 150 °C	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	0.0022 g/L	ALOGPS
logP	4.3	ALOGPS
logP	5.57	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	9.78	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	155.49 m³·mol⁻¹	ChemAxon
Polarizability	59.46 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	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]+	224.121	31661259
DarkChem	[M-H]-	217.13	31661259
DeepCCS	[M-2H]-	263.894	30932474
DeepCCS	[M+Na]+	238.48	30932474
AllCCS	[M+H]+	226.4	32859911
AllCCS	[M+H-H2O]+	224.8	32859911
AllCCS	[M+NH4]+	227.9	32859911
AllCCS	[M+Na]+	228.3	32859911
AllCCS	[M-H]-	236.1	32859911
AllCCS	[M+Na-2H]-	238.1	32859911
AllCCS	[M+HCOO]-	240.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Morellinol	CC(C)=CCC1=C2OC34C5CC(C=C3C(=O)C2=C(O)C2=C1OC(C)(C)C=C2)C(=O)C4(C\C=C(\C)CO)OC5(C)C	4735.1	Standard polar	33892256
Morellinol	CC(C)=CCC1=C2OC34C5CC(C=C3C(=O)C2=C(O)C2=C1OC(C)(C)C=C2)C(=O)C4(C\C=C(\C)CO)OC5(C)C	3859.0	Standard non polar	33892256
Morellinol	CC(C)=CCC1=C2OC34C5CC(C=C3C(=O)C2=C(O)C2=C1OC(C)(C)C=C2)C(=O)C4(C\C=C(\C)CO)OC5(C)C	3910.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Morellinol,1TMS,isomer #1	CC(C)=CCC1=C2OC34C(=CC5CC3C(C)(C)OC4(C/C=C(/C)CO)C5=O)C(=O)C2=C(O[Si](C)(C)C)C2=C1OC(C)(C)C=C2	3895.9	Semi standard non polar	33892256
Morellinol,1TMS,isomer #2	CC(C)=CCC1=C2OC34C(=CC5CC3C(C)(C)OC4(C/C=C(/C)CO[Si](C)(C)C)C5=O)C(=O)C2=C(O)C2=C1OC(C)(C)C=C2	3872.0	Semi standard non polar	33892256
Morellinol,1TMS,isomer #3	CC(C)=CCC1=C2OC34C(=CC5=C(O[Si](C)(C)C)C3(C/C=C(/C)CO)OC(C)(C)C4C5)C(=O)C2=C(O)C2=C1OC(C)(C)C=C2	3779.4	Semi standard non polar	33892256
Morellinol,2TMS,isomer #1	CC(C)=CCC1=C2OC34C(=CC5CC3C(C)(C)OC4(C/C=C(/C)CO[Si](C)(C)C)C5=O)C(=O)C2=C(O[Si](C)(C)C)C2=C1OC(C)(C)C=C2	3852.8	Semi standard non polar	33892256
Morellinol,2TMS,isomer #2	CC(C)=CCC1=C2OC34C(=CC5=C(O[Si](C)(C)C)C3(C/C=C(/C)CO)OC(C)(C)C4C5)C(=O)C2=C(O[Si](C)(C)C)C2=C1OC(C)(C)C=C2	3752.7	Semi standard non polar	33892256
Morellinol,2TMS,isomer #3	CC(C)=CCC1=C2OC34C(=CC5=C(O[Si](C)(C)C)C3(C/C=C(/C)CO[Si](C)(C)C)OC(C)(C)C4C5)C(=O)C2=C(O)C2=C1OC(C)(C)C=C2	3733.4	Semi standard non polar	33892256
Morellinol,3TMS,isomer #1	CC(C)=CCC1=C2OC34C(=CC5=C(O[Si](C)(C)C)C3(C/C=C(/C)CO[Si](C)(C)C)OC(C)(C)C4C5)C(=O)C2=C(O[Si](C)(C)C)C2=C1OC(C)(C)C=C2	3709.8	Semi standard non polar	33892256
Morellinol,3TMS,isomer #1	CC(C)=CCC1=C2OC34C(=CC5=C(O[Si](C)(C)C)C3(C/C=C(/C)CO[Si](C)(C)C)OC(C)(C)C4C5)C(=O)C2=C(O[Si](C)(C)C)C2=C1OC(C)(C)C=C2	3774.5	Standard non polar	33892256
Morellinol,1TBDMS,isomer #1	CC(C)=CCC1=C2OC34C(=CC5CC3C(C)(C)OC4(C/C=C(/C)CO)C5=O)C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(C)(C)C=C2	4118.8	Semi standard non polar	33892256
Morellinol,1TBDMS,isomer #2	CC(C)=CCC1=C2OC34C(=CC5CC3C(C)(C)OC4(C/C=C(/C)CO[Si](C)(C)C(C)(C)C)C5=O)C(=O)C2=C(O)C2=C1OC(C)(C)C=C2	4110.7	Semi standard non polar	33892256
Morellinol,1TBDMS,isomer #3	CC(C)=CCC1=C2OC34C(=CC5=C(O[Si](C)(C)C(C)(C)C)C3(C/C=C(/C)CO)OC(C)(C)C4C5)C(=O)C2=C(O)C2=C1OC(C)(C)C=C2	4005.9	Semi standard non polar	33892256
Morellinol,2TBDMS,isomer #1	CC(C)=CCC1=C2OC34C(=CC5CC3C(C)(C)OC4(C/C=C(/C)CO[Si](C)(C)C(C)(C)C)C5=O)C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(C)(C)C=C2	4285.8	Semi standard non polar	33892256
Morellinol,2TBDMS,isomer #2	CC(C)=CCC1=C2OC34C(=CC5=C(O[Si](C)(C)C(C)(C)C)C3(C/C=C(/C)CO)OC(C)(C)C4C5)C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(C)(C)C=C2	4192.6	Semi standard non polar	33892256
Morellinol,2TBDMS,isomer #3	CC(C)=CCC1=C2OC34C(=CC5=C(O[Si](C)(C)C(C)(C)C)C3(C/C=C(/C)CO[Si](C)(C)C(C)(C)C)OC(C)(C)C4C5)C(=O)C2=C(O)C2=C1OC(C)(C)C=C2	4172.8	Semi standard non polar	33892256
Morellinol,3TBDMS,isomer #1	CC(C)=CCC1=C2OC34C(=CC5=C(O[Si](C)(C)C(C)(C)C)C3(C/C=C(/C)CO[Si](C)(C)C(C)(C)C)OC(C)(C)C4C5)C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(C)(C)C=C2	4321.0	Semi standard non polar	33892256
Morellinol,3TBDMS,isomer #1	CC(C)=CCC1=C2OC34C(=CC5=C(O[Si](C)(C)C(C)(C)C)C3(C/C=C(/C)CO[Si](C)(C)C(C)(C)C)OC(C)(C)C4C5)C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(C)(C)C=C2	4252.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Morellinol GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-4000290000-2f14c822151e8d417143	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morellinol GC-MS (2 TMS) - 70eV, Positive	splash10-004i-4200009000-aa414681a4ffc4903c4e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morellinol GC-MS ("Morellinol,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morellinol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morellinol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morellinol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morellinol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morellinol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morellinol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morellinol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morellinol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morellinol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morellinol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morellinol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-14	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 - Morellinol 10V, Positive-QTOF	splash10-004j-1010290000-3d90422c1bf3d597c663	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morellinol 20V, Positive-QTOF	splash10-00tr-8030960000-f0bd28720668242e31cf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morellinol 40V, Positive-QTOF	splash10-00yr-7090210000-8a400d752c52c4ae082f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morellinol 10V, Negative-QTOF	splash10-0002-0010190000-4d492b443c100d3d426e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morellinol 20V, Negative-QTOF	splash10-056s-1041390000-a9b56f096113b1bd5c6a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morellinol 40V, Negative-QTOF	splash10-0a4r-1691120000-b773327ab7d753edda36	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morellinol 10V, Negative-QTOF	splash10-0002-0000090000-737d823f041e8a66750c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morellinol 20V, Negative-QTOF	splash10-0002-0000090000-79b3777b6a910150fd7e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morellinol 40V, Negative-QTOF	splash10-014l-6090440000-7be9db8afea08ccb4775	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morellinol 10V, Positive-QTOF	splash10-0002-0000290000-5d701f016df508faa0c5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morellinol 20V, Positive-QTOF	splash10-0005-0000790000-3a18ed2a224629ca79be	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morellinol 40V, Positive-QTOF	splash10-0a4u-7000930000-7681e3c2d27ba603b243	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB012716

KNApSAcK ID

Not Available

Chemspider ID

64498

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tocofersolan

METLIN ID

Not Available

PubChem Compound

71406

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Morellinol (HMDB0034352)

MOL for HMDB0034352 (Morellinol)

3D MOL for HMDB0034352 (Morellinol)

3D SDF for HMDB0034352 (Morellinol)

3D-SDF for HMDB0034352 (Morellinol)

PDB for HMDB0034352 (Morellinol)

3D PDB for HMDB0034352 (Morellinol)

SMILES for HMDB0034352 (Morellinol)

INCHI for HMDB0034352 (Morellinol)

Structure for HMDB0034352 (Morellinol)

3D Structure for HMDB0034352 (Morellinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra