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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 08:57:22 UTC

Update Date

2021-09-24 08:57:22 UTC

HMDB ID

HMDB0304329

Secondary Accession Numbers

None

Metabolite Identification

Common Name

demethylphylloquinol

Description

Demethylphylloquinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Demethylphylloquinol can be found in a number of food items such as elliott's blueberry, white lupine, cornmint, and calabash, which makes demethylphylloquinol a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533005141521442D          

 32 33  0  0  0  0            999 V2000
   -7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 30  1  0  0  0  0
  6 31  1  0  0  0  0
  2 32  1  0  0  0  0
M  END

HMDB0304329
     RDKit          3D
demethylphylloquinol
 78 79  0  0  0  0  0  0  0  0999 V2000
    0.9616   -0.6404    4.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159   -0.0122    3.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4979    1.4732    2.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021    2.1578    1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0007    1.8086    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    2.4769   -0.9773 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0736    1.1932   -1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533005141521442D          

 32 33  0  0  0  0            999 V2000
   -7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0304329

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)=CCC1=C(O)C2=C(C=CC=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O2/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29(31)27-17-6-7-18-28(27)30(26)32/h6-7,17-19,21-24,31-32H,8-16,20H2,1-5H3

> <INCHI_KEY>
AEFNZGGBWOQYID-UHFFFAOYSA-N

> <FORMULA>
C30H46O2

> <MOLECULAR_WEIGHT>
438.696

> <EXACT_MASS>
438.349780721

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
56.204242067885914

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,7,11,15-tetramethylhexadec-2-en-1-yl)naphthalene-1,4-diol

> <ALOGPS_LOGP>
8.93

> <JCHEM_LOGP>
10.280040197666668

> <ALOGPS_LOGS>
-6.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.021129294454848

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.161111924896902

> <JCHEM_PKA_STRONGEST_BASIC>
-6.010225267237279

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
139.5706

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.45e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,7,11,15-tetramethylhexadec-2-en-1-yl)naphthalene-1,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304329
     RDKit          3D
demethylphylloquinol
 78 79  0  0  0  0  0  0  0  0999 V2000
    0.9616   -0.6404    4.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159   -0.0122    3.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138    0.9958    4.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058    1.8340    3.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4979    1.4732    2.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021    2.1578    1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0007    1.8086    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    2.4769   -0.9773 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9094    0.7816    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6077    0.4435   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5228   -0.5837   -0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7131   -1.2552    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0290   -0.9253    1.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1022    0.1105    1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4240    0.4229    2.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540   -0.2777    3.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931   -0.6691    2.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110   -0.5767    1.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085    0.8768    1.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825    1.1927    0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    0.5999    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006    0.7967   -0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736    1.1932   -1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3053    0.9056   -2.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1938   -0.5398   -2.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442   -0.6697   -4.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9837   -1.4858   -2.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4522   -1.3043   -2.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2226   -1.3664   -3.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7221   -1.1988   -3.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2611   -2.2786   -2.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0734    0.1346   -2.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551   -1.7298    4.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939   -0.4131    5.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064   -0.2288    4.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874    1.3065    5.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5682    1.9311    4.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856    2.8926    3.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784    2.9630    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689    3.2305   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4340    0.9956   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668   -0.8463   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4307   -2.0790    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1832   -1.4581    2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -0.0722    4.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832   -0.2119    1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -1.7508    2.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505   -1.1002    0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1895   -1.0798    2.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397    1.3942    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654    1.3460    2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7862    2.3126    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6531    0.4452    2.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061   -0.3764    1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313    1.2505    1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -0.2732   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929    1.3714   -1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596    2.2853   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8663    0.7323   -0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337    1.4966   -3.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3604    1.2087   -2.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053   -0.8803   -2.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539   -0.7242   -4.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554   -1.5987   -4.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998    0.2630   -4.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036   -1.5512   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978   -2.5148   -2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300   -2.1761   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7252   -0.4238   -1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9193   -0.5320   -4.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0862   -2.3048   -3.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2433   -1.2858   -4.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0743   -2.0531   -1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8685   -3.2838   -2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3718   -2.3510   -2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6254    0.9872   -3.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8867    0.2084   -1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1782    0.2580   -2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 15  5  1  0
 14  9  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  6 39  1  0
  8 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0     -13.337 -18.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003 -17.710   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336 -17.710   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002 -18.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668 -17.710   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001 -17.710   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334 -17.710   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334 -17.710   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001 -17.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668 -17.710   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002 -20.020   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336 -22.330   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.669 -20.020   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003 -17.710   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337 -20.020   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336 -17.710   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   31                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   30                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   23   29   18                                                  
CONECT   29   28                                                            
CONECT   30   15                                                            
CONECT   31    6                                                            
CONECT   32    2                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

COMPND    HMDB0304329
HETATM    1  C1  UNL     1       0.962  -0.640   4.502  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.116  -0.012   3.679  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.714   0.996   4.203  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.806   1.834   3.773  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.498   1.473   2.553  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.302   2.158   1.345  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.001   1.809   0.230  1.00  0.00           C  
HETATM    8  O1  UNL     1       4.819   2.477  -0.977  1.00  0.00           O  
HETATM    9  C8  UNL     1       5.909   0.782   0.264  1.00  0.00           C  
HETATM   10  C9  UNL     1       6.608   0.443  -0.902  1.00  0.00           C  
HETATM   11  C10 UNL     1       7.523  -0.584  -0.909  1.00  0.00           C  
HETATM   12  C11 UNL     1       7.713  -1.255   0.280  1.00  0.00           C  
HETATM   13  C12 UNL     1       7.029  -0.925   1.426  1.00  0.00           C  
HETATM   14  C13 UNL     1       6.102   0.111   1.445  1.00  0.00           C  
HETATM   15  C14 UNL     1       5.424   0.423   2.597  1.00  0.00           C  
HETATM   16  O2  UNL     1       5.654  -0.278   3.746  1.00  0.00           O  
HETATM   17  C15 UNL     1       2.293  -0.669   2.380  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.911  -0.577   1.664  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.609   0.877   1.517  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.682   1.193   0.832  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.834   0.600   1.573  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.701   0.797  -0.640  1.00  0.00           C  
HETATM   23  C21 UNL     1      -2.074   1.193  -1.147  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.305   0.906  -2.585  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.194  -0.540  -2.983  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.444  -0.670  -4.458  1.00  0.00           C  
HETATM   27  C25 UNL     1      -2.984  -1.486  -2.162  1.00  0.00           C  
HETATM   28  C26 UNL     1      -4.452  -1.304  -2.078  1.00  0.00           C  
HETATM   29  C27 UNL     1      -5.223  -1.366  -3.344  1.00  0.00           C  
HETATM   30  C28 UNL     1      -6.722  -1.199  -3.111  1.00  0.00           C  
HETATM   31  C29 UNL     1      -7.261  -2.279  -2.211  1.00  0.00           C  
HETATM   32  C30 UNL     1      -7.073   0.135  -2.530  1.00  0.00           C  
HETATM   33  H1  UNL     1       1.055  -1.730   4.353  1.00  0.00           H  
HETATM   34  H2  UNL     1       1.194  -0.413   5.539  1.00  0.00           H  
HETATM   35  H3  UNL     1       0.006  -0.229   4.186  1.00  0.00           H  
HETATM   36  H4  UNL     1       2.287   1.306   5.252  1.00  0.00           H  
HETATM   37  H5  UNL     1       4.568   1.931   4.626  1.00  0.00           H  
HETATM   38  H6  UNL     1       3.386   2.893   3.647  1.00  0.00           H  
HETATM   39  H7  UNL     1       3.578   2.963   1.353  1.00  0.00           H  
HETATM   40  H8  UNL     1       4.169   3.230  -1.034  1.00  0.00           H  
HETATM   41  H9  UNL     1       6.434   0.996  -1.826  1.00  0.00           H  
HETATM   42  H10 UNL     1       8.067  -0.846  -1.804  1.00  0.00           H  
HETATM   43  H11 UNL     1       8.431  -2.079   0.312  1.00  0.00           H  
HETATM   44  H12 UNL     1       7.183  -1.458   2.369  1.00  0.00           H  
HETATM   45  H13 UNL     1       5.166  -0.072   4.612  1.00  0.00           H  
HETATM   46  H14 UNL     1       2.983  -0.212   1.688  1.00  0.00           H  
HETATM   47  H15 UNL     1       2.531  -1.751   2.527  1.00  0.00           H  
HETATM   48  H16 UNL     1       0.950  -1.100   0.703  1.00  0.00           H  
HETATM   49  H17 UNL     1       0.190  -1.080   2.313  1.00  0.00           H  
HETATM   50  H18 UNL     1       1.440   1.394   0.961  1.00  0.00           H  
HETATM   51  H19 UNL     1       0.565   1.346   2.516  1.00  0.00           H  
HETATM   52  H20 UNL     1      -0.786   2.313   0.875  1.00  0.00           H  
HETATM   53  H21 UNL     1      -1.653   0.445   2.634  1.00  0.00           H  
HETATM   54  H22 UNL     1      -2.106  -0.376   1.080  1.00  0.00           H  
HETATM   55  H23 UNL     1      -2.731   1.251   1.449  1.00  0.00           H  
HETATM   56  H24 UNL     1      -0.499  -0.273  -0.696  1.00  0.00           H  
HETATM   57  H25 UNL     1       0.093   1.371  -1.162  1.00  0.00           H  
HETATM   58  H26 UNL     1      -2.160   2.285  -1.000  1.00  0.00           H  
HETATM   59  H27 UNL     1      -2.866   0.732  -0.508  1.00  0.00           H  
HETATM   60  H28 UNL     1      -1.634   1.497  -3.225  1.00  0.00           H  
HETATM   61  H29 UNL     1      -3.360   1.209  -2.812  1.00  0.00           H  
HETATM   62  H30 UNL     1      -1.105  -0.880  -2.848  1.00  0.00           H  
HETATM   63  H31 UNL     1      -1.454  -0.724  -4.988  1.00  0.00           H  
HETATM   64  H32 UNL     1      -2.955  -1.599  -4.727  1.00  0.00           H  
HETATM   65  H33 UNL     1      -2.900   0.263  -4.859  1.00  0.00           H  
HETATM   66  H34 UNL     1      -2.504  -1.551  -1.145  1.00  0.00           H  
HETATM   67  H35 UNL     1      -2.798  -2.515  -2.599  1.00  0.00           H  
HETATM   68  H36 UNL     1      -4.830  -2.176  -1.447  1.00  0.00           H  
HETATM   69  H37 UNL     1      -4.725  -0.424  -1.446  1.00  0.00           H  
HETATM   70  H38 UNL     1      -4.919  -0.532  -4.035  1.00  0.00           H  
HETATM   71  H39 UNL     1      -5.086  -2.305  -3.906  1.00  0.00           H  
HETATM   72  H40 UNL     1      -7.243  -1.286  -4.091  1.00  0.00           H  
HETATM   73  H41 UNL     1      -7.074  -2.053  -1.137  1.00  0.00           H  
HETATM   74  H42 UNL     1      -6.869  -3.284  -2.465  1.00  0.00           H  
HETATM   75  H43 UNL     1      -8.372  -2.351  -2.322  1.00  0.00           H  
HETATM   76  H44 UNL     1      -6.625   0.987  -3.097  1.00  0.00           H  
HETATM   77  H45 UNL     1      -6.887   0.208  -1.439  1.00  0.00           H  
HETATM   78  H46 UNL     1      -8.178   0.258  -2.653  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    3   17
CONECT    3    4   36
CONECT    4    5   37   38
CONECT    5    6    6   15
CONECT    6    7   39
CONECT    7    8    9    9
CONECT    8   40
CONECT    9   10   14
CONECT   10   11   11   41
CONECT   11   12   42
CONECT   12   13   13   43
CONECT   13   14   44
CONECT   14   15   15
CONECT   15   16
CONECT   16   45
CONECT   17   18   46   47
CONECT   18   19   48   49
CONECT   19   20   50   51
CONECT   20   21   22   52
CONECT   21   53   54   55
CONECT   22   23   56   57
CONECT   23   24   58   59
CONECT   24   25   60   61
CONECT   25   26   27   62
CONECT   26   63   64   65
CONECT   27   28   66   67
CONECT   28   29   68   69
CONECT   29   30   70   71
CONECT   30   31   32   72
CONECT   31   73   74   75
CONECT   32   76   77   78
END

HMDB0304329
     RDKit          3D
demethylphylloquinol
 78 79  0  0  0  0  0  0  0  0999 V2000
    0.9616   -0.6404    4.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159   -0.0122    3.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138    0.9958    4.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058    1.8340    3.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4979    1.4732    2.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021    2.1578    1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0007    1.8086    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    2.4769   -0.9773 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9094    0.7816    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6077    0.4435   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5228   -0.5837   -0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7131   -1.2552    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0290   -0.9253    1.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1022    0.1105    1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4240    0.4229    2.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540   -0.2777    3.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931   -0.6691    2.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110   -0.5767    1.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085    0.8768    1.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825    1.1927    0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    0.5999    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006    0.7967   -0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736    1.1932   -1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3053    0.9056   -2.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1938   -0.5398   -2.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442   -0.6697   -4.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9837   -1.4858   -2.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4522   -1.3043   -2.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2226   -1.3664   -3.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7221   -1.1988   -3.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2611   -2.2786   -2.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0734    0.1346   -2.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551   -1.7298    4.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939   -0.4131    5.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064   -0.2288    4.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874    1.3065    5.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5682    1.9311    4.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856    2.8926    3.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784    2.9630    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689    3.2305   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4340    0.9956   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668   -0.8463   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4307   -2.0790    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1832   -1.4581    2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -0.0722    4.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832   -0.2119    1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -1.7508    2.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505   -1.1002    0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1895   -1.0798    2.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397    1.3942    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654    1.3460    2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7862    2.3126    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6531    0.4452    2.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061   -0.3764    1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313    1.2505    1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -0.2732   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929    1.3714   -1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596    2.2853   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8663    0.7323   -0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337    1.4966   -3.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3604    1.2087   -2.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053   -0.8803   -2.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539   -0.7242   -4.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554   -1.5987   -4.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998    0.2630   -4.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036   -1.5512   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978   -2.5148   -2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300   -2.1761   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7252   -0.4238   -1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9193   -0.5320   -4.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0862   -2.3048   -3.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2433   -1.2858   -4.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0743   -2.0531   -1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8685   -3.2838   -2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3718   -2.3510   -2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6254    0.9872   -3.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8867    0.2084   -1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1782    0.2580   -2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 15  5  1  0
 14  9  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  6 39  1  0
  8 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₄₆O₂

Average Molecular Weight

438.696

Monoisotopic Molecular Weight

438.349780721

IUPAC Name

2-(3,7,11,15-tetramethylhexadec-2-en-1-yl)naphthalene-1,4-diol

Traditional Name

2-(3,7,11,15-tetramethylhexadec-2-en-1-yl)naphthalene-1,4-diol

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)CCCC(C)CCCC(C)=CCC1=C(O)C2=C(C=CC=C2)C(O)=C1

InChI Identifier

InChI=1S/C30H46O2/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29(31)27-17-6-7-18-28(27)30(26)32/h6-7,17-19,21-24,31-32H,8-16,20H2,1-5H3

InChI Key

AEFNZGGBWOQYID-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Prenylbenzoquinol
1-naphthol
Naphthalene
Hydroquinone
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Phylloquinol Biosynthesis (PathBank: SMP0012040)

Role

Not Available

Physical Properties

State

Not Available

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
logP	8.93	ALOGPS
logP	10.28	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	9.16	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	139.57 m³·mol⁻¹	ChemAxon
Polarizability	56.2 Å³	ChemAxon
Number of Rings	2	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
AllCCS	[M+H]+	219.701	32859911
AllCCS	[M+H-H2O]+	217.604	32859911
AllCCS	[M+Na]+	222.183	32859911
AllCCS	[M+NH4]+	221.631	32859911
AllCCS	[M-H]-	214.159	32859911
AllCCS	[M+Na-2H]-	216.824	32859911
AllCCS	[M+HCOO]-	219.916	32859911
DeepCCS	[M+H]+	224.838	30932474
DeepCCS	[M-H]-	221.499	30932474
DeepCCS	[M-2H]-	257.361	30932474
DeepCCS	[M+Na]+	233.653	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - demethylphylloquinol 10V, Positive-QTOF	splash10-000i-0232900000-5906dc93f76d3e889729	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - demethylphylloquinol 20V, Positive-QTOF	splash10-00xs-4982300000-c3a874ad2f6b9dfa59f1	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - demethylphylloquinol 40V, Positive-QTOF	splash10-0c00-8983300000-f122f4c045c508acf940	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - demethylphylloquinol 10V, Negative-QTOF	splash10-000i-0000900000-10d98a2029e3c01e4cc3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - demethylphylloquinol 20V, Negative-QTOF	splash10-000i-0000900000-382498d0a940852625fb	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - demethylphylloquinol 40V, Negative-QTOF	splash10-0a4i-1921300000-ff5061b14da64de1a8ca	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - demethylphylloquinol 10V, Positive-QTOF	splash10-000i-0001900000-f5cbd7ffc0e3f7e5ec9c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - demethylphylloquinol 20V, Positive-QTOF	splash10-059j-6915000000-02e460733bd7348624c8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - demethylphylloquinol 40V, Positive-QTOF	splash10-08mj-4920000000-65e6c700d04a89175496	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - demethylphylloquinol 10V, Negative-QTOF	splash10-000i-0000900000-c5b5a44330ecbfcc21f4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - demethylphylloquinol 20V, Negative-QTOF	splash10-000i-0100900000-d7eb184ab09b74c94604	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - demethylphylloquinol 40V, Negative-QTOF	splash10-052r-0945200000-1263760bd422eabd0d30	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB030813

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53638245

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

Not Available

Showing metabocard for demethylphylloquinol (HMDB0304329)

MOL for HMDB0304329 (demethylphylloquinol)

3D MOL for HMDB0304329 (demethylphylloquinol)

3D SDF for HMDB0304329 (demethylphylloquinol)

3D-SDF for HMDB0304329 (demethylphylloquinol)

PDB for HMDB0304329 (demethylphylloquinol)

3D PDB for HMDB0304329 (demethylphylloquinol)

SMILES for HMDB0304329 (demethylphylloquinol)

INCHI for HMDB0304329 (demethylphylloquinol)

Structure for HMDB0304329 (demethylphylloquinol)

3D Structure for HMDB0304329 (demethylphylloquinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra