MiMeDB: Showing metabocard for phytol (MMDBc0054639)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:21:58 UTC

Update Date

2024-09-29 10:53:28 UTC

Metabolite ID

MMDBc0054639

Metabolite Identification

Common Name

phytol

Description

Phytol is a natural linear diterpene alcohol which is used in the preparation of vitamins E and K1. It is also a decomposition product of chlorophyll. It is an oily liquid that is nearly insoluble in water, but soluble in most organic solvents. -- Wikipedia .

Structure

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

HMDB0002019
     RDKit          3D
Phytol
 61 60  0  0  0  0  0  0  0  0999 V2000
    5.2405    2.8465   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4064    1.4727    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5810    1.0812    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7854    1.9639    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7578    1.3432   -0.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2730    0.4545    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    0.2068   -1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -0.7464   -1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442   -0.6530   -0.7365 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3844   -0.8589    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -1.6552   -1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -1.7093   -1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727   -2.0156    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222   -2.0922    0.2581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4388   -3.1348   -0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4945   -0.7083    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9960   -0.7973    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7248    0.4507   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5435    1.6225    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1929    2.2281    0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1263    1.3597    2.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055    3.1172   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5808    3.5632    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8847    2.9977   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7387    0.0615    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1697    1.9454    1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5677    2.9877    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9577    0.4660    0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4980    1.0123    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676   -0.4405    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273    1.2294   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -0.0173   -1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -1.8051   -1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -0.6927   -2.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511    0.3838   -0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107   -0.8482    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280   -0.0808    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253   -1.8565    1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761   -1.5825   -2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156   -2.7141   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527   -2.4012   -1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600   -0.6821   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765   -1.1838    0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -2.9749    0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689   -2.4007    1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -3.9494   -0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5705   -2.7128   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3893   -3.5641   -0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606   -0.0667    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1859   -0.2865   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904   -1.2950    1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647   -1.5718   -0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5156    0.7903   -1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8429    0.2114   -0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2341    2.4312    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318    1.9925    1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873    3.3724    0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962    2.0021   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4704    2.3074    2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3308    0.9349    2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9698    0.6612    1.9336 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
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  1
 10 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  1
 15 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
M  END


  Mrv1652309272007292D          

 21 20  0  0  0  0            999 V2000
10001.346710000.4542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.631610000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.916110000.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.201810000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.487210000.4542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.772910000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.058510000.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.344210000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.629610000.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.915310000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.629610001.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.487210001.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.061910000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.775010000.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.490210000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.205410000.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.918510000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.633710000.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.346810000.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.205410001.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.346710001.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054639

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CO

> <INCHI_IDENTIFIER>
InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1

> <INCHI_KEY>
BOTWFXYSPFMFNR-PYDDKJGSSA-N

> <FORMULA>
C20H40O

> <MOLECULAR_WEIGHT>
296.539

> <EXACT_MASS>
296.307915908

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
40.325465267323764

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol

> <ALOGPS_LOGP>
7.89

> <JCHEM_LOGP>
7.038550290000001

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.330030451338093

> <JCHEM_PKA_STRONGEST_BASIC>
-2.217044680584718

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
96.23729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phytol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002019
     RDKit          3D
Phytol
 61 60  0  0  0  0  0  0  0  0999 V2000
    5.2405    2.8465   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4064    1.4727    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5810    1.0812    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7854    1.9639    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7578    1.3432   -0.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2730    0.4545    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    0.2068   -1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -0.7464   -1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442   -0.6530   -0.7365 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3844   -0.8589    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -1.6552   -1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -1.7093   -1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727   -2.0156    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222   -2.0922    0.2581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4388   -3.1348   -0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4945   -0.7083    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9960   -0.7973    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7248    0.4507   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5435    1.6225    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1929    2.2281    0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1263    1.3597    2.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055    3.1172   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5808    3.5632    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8847    2.9977   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7387    0.0615    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1697    1.9454    1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5677    2.9877    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9577    0.4660    0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4980    1.0123    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676   -0.4405    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273    1.2294   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -0.0173   -1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -1.8051   -1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -0.6927   -2.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511    0.3838   -0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107   -0.8482    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280   -0.0808    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253   -1.8565    1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761   -1.5825   -2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156   -2.7141   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527   -2.4012   -1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600   -0.6821   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765   -1.1838    0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -2.9749    0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689   -2.4007    1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -3.9494   -0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5705   -2.7128   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3893   -3.5641   -0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606   -0.0667    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1859   -0.2865   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904   -1.2950    1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647   -1.5718   -0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5156    0.7903   -1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8429    0.2114   -0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2341    2.4312    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318    1.9925    1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873    3.3724    0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962    2.0021   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4704    2.3074    2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3308    0.9349    2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9698    0.6612    1.9336 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
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  1
 10 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  1
 15 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8669.1818667.514   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8667.8468666.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8666.5108667.514   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8665.1778666.747   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8663.8438667.514   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8662.5098666.747   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8661.1768667.514   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8659.8428666.747   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8658.5098667.514   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8657.1758666.747   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8658.5098669.055   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8663.8438669.055   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8670.5158666.747   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8671.8478667.514   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8673.1828666.747   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8674.5178667.514   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8675.8488666.747   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8677.1838667.514   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0    8678.5148666.747   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0    8674.5178669.055   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8669.1818669.055   0.000  0.00  0.00           C+0
CONECT    1    2   13   21                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    5                                                            
CONECT   13    1   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   16                                                            
CONECT   21    1                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0002019
HETATM    1  C1  UNL     1       5.240   2.847  -0.226  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.406   1.473   0.271  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.581   1.081   0.722  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.785   1.964   0.761  1.00  0.00           C  
HETATM    5  O1  UNL     1       8.758   1.343  -0.035  1.00  0.00           O  
HETATM    6  C5  UNL     1       4.273   0.455   0.296  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.753   0.207  -1.058  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.718  -0.746  -1.367  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.344  -0.653  -0.737  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.384  -0.859   0.728  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.500  -1.655  -1.441  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.925  -1.709  -1.117  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.373  -2.016   0.248  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.922  -2.092   0.258  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.439  -3.135  -0.669  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.494  -0.708   0.033  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.996  -0.797   0.058  1.00  0.00           C  
HETATM   18  C17 UNL     1      -5.725   0.451  -0.203  1.00  0.00           C  
HETATM   19  C18 UNL     1      -5.543   1.623   0.673  1.00  0.00           C  
HETATM   20  C19 UNL     1      -4.193   2.228   0.765  1.00  0.00           C  
HETATM   21  C20 UNL     1      -6.126   1.360   2.076  1.00  0.00           C  
HETATM   22  H1  UNL     1       4.206   3.117  -0.462  1.00  0.00           H  
HETATM   23  H2  UNL     1       5.581   3.563   0.567  1.00  0.00           H  
HETATM   24  H3  UNL     1       5.885   2.998  -1.141  1.00  0.00           H  
HETATM   25  H4  UNL     1       6.739   0.062   1.100  1.00  0.00           H  
HETATM   26  H5  UNL     1       8.170   1.945   1.800  1.00  0.00           H  
HETATM   27  H6  UNL     1       7.568   2.988   0.424  1.00  0.00           H  
HETATM   28  H7  UNL     1       8.958   0.466   0.384  1.00  0.00           H  
HETATM   29  H8  UNL     1       3.498   1.012   0.887  1.00  0.00           H  
HETATM   30  H9  UNL     1       4.668  -0.441   0.750  1.00  0.00           H  
HETATM   31  H10 UNL     1       3.427   1.229  -1.495  1.00  0.00           H  
HETATM   32  H11 UNL     1       4.635  -0.017  -1.773  1.00  0.00           H  
HETATM   33  H12 UNL     1       3.073  -1.805  -1.253  1.00  0.00           H  
HETATM   34  H13 UNL     1       2.500  -0.693  -2.484  1.00  0.00           H  
HETATM   35  H14 UNL     1       0.951   0.384  -0.922  1.00  0.00           H  
HETATM   36  H15 UNL     1       2.411  -0.848   1.186  1.00  0.00           H  
HETATM   37  H16 UNL     1       0.828  -0.081   1.249  1.00  0.00           H  
HETATM   38  H17 UNL     1       0.925  -1.857   1.023  1.00  0.00           H  
HETATM   39  H18 UNL     1       0.676  -1.583  -2.569  1.00  0.00           H  
HETATM   40  H19 UNL     1       0.916  -2.714  -1.236  1.00  0.00           H  
HETATM   41  H20 UNL     1      -1.453  -2.401  -1.860  1.00  0.00           H  
HETATM   42  H21 UNL     1      -1.360  -0.682  -1.426  1.00  0.00           H  
HETATM   43  H22 UNL     1      -1.177  -1.184   0.992  1.00  0.00           H  
HETATM   44  H23 UNL     1      -1.043  -2.975   0.654  1.00  0.00           H  
HETATM   45  H24 UNL     1      -3.169  -2.401   1.315  1.00  0.00           H  
HETATM   46  H25 UNL     1      -2.679  -3.949  -0.766  1.00  0.00           H  
HETATM   47  H26 UNL     1      -3.571  -2.713  -1.695  1.00  0.00           H  
HETATM   48  H27 UNL     1      -4.389  -3.564  -0.323  1.00  0.00           H  
HETATM   49  H28 UNL     1      -3.161  -0.067   0.903  1.00  0.00           H  
HETATM   50  H29 UNL     1      -3.186  -0.286  -0.925  1.00  0.00           H  
HETATM   51  H30 UNL     1      -5.290  -1.295   1.021  1.00  0.00           H  
HETATM   52  H31 UNL     1      -5.265  -1.572  -0.726  1.00  0.00           H  
HETATM   53  H32 UNL     1      -5.516   0.790  -1.270  1.00  0.00           H  
HETATM   54  H33 UNL     1      -6.843   0.211  -0.196  1.00  0.00           H  
HETATM   55  H34 UNL     1      -6.234   2.431   0.264  1.00  0.00           H  
HETATM   56  H35 UNL     1      -3.732   1.993   1.762  1.00  0.00           H  
HETATM   57  H36 UNL     1      -4.287   3.372   0.714  1.00  0.00           H  
HETATM   58  H37 UNL     1      -3.496   2.002  -0.048  1.00  0.00           H  
HETATM   59  H38 UNL     1      -6.470   2.307   2.504  1.00  0.00           H  
HETATM   60  H39 UNL     1      -5.331   0.935   2.734  1.00  0.00           H  
HETATM   61  H40 UNL     1      -6.970   0.661   1.934  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    3    6
CONECT    3    4   25
CONECT    4    5   26   27
CONECT    5   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   11   35
CONECT   10   36   37   38
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   16   45
CONECT   15   46   47   48
CONECT   16   17   49   50
CONECT   17   18   51   52
CONECT   18   19   53   54
CONECT   19   20   21   55
CONECT   20   56   57   58
CONECT   21   59   60   61
END

HMDB0002019
     RDKit          3D
Phytol
 61 60  0  0  0  0  0  0  0  0999 V2000
    5.2405    2.8465   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4064    1.4727    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5810    1.0812    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7854    1.9639    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7578    1.3432   -0.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2730    0.4545    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    0.2068   -1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -0.7464   -1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442   -0.6530   -0.7365 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3844   -0.8589    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -1.6552   -1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -1.7093   -1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727   -2.0156    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222   -2.0922    0.2581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4388   -3.1348   -0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4945   -0.7083    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9960   -0.7973    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7248    0.4507   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5435    1.6225    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1929    2.2281    0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1263    1.3597    2.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055    3.1172   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5808    3.5632    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8847    2.9977   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7387    0.0615    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1697    1.9454    1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5677    2.9877    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9577    0.4660    0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4980    1.0123    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676   -0.4405    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273    1.2294   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -0.0173   -1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -1.8051   -1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -0.6927   -2.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511    0.3838   -0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107   -0.8482    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280   -0.0808    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253   -1.8565    1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761   -1.5825   -2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156   -2.7141   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527   -2.4012   -1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600   -0.6821   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765   -1.1838    0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -2.9749    0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689   -2.4007    1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -3.9494   -0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5705   -2.7128   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3893   -3.5641   -0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606   -0.0667    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1859   -0.2865   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904   -1.2950    1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647   -1.5718   -0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5156    0.7903   -1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8429    0.2114   -0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2341    2.4312    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318    1.9925    1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873    3.3724    0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962    2.0021   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4704    2.3074    2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3308    0.9349    2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9698    0.6612    1.9336 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
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  1
 10 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  1
 15 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
M  END

Synonyms

Value	Source
(2E,7R,11R)-3,7,11,15-Tetramethyl-2-hexadecen-1-ol	ChEBI
trans-Phytol	ChEBI
3,7,11,15-Tetramethylhexadec-2-en-1-ol	HMDB
(e)-Phytol	HMDB
(7R,11R,2E)-Phytol	PhytoBank
(E,R,R)-Phytol	PhytoBank

Molecular Formula

C₂₀H₄₀O

Average Mass

296.539

Monoisotopic Mass

296.307915908

IUPAC Name

(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol

Traditional Name

phytol

CAS Registry Number

Not Available

SMILES

CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CO

InChI Identifier

InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1

InChI Key

BOTWFXYSPFMFNR-PYDDKJGSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
Long chain fatty alcohol
Fatty alcohol
Fatty acyl
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

diterpenoid (CHEBI:17327 )
long-chain primary fatty alcohol (CHEBI:17327 )
Acyclic diterpenoids (C01389 )
Linear diterpenes (C01389 )
Acyclic diterpenoids (LMPR0104010002 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00011 g/L	ALOGPS
logP	7.89	ALOGPS
logP	7.04	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	16.33	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	96.24 m³·mol⁻¹	ChemAxon
Polarizability	40.33 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces
Fibroblasts

Tissue Locations

Fibroblasts

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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	nah	1
Eukaryota/Fungi	Basidiomycota	8	Human feces
Eukaryota/Fungi	Ascomycota	2

Exposure Sources

Other Exposures

Source Type	Data Source	Reference
Cosmetics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox
Food Additive	U.S. Food and Drug Administration	FDA

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Fibroblasts	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	25037050

External Links

HMDB ID

HMDB0002019

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Phytol

METLIN ID

391

PubChem Compound

5280435

PDB ID

Not Available

ChEBI ID

17327

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Hase J, Kobashi K, Nakai N, Onosaka S: Binding of retinol-binding protein obtained from human urine with vitamin A derivatives and terpenoids. J Biochem. 1976 Feb;79(2):373-80. doi: 10.1093/oxfordjournals.jbchem.a131080. [PubMed:1270409 ]
Baxter JH: Absorption of chlorophyll phytol in normal man and in patients with Refsum's disease. J Lipid Res. 1968 Sep;9(5):636-41. [PubMed:4177872 ]
van den Brink DM, van Miert JN, Dacremont G, Rontani JF, Jansen GA, Wanders RJ: Identification of fatty aldehyde dehydrogenase in the breakdown of phytol to phytanic acid. Mol Genet Metab. 2004 May;82(1):33-7. doi: 10.1016/j.ymgme.2004.01.019. [PubMed:15110319 ]
van den Brink DM, van Miert JM, Wanders RJ: A novel assay for the prenatal diagnosis of Sjogren-Larsson syndrome. J Inherit Metab Dis. 2005;28(6):965-9. doi: 10.1007/s10545-005-0115-9. [PubMed:16435189 ]

Showing metabocard for phytol (MMDBc0054639)

MOL for #<Metabolite:0x00007f920ded5638>

3D MOL for #<Metabolite:0x00007f920ded5638>

3D SDF for #<Metabolite:0x00007f920ded5638>

3D-SDF for #<Metabolite:0x00007f920ded5638>

PDB for #<Metabolite:0x00007f920ded5638>

3D PDB for #<Metabolite:0x00007f920ded5638>

SMILES for #<Metabolite:0x00007f920ded5638>

INCHI for #<Metabolite:0x00007f920ded5638>

Structure for #<Metabolite:0x00007f920ded5638>

3D Structure for #<Metabolite:0x00007f920ded5638>