MiMeDB: Showing metabocard for Phylloquinol (MMDBc0049786)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:42:35 UTC

Update Date

2025-01-16 21:57:05 UTC

Metabolite ID

MMDBc0049786

Metabolite Identification

Common Name

Phylloquinol

Description

This compound belongs to the family of Diterpenes. These are terpene compounds formed by four isoprene units.

Structure

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


  Mrv1652309042000302D          

 33 34  0  0  1  0            999 V2000
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0025    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 12  1  0  0  0  0
  3  1  2  0  0  0  0
  3  4  1  0  0  0  0
  4 11  1  0  0  0  0
  3  5  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  7 13  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  9  2  0  0  0  0
  9 33  1  0  0  0  0
  6 10  2  0  0  0  0
  8 10  1  0  0  0  0
 13 32  1  0  0  0  0
 32 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END

HMDB0004198
     RDKit          3D
Phylloquinol
 81 82  0  0  0  0  0  0  0  0999 V2000
    2.8700    1.3398    1.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9970    0.0061    1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1601   -0.3612    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3465    0.4714    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9720    0.3598   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5333    1.0058   -2.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3602    1.8977   -1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    0.8403   -3.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7350    1.4986   -4.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2708    0.0144   -3.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9098   -0.1629   -4.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0024   -0.9880   -4.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4529   -1.6414   -3.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8209   -1.4741   -2.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7129   -0.6340   -2.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0910   -0.4850   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5397   -1.1371    0.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -0.9641    0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792   -1.3771    2.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -0.3386    3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003    0.2499    2.2382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2428    1.3191    3.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365   -0.8597    1.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066   -0.5194    1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6895    0.4480    1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8061    0.5570    0.5656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2251    1.0584   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0336    1.2047    1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1217    1.3743    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7698    0.2555   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5312   -0.7636    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0859   -1.7459   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7474   -1.6644    1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206    1.6727    1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635    1.3689    2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231    2.1439    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155   -1.3926    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342    1.5340    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    0.0659    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173    1.6787   -1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955    1.7122   -2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    2.9687   -2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9517    2.1217   -4.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5440    0.3599   -5.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4878   -1.1171   -5.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3079   -2.2972   -3.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1725   -1.9887   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -1.7627    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -1.8754    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310   -0.5021    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386   -1.8098    2.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498   -2.2821    2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240   -0.8644    3.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406    0.4861    3.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    0.7791    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    2.2906    2.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816    1.5467    3.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087    0.9441    3.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441   -1.6957    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912   -1.2689    2.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -0.0941    0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2363   -1.4886    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2758    1.4674    1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1777    0.0307    2.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0537   -0.5346    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8188    0.2062   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    1.7860   -0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0586    1.4581   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7181    2.2632    1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3961    0.7812    1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8622    2.1425   -0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9444    1.9432    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0720   -0.3042   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4995    0.7087   -1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4629   -0.3853    0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7088   -1.1307   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2151   -2.1167   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6793   -2.4881   -0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7842   -1.9825    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2981   -2.6340    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5848   -1.2291    2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 16  5  1  0
 15 10  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  9 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  6
 22 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
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 27 67  1  0
 27 68  1  0
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 28 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
M  END


  Mrv1652309042000302D          

 33 34  0  0  1  0            999 V2000
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0025    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0049786

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(O)C2=C(C=CC=C2)C(O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24,32-33H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1

> <INCHI_KEY>
BUFJIHPUGZHTHL-NKFFZRIASA-N

> <FORMULA>
C31H48O2

> <MOLECULAR_WEIGHT>
452.7116

> <EXACT_MASS>
452.36543078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
56.9145022523942

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-diol

> <ALOGPS_LOGP>
9.00

> <JCHEM_LOGP>
10.793461587000001

> <ALOGPS_LOGS>
-6.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.295748341144826

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.384535443373217

> <JCHEM_PKA_STRONGEST_BASIC>
-5.995354564344162

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
144.6118

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.70e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vitamin K hydroquinone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004198
     RDKit          3D
Phylloquinol
 81 82  0  0  0  0  0  0  0  0999 V2000
    2.8700    1.3398    1.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9970    0.0061    1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1601   -0.3612    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3465    0.4714    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9720    0.3598   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5333    1.0058   -2.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3602    1.8977   -1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    0.8403   -3.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7350    1.4986   -4.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2708    0.0144   -3.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9098   -0.1629   -4.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0024   -0.9880   -4.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4529   -1.6414   -3.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8209   -1.4741   -2.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7129   -0.6340   -2.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0910   -0.4850   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5397   -1.1371    0.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -0.9641    0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792   -1.3771    2.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -0.3386    3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003    0.2499    2.2382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2428    1.3191    3.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365   -0.8597    1.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066   -0.5194    1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6895    0.4480    1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8061    0.5570    0.5656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2251    1.0584   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0336    1.2047    1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1217    1.3743    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7698    0.2555   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5312   -0.7636    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0859   -1.7459   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7474   -1.6644    1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206    1.6727    1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635    1.3689    2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231    2.1439    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155   -1.3926    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342    1.5340    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    0.0659    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173    1.6787   -1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955    1.7122   -2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    2.9687   -2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9517    2.1217   -4.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5440    0.3599   -5.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4878   -1.1171   -5.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3079   -2.2972   -3.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1725   -1.9887   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -1.7627    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -1.8754    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310   -0.5021    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386   -1.8098    2.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498   -2.2821    2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240   -0.8644    3.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406    0.4861    3.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    0.7791    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    2.2906    2.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816    1.5467    3.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087    0.9441    3.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441   -1.6957    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912   -1.2689    2.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -0.0941    0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2363   -1.4886    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2758    1.4674    1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1777    0.0307    2.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0537   -0.5346    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8188    0.2062   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    1.7860   -0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0586    1.4581   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7181    2.2632    1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3961    0.7812    1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8622    2.1425   -0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9444    1.9432    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0720   -0.3042   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4995    0.7087   -1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4629   -0.3853    0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7088   -1.1307   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2151   -2.1167   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6793   -2.4881   -0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7842   -1.9825    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2981   -2.6340    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5848   -1.2291    2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 16  5  1  0
 15 10  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  9 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  6
 22 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  6
 27 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0       0.000  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334   3.080   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003   3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.671   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.004   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.338   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.671   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.338   3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.005   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.339   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.673   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.673   3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      24.006   0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -1.540   0.000  0.00  0.00           C+0
CONECT    1    2    3    6                                                  
CONECT    2    1   12    9                                                  
CONECT    3    1    4    5                                                  
CONECT    4    3   11    7                                                  
CONECT    5    3    8                                                       
CONECT    6    1   10                                                       
CONECT    7    4   13    9                                                  
CONECT    8    5   10                                                       
CONECT    9    7    2   33                                                  
CONECT   10    6    8                                                       
CONECT   11    4                                                            
CONECT   12    2                                                            
CONECT   13    7   32                                                       
CONECT   14   32   15   16                                                  
CONECT   15   14   17                                                       
CONECT   16   14                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   22                                                       
CONECT   21   19                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   27                                                       
CONECT   26   24                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   13   14                                                       
CONECT   33    9                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   68    0
END

COMPND    HMDB0004198
HETATM    1  C1  UNL     1       2.870   1.340   1.621  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.997   0.006   1.030  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.160  -0.361   0.491  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.347   0.471   0.427  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.972   0.360  -0.911  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.533   1.006  -2.029  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.360   1.898  -1.980  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.176   0.840  -3.270  1.00  0.00           C  
HETATM    9  O1  UNL     1       5.735   1.499  -4.408  1.00  0.00           O  
HETATM   10  C9  UNL     1       7.271   0.014  -3.377  1.00  0.00           C  
HETATM   11  C10 UNL     1       7.910  -0.163  -4.603  1.00  0.00           C  
HETATM   12  C11 UNL     1       9.002  -0.988  -4.750  1.00  0.00           C  
HETATM   13  C12 UNL     1       9.453  -1.641  -3.639  1.00  0.00           C  
HETATM   14  C13 UNL     1       8.821  -1.474  -2.397  1.00  0.00           C  
HETATM   15  C14 UNL     1       7.713  -0.634  -2.261  1.00  0.00           C  
HETATM   16  C15 UNL     1       7.091  -0.485  -1.021  1.00  0.00           C  
HETATM   17  O2  UNL     1       7.540  -1.137   0.084  1.00  0.00           O  
HETATM   18  C16 UNL     1       1.853  -0.964   0.997  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.279  -1.377   2.284  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.575  -0.339   3.053  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.600   0.250   2.238  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.243   1.319   3.138  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.536  -0.860   1.904  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.707  -0.519   1.076  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.689   0.448   1.640  1.00  0.00           C  
HETATM   26  C24 UNL     1      -4.806   0.557   0.566  1.00  0.00           C  
HETATM   27  C25 UNL     1      -4.225   1.058  -0.694  1.00  0.00           C  
HETATM   28  C26 UNL     1      -6.034   1.205   1.062  1.00  0.00           C  
HETATM   29  C27 UNL     1      -7.122   1.374   0.090  1.00  0.00           C  
HETATM   30  C28 UNL     1      -7.770   0.256  -0.579  1.00  0.00           C  
HETATM   31  C29 UNL     1      -8.531  -0.764   0.158  1.00  0.00           C  
HETATM   32  C30 UNL     1      -9.086  -1.746  -0.916  1.00  0.00           C  
HETATM   33  C31 UNL     1      -7.747  -1.664   1.074  1.00  0.00           C  
HETATM   34  H1  UNL     1       1.821   1.673   1.570  1.00  0.00           H  
HETATM   35  H2  UNL     1       3.164   1.369   2.699  1.00  0.00           H  
HETATM   36  H3  UNL     1       3.423   2.144   1.065  1.00  0.00           H  
HETATM   37  H4  UNL     1       4.215  -1.393   0.058  1.00  0.00           H  
HETATM   38  H5  UNL     1       5.234   1.534   0.696  1.00  0.00           H  
HETATM   39  H6  UNL     1       6.074   0.066   1.200  1.00  0.00           H  
HETATM   40  H7  UNL     1       3.717   1.679  -1.120  1.00  0.00           H  
HETATM   41  H8  UNL     1       3.696   1.712  -2.879  1.00  0.00           H  
HETATM   42  H9  UNL     1       4.646   2.969  -2.068  1.00  0.00           H  
HETATM   43  H10 UNL     1       4.952   2.122  -4.292  1.00  0.00           H  
HETATM   44  H11 UNL     1       7.544   0.360  -5.489  1.00  0.00           H  
HETATM   45  H12 UNL     1       9.488  -1.117  -5.707  1.00  0.00           H  
HETATM   46  H13 UNL     1      10.308  -2.297  -3.709  1.00  0.00           H  
HETATM   47  H14 UNL     1       9.173  -1.989  -1.535  1.00  0.00           H  
HETATM   48  H15 UNL     1       8.280  -1.763   0.231  1.00  0.00           H  
HETATM   49  H16 UNL     1       2.218  -1.875   0.435  1.00  0.00           H  
HETATM   50  H17 UNL     1       1.031  -0.502   0.380  1.00  0.00           H  
HETATM   51  H18 UNL     1       2.139  -1.810   2.928  1.00  0.00           H  
HETATM   52  H19 UNL     1       0.650  -2.282   2.130  1.00  0.00           H  
HETATM   53  H20 UNL     1       0.124  -0.864   3.957  1.00  0.00           H  
HETATM   54  H21 UNL     1       1.141   0.486   3.467  1.00  0.00           H  
HETATM   55  H22 UNL     1      -0.244   0.779   1.339  1.00  0.00           H  
HETATM   56  H23 UNL     1      -1.346   2.291   2.633  1.00  0.00           H  
HETATM   57  H24 UNL     1      -0.482   1.547   3.960  1.00  0.00           H  
HETATM   58  H25 UNL     1      -2.109   0.944   3.685  1.00  0.00           H  
HETATM   59  H26 UNL     1      -0.944  -1.696   1.404  1.00  0.00           H  
HETATM   60  H27 UNL     1      -1.891  -1.269   2.905  1.00  0.00           H  
HETATM   61  H28 UNL     1      -2.331  -0.094   0.076  1.00  0.00           H  
HETATM   62  H29 UNL     1      -3.236  -1.489   0.774  1.00  0.00           H  
HETATM   63  H30 UNL     1      -3.276   1.467   1.780  1.00  0.00           H  
HETATM   64  H31 UNL     1      -4.178   0.031   2.538  1.00  0.00           H  
HETATM   65  H32 UNL     1      -5.054  -0.535   0.390  1.00  0.00           H  
HETATM   66  H33 UNL     1      -3.819   0.206  -1.283  1.00  0.00           H  
HETATM   67  H34 UNL     1      -3.403   1.786  -0.608  1.00  0.00           H  
HETATM   68  H35 UNL     1      -5.059   1.458  -1.344  1.00  0.00           H  
HETATM   69  H36 UNL     1      -5.718   2.263   1.361  1.00  0.00           H  
HETATM   70  H37 UNL     1      -6.396   0.781   1.997  1.00  0.00           H  
HETATM   71  H38 UNL     1      -6.862   2.143  -0.715  1.00  0.00           H  
HETATM   72  H39 UNL     1      -7.944   1.943   0.651  1.00  0.00           H  
HETATM   73  H40 UNL     1      -7.072  -0.304  -1.290  1.00  0.00           H  
HETATM   74  H41 UNL     1      -8.499   0.709  -1.338  1.00  0.00           H  
HETATM   75  H42 UNL     1      -9.463  -0.385   0.648  1.00  0.00           H  
HETATM   76  H43 UNL     1      -9.709  -1.131  -1.621  1.00  0.00           H  
HETATM   77  H44 UNL     1      -8.215  -2.117  -1.466  1.00  0.00           H  
HETATM   78  H45 UNL     1      -9.679  -2.488  -0.381  1.00  0.00           H  
HETATM   79  H46 UNL     1      -6.784  -1.982   0.654  1.00  0.00           H  
HETATM   80  H47 UNL     1      -8.298  -2.634   1.246  1.00  0.00           H  
HETATM   81  H48 UNL     1      -7.585  -1.229   2.079  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    3   18
CONECT    3    4   37
CONECT    4    5   38   39
CONECT    5    6    6   16
CONECT    6    7    8
CONECT    7   40   41   42
CONECT    8    9   10   10
CONECT    9   43
CONECT   10   11   15
CONECT   11   12   12   44
CONECT   12   13   45
CONECT   13   14   14   46
CONECT   14   15   47
CONECT   15   16   16
CONECT   16   17
CONECT   17   48
CONECT   18   19   49   50
CONECT   19   20   51   52
CONECT   20   21   53   54
CONECT   21   22   23   55
CONECT   22   56   57   58
CONECT   23   24   59   60
CONECT   24   25   61   62
CONECT   25   26   63   64
CONECT   26   27   28   65
CONECT   27   66   67   68
CONECT   28   29   69   70
CONECT   29   30   71   72
CONECT   30   31   73   74
CONECT   31   32   33   75
CONECT   32   76   77   78
CONECT   33   79   80   81
END

HMDB0004198
     RDKit          3D
Phylloquinol
 81 82  0  0  0  0  0  0  0  0999 V2000
    2.8700    1.3398    1.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9970    0.0061    1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1601   -0.3612    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3465    0.4714    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9720    0.3598   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5333    1.0058   -2.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3602    1.8977   -1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    0.8403   -3.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7350    1.4986   -4.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2708    0.0144   -3.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9098   -0.1629   -4.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0024   -0.9880   -4.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4529   -1.6414   -3.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8209   -1.4741   -2.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7129   -0.6340   -2.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0910   -0.4850   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5397   -1.1371    0.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -0.9641    0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792   -1.3771    2.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -0.3386    3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003    0.2499    2.2382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2428    1.3191    3.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365   -0.8597    1.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066   -0.5194    1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6895    0.4480    1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8061    0.5570    0.5656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2251    1.0584   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0336    1.2047    1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1217    1.3743    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7698    0.2555   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5312   -0.7636    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0859   -1.7459   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7474   -1.6644    1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206    1.6727    1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635    1.3689    2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231    2.1439    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155   -1.3926    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342    1.5340    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    0.0659    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173    1.6787   -1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955    1.7122   -2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    2.9687   -2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9517    2.1217   -4.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5440    0.3599   -5.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4878   -1.1171   -5.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3079   -2.2972   -3.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1725   -1.9887   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -1.7627    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -1.8754    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310   -0.5021    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386   -1.8098    2.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498   -2.2821    2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240   -0.8644    3.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406    0.4861    3.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    0.7791    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    2.2906    2.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816    1.5467    3.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087    0.9441    3.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441   -1.6957    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912   -1.2689    2.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -0.0941    0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2363   -1.4886    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2758    1.4674    1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1777    0.0307    2.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0537   -0.5346    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8188    0.2062   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    1.7860   -0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0586    1.4581   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7181    2.2632    1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3961    0.7812    1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8622    2.1425   -0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9444    1.9432    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0720   -0.3042   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4995    0.7087   -1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4629   -0.3853    0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7088   -1.1307   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2151   -2.1167   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6793   -2.4881   -0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7842   -1.9825    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2981   -2.6340    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5848   -1.2291    2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 16  5  1  0
 15 10  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  9 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  6
 22 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  6
 27 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
M  END

Synonyms

Value	Source
Phytonadiol	ChEBI
Vitamin K hydroquinone	ChEBI
Vitamin K1 hydroquinone	ChEBI
Reduced vitamin K1	HMDB
Dihydrovitamin K1	HMDB
Dihydroxyvitamin K	HMDB
Reduced vitamin K	HMDB
[R-[R,r-(e)]]-2-methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-1,4-naphthalenediol	HMDB
2-Methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl]-1,4-naphthalenediol	HMDB
(e)-2-Methyl-3-phytyl-1,4-naphthalenediol	HMDB
2-Methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]-1,4-naphthalenediol	HMDB
2-Methyl-3-phytyl-1,4-naphthohydroquinone	HMDB
Dihydro-phylloquinone	HMDB
Reduced phylloquinone	HMDB
Α-phyllohydroquinone	HMDB
alpha-Phyllohydroquinone	HMDB
Phylloquinol	HMDB

Molecular Formula

C₃₁H₄₈O₂

Average Mass

452.7116

Monoisotopic Mass

452.36543078

IUPAC Name

2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-diol

Traditional Name

vitamin K hydroquinone

CAS Registry Number

572-96-3

SMILES

CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(O)C2=C(C=CC=C2)C(O)=C1C

InChI Identifier

InChI=1S/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24,32-33H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1

InChI Key

BUFJIHPUGZHTHL-NKFFZRIASA-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
Benzenoid
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

polyprenylhydroquinone (CHEBI:28433 )
Vitamin K (LMPR02030030 )

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	4.7e-05 g/L	ALOGPS
logP	9	ALOGPS
logP	10.79	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	9.38	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	144.61 m³·mol⁻¹	ChemAxon
Polarizability	56.91 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-7985400000-4cfe604c94178a729cf3	2017-09-20	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-001i-3202290000-25d2205e065a0bc3f3c6	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0231900000-da7eef794d2e18b29e5e	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05ra-4894400000-0c348ad8b15b7a428570	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9772200000-7096132ee959664099b9	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000900000-dddf4ff7cce1cd10e63d	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0000900000-0e62002f1cd3fa58a876	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-1922500000-1cdb8ac94dc6ec135bc1	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0213900000-8b373faac5ad9f297e5b	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4s-9606200000-8fc6ca059ad0776f02f1	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053b-9640000000-1310e158a977feb080ac	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000900000-ce8af0c741feb6e6a8a1	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udr-0510900000-67cf209cf7be0a03a70a	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02tj-0629300000-4674747e6c430d2d5c93	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0193201	NAD(P)H dehydrogenase [quinone] 1	Unknown	P15559	Homo sapiens
MMDBp0193203	Vitamin K-dependent gamma-carboxylase	Unknown	P38435	Homo sapiens
MMDBp0193465	Vitamin K epoxide reductase complex subunit 1	Enzyme	Q9BQB6	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0010754	Vitamin K1	Phylloquinol	NAD(P)H dehydrogenase, quinone 1		VMH; KEGG	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites
Bacteria/Eubacteria	Cyanobacteria	6
Bacteria	nah	1
Eukaryota/Fungi	Basidiomycota	8	Human feces
Eukaryota/Fungi	Ascomycota	2

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0004198

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031116

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C03313

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280585

PDB ID

Not Available

ChEBI ID

28433

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Phylloquinol (MMDBc0049786)

MOL for #<Metabolite:0x00007f7b0423e4f8>

3D MOL for #<Metabolite:0x00007f7b0423e4f8>

3D SDF for #<Metabolite:0x00007f7b0423e4f8>

3D-SDF for #<Metabolite:0x00007f7b0423e4f8>

PDB for #<Metabolite:0x00007f7b0423e4f8>

3D PDB for #<Metabolite:0x00007f7b0423e4f8>

SMILES for #<Metabolite:0x00007f7b0423e4f8>

INCHI for #<Metabolite:0x00007f7b0423e4f8>

Structure for #<Metabolite:0x00007f7b0423e4f8>

3D Structure for #<Metabolite:0x00007f7b0423e4f8>