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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:18:21 UTC

Update Date

2022-03-07 02:56:00 UTC

HMDB ID

HMDB0038959

Secondary Accession Numbers

HMDB38959

Metabolite Identification

Common Name

2-Methyl-6-phytylhydroquinone

Description

2-Methyl-6-phytylhydroquinone, also known as 6-phytyltoluquinol or MPBQ, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 2-Methyl-6-phytylhydroquinone is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Methyl-6-phytylhydroquinone is found in green vegetables. 2-Methyl-6-phytylhydroquinone is a precursor of tocopherol synthesis in spinach chloroplasts.

Structure

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

 
  Mrv1652309042000392D          

 29 29  0  0  1  0            999 V2000
    8.8474   -8.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5504   -8.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2715   -8.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0035   -8.4834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7173   -8.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0288   -7.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4422   -8.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1415   -8.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734   -8.5051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5800   -8.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734   -7.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2975   -8.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9969   -8.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7217   -8.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7217   -7.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4283   -8.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1196   -8.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4051   -8.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6908   -8.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9764   -8.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618   -8.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -8.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -9.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618  -10.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9764   -9.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618   -7.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8306   -8.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618  -10.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1234   -7.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  6  0  0  0
  5  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  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END

HMDB0038959
     RDKit          3D
2-Methyl-6-phytylhydroquinone
 75 75  0  0  0  0  0  0  0  0999 V2000
    3.7339   -2.6941    1.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919   -1.4657    2.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087   -0.5249    2.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.6884    2.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1233    0.3576    1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103    0.0386   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7847    0.9464   -1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9488    0.5655   -2.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829    2.2178   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9158    2.5859    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2364    3.9622    1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4345    1.6392    1.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    2.0154    2.8509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898   -1.2704    2.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480   -1.2213    1.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658   -2.3881    0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897   -2.2234   -0.3439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2223   -1.0369   -1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964   -2.2402    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553   -2.1575   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840   -0.9487   -1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7090   -1.1321   -1.8419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6836   -2.4123   -2.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1167    0.0425   -2.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1425    1.2981   -1.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1221    1.1562   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1050    2.4854    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7159    2.7356    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5937    3.5823   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495   -3.4864    1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6355   -3.1588    1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138   -2.5860    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8455    0.3759    2.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075   -1.6750    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2182   -0.5665    3.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0797   -0.9413   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2082    0.6665   -3.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4657    2.9600   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2891    4.6579    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5512    4.2817    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2553    3.8937    1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9236    1.3553    3.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703   -2.0797    3.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979   -0.3376    3.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057   -0.3124    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236   -0.8739    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107   -3.2850    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986   -2.6087    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210   -3.1409   -0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824   -0.1297   -0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923   -0.8310   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616   -1.3133   -2.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144   -1.5223    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211   -3.2458    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523   -3.0964   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9335   -2.1842    0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610   -0.0076   -0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834   -0.8936   -2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3913   -1.2802   -0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3518   -2.2660   -3.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503   -2.6804   -2.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0720   -3.2213   -2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359    0.1411   -3.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1599   -0.1358   -3.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4522    2.1390   -2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1739    1.6193   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1384    0.9028   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7603    0.4117    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7775    2.3518    0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635    3.1453    1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1666    1.7896    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1359    3.4363   -0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7601    4.0602   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2474    3.1081   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1318    4.3797   -0.2827 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
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 12  5  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  8 37  1  0
  9 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  6
 18 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  1
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END

 
  Mrv1652309042000392D          

 29 29  0  0  1  0            999 V2000
    8.8474   -8.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5504   -8.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2715   -8.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0035   -8.4834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7173   -8.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0288   -7.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4422   -8.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1415   -8.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734   -8.5051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5800   -8.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734   -7.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2975   -8.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9969   -8.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7217   -8.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7217   -7.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4283   -8.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1196   -8.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4051   -8.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6908   -8.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9764   -8.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618   -8.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -8.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -9.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618  -10.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9764   -9.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618   -7.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8306   -8.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618  -10.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1234   -7.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  6  0  0  0
  5  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  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038959

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(O)C(C)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h16,18-22,28-29H,7-15,17H2,1-6H3/b23-16+/t21-,22-/m1/s1

> <INCHI_KEY>
GTWCNYRFOZKWTL-UOFXASEASA-N

> <FORMULA>
C27H46O2

> <MOLECULAR_WEIGHT>
402.663

> <EXACT_MASS>
402.349780721

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.51365631595088

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-6-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]benzene-1,4-diol

> <ALOGPS_LOGP>
8.58

> <JCHEM_LOGP>
9.803984830333334

> <ALOGPS_LOGS>
-6.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.65116621485688

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.784985090645376

> <JCHEM_PKA_STRONGEST_BASIC>
-5.894718314200433

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
128.1616

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.45e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-6-phytylquinol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038959
     RDKit          3D
2-Methyl-6-phytylhydroquinone
 75 75  0  0  0  0  0  0  0  0999 V2000
    3.7339   -2.6941    1.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919   -1.4657    2.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087   -0.5249    2.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.6884    2.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1233    0.3576    1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103    0.0386   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7847    0.9464   -1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9488    0.5655   -2.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829    2.2178   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9158    2.5859    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2364    3.9622    1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4345    1.6392    1.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    2.0154    2.8509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898   -1.2704    2.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480   -1.2213    1.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658   -2.3881    0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897   -2.2234   -0.3439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2223   -1.0369   -1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964   -2.2402    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553   -2.1575   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840   -0.9487   -1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7090   -1.1321   -1.8419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6836   -2.4123   -2.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1167    0.0425   -2.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1425    1.2981   -1.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1221    1.1562   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1050    2.4854    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7159    2.7356    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5937    3.5823   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495   -3.4864    1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6355   -3.1588    1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138   -2.5860    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8455    0.3759    2.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075   -1.6750    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2182   -0.5665    3.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0797   -0.9413   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2082    0.6665   -3.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4657    2.9600   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2891    4.6579    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5512    4.2817    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2553    3.8937    1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9236    1.3553    3.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703   -2.0797    3.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979   -0.3376    3.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057   -0.3124    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236   -0.8739    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107   -3.2850    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986   -2.6087    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210   -3.1409   -0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824   -0.1297   -0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923   -0.8310   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616   -1.3133   -2.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144   -1.5223    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211   -3.2458    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523   -3.0964   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9335   -2.1842    0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610   -0.0076   -0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834   -0.8936   -2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3913   -1.2802   -0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3518   -2.2660   -3.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503   -2.6804   -2.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0720   -3.2213   -2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359    0.1411   -3.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1599   -0.1358   -3.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4522    2.1390   -2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1739    1.6193   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1384    0.9028   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7603    0.4117    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7775    2.3518    0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635    3.1453    1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1666    1.7896    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1359    3.4363   -0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7601    4.0602   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2474    3.1081   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1318    4.3797   -0.2827 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
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 12  5  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  8 37  1  0
  9 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  6
 18 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  1
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      16.515 -16.458   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.827 -15.754   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.173 -16.539   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.540 -15.836   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.872 -16.633   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.587 -14.340   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.225 -15.836   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.531 -16.633   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.897 -15.876   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.216 -16.708   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.897 -14.388   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.555 -15.957   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.861 -16.782   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.214 -15.957   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.214 -14.469   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.533 -16.782   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.157 -15.657   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.823 -16.426   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.489 -15.657   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.156 -16.426   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.822 -15.657   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.488 -16.426   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.488 -17.966   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.822 -18.736   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.156 -17.966   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.822 -14.117   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.150 -15.654   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.822 -20.276   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      15.164 -14.117   0.000  0.00  0.00           C+0
CONECT    1    2   17                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    7                                                       
CONECT    6    4                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   12                                                       
CONECT   11    9                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    1   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   20                                                       
CONECT   26   21                                                            
CONECT   27   22                                                            
CONECT   28   24                                                            
CONECT   29   17                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

COMPND    HMDB0038959
HETATM    1  C1  UNL     1       3.734  -2.694   1.539  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.292  -1.466   2.182  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.209  -0.525   2.428  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.598  -0.688   2.081  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.123   0.358   1.135  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.310   0.039  -0.203  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.785   0.946  -1.118  1.00  0.00           C  
HETATM    8  O1  UNL     1       6.949   0.565  -2.439  1.00  0.00           O  
HETATM    9  C8  UNL     1       7.083   2.218  -0.682  1.00  0.00           C  
HETATM   10  C9  UNL     1       6.916   2.586   0.634  1.00  0.00           C  
HETATM   11  C10 UNL     1       7.236   3.962   1.111  1.00  0.00           C  
HETATM   12  C11 UNL     1       6.434   1.639   1.526  1.00  0.00           C  
HETATM   13  O2  UNL     1       6.268   2.015   2.851  1.00  0.00           O  
HETATM   14  C12 UNL     1       1.890  -1.270   2.595  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.848  -1.221   1.551  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.666  -2.388   0.673  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.490  -2.223  -0.344  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.222  -1.037  -1.202  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.796  -2.240   0.355  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.055  -2.157  -0.410  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.284  -0.949  -1.241  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.709  -1.132  -1.842  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.684  -2.412  -2.660  1.00  0.00           C  
HETATM   24  C22 UNL     1      -5.117   0.042  -2.655  1.00  0.00           C  
HETATM   25  C23 UNL     1      -5.142   1.298  -1.849  1.00  0.00           C  
HETATM   26  C24 UNL     1      -6.122   1.156  -0.708  1.00  0.00           C  
HETATM   27  C25 UNL     1      -6.105   2.485   0.059  1.00  0.00           C  
HETATM   28  C26 UNL     1      -4.716   2.736   0.570  1.00  0.00           C  
HETATM   29  C27 UNL     1      -6.594   3.582  -0.856  1.00  0.00           C  
HETATM   30  H1  UNL     1       2.949  -3.486   1.726  1.00  0.00           H  
HETATM   31  H2  UNL     1       4.636  -3.159   1.999  1.00  0.00           H  
HETATM   32  H3  UNL     1       3.914  -2.586   0.465  1.00  0.00           H  
HETATM   33  H4  UNL     1       3.845   0.376   2.907  1.00  0.00           H  
HETATM   34  H5  UNL     1       5.908  -1.675   1.698  1.00  0.00           H  
HETATM   35  H6  UNL     1       6.218  -0.566   3.011  1.00  0.00           H  
HETATM   36  H7  UNL     1       6.080  -0.941  -0.535  1.00  0.00           H  
HETATM   37  H8  UNL     1       6.208   0.667  -3.119  1.00  0.00           H  
HETATM   38  H9  UNL     1       7.466   2.960  -1.405  1.00  0.00           H  
HETATM   39  H10 UNL     1       7.289   4.658   0.254  1.00  0.00           H  
HETATM   40  H11 UNL     1       6.551   4.282   1.914  1.00  0.00           H  
HETATM   41  H12 UNL     1       8.255   3.894   1.586  1.00  0.00           H  
HETATM   42  H13 UNL     1       5.924   1.355   3.526  1.00  0.00           H  
HETATM   43  H14 UNL     1       1.570  -2.080   3.326  1.00  0.00           H  
HETATM   44  H15 UNL     1       1.798  -0.338   3.238  1.00  0.00           H  
HETATM   45  H16 UNL     1       1.106  -0.312   0.901  1.00  0.00           H  
HETATM   46  H17 UNL     1      -0.124  -0.874   2.025  1.00  0.00           H  
HETATM   47  H18 UNL     1       0.411  -3.285   1.252  1.00  0.00           H  
HETATM   48  H19 UNL     1       1.599  -2.609   0.090  1.00  0.00           H  
HETATM   49  H20 UNL     1      -0.421  -3.141  -0.971  1.00  0.00           H  
HETATM   50  H21 UNL     1      -0.782  -0.130  -0.967  1.00  0.00           H  
HETATM   51  H22 UNL     1       0.892  -0.831  -1.129  1.00  0.00           H  
HETATM   52  H23 UNL     1      -0.362  -1.313  -2.262  1.00  0.00           H  
HETATM   53  H24 UNL     1      -1.814  -1.522   1.235  1.00  0.00           H  
HETATM   54  H25 UNL     1      -1.821  -3.246   0.916  1.00  0.00           H  
HETATM   55  H26 UNL     1      -3.252  -3.096  -1.012  1.00  0.00           H  
HETATM   56  H27 UNL     1      -3.933  -2.184   0.326  1.00  0.00           H  
HETATM   57  H28 UNL     1      -3.261  -0.008  -0.683  1.00  0.00           H  
HETATM   58  H29 UNL     1      -2.583  -0.894  -2.119  1.00  0.00           H  
HETATM   59  H30 UNL     1      -5.391  -1.280  -0.998  1.00  0.00           H  
HETATM   60  H31 UNL     1      -5.352  -2.266  -3.520  1.00  0.00           H  
HETATM   61  H32 UNL     1      -3.650  -2.680  -2.977  1.00  0.00           H  
HETATM   62  H33 UNL     1      -5.072  -3.221  -2.028  1.00  0.00           H  
HETATM   63  H34 UNL     1      -4.436   0.141  -3.546  1.00  0.00           H  
HETATM   64  H35 UNL     1      -6.160  -0.136  -3.008  1.00  0.00           H  
HETATM   65  H36 UNL     1      -5.452   2.139  -2.535  1.00  0.00           H  
HETATM   66  H37 UNL     1      -4.174   1.619  -1.437  1.00  0.00           H  
HETATM   67  H38 UNL     1      -7.138   0.903  -1.030  1.00  0.00           H  
HETATM   68  H39 UNL     1      -5.760   0.412   0.019  1.00  0.00           H  
HETATM   69  H40 UNL     1      -6.777   2.352   0.946  1.00  0.00           H  
HETATM   70  H41 UNL     1      -4.764   3.145   1.601  1.00  0.00           H  
HETATM   71  H42 UNL     1      -4.167   1.790   0.620  1.00  0.00           H  
HETATM   72  H43 UNL     1      -4.136   3.436  -0.083  1.00  0.00           H  
HETATM   73  H44 UNL     1      -5.760   4.060  -1.389  1.00  0.00           H  
HETATM   74  H45 UNL     1      -7.247   3.108  -1.624  1.00  0.00           H  
HETATM   75  H46 UNL     1      -7.132   4.380  -0.283  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3   14
CONECT    3    4   33
CONECT    4    5   34   35
CONECT    5    6    6   12
CONECT    6    7   36
CONECT    7    8    9    9
CONECT    8   37
CONECT    9   10   38
CONECT   10   11   12   12
CONECT   11   39   40   41
CONECT   12   13
CONECT   13   42
CONECT   14   15   43   44
CONECT   15   16   45   46
CONECT   16   17   47   48
CONECT   17   18   19   49
CONECT   18   50   51   52
CONECT   19   20   53   54
CONECT   20   21   55   56
CONECT   21   22   57   58
CONECT   22   23   24   59
CONECT   23   60   61   62
CONECT   24   25   63   64
CONECT   25   26   65   66
CONECT   26   27   67   68
CONECT   27   28   29   69
CONECT   28   70   71   72
CONECT   29   73   74   75
END

HMDB0038959
     RDKit          3D
2-Methyl-6-phytylhydroquinone
 75 75  0  0  0  0  0  0  0  0999 V2000
    3.7339   -2.6941    1.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919   -1.4657    2.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087   -0.5249    2.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.6884    2.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1233    0.3576    1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103    0.0386   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7847    0.9464   -1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9488    0.5655   -2.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829    2.2178   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9158    2.5859    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2364    3.9622    1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4345    1.6392    1.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    2.0154    2.8509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898   -1.2704    2.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480   -1.2213    1.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658   -2.3881    0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897   -2.2234   -0.3439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2223   -1.0369   -1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964   -2.2402    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553   -2.1575   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840   -0.9487   -1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7090   -1.1321   -1.8419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6836   -2.4123   -2.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1167    0.0425   -2.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1425    1.2981   -1.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1221    1.1562   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1050    2.4854    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7159    2.7356    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5937    3.5823   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495   -3.4864    1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6355   -3.1588    1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138   -2.5860    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8455    0.3759    2.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075   -1.6750    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2182   -0.5665    3.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0797   -0.9413   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2082    0.6665   -3.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4657    2.9600   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2891    4.6579    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5512    4.2817    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2553    3.8937    1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9236    1.3553    3.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703   -2.0797    3.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979   -0.3376    3.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057   -0.3124    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236   -0.8739    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107   -3.2850    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986   -2.6087    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210   -3.1409   -0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824   -0.1297   -0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923   -0.8310   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616   -1.3133   -2.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144   -1.5223    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211   -3.2458    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523   -3.0964   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9335   -2.1842    0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610   -0.0076   -0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834   -0.8936   -2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3913   -1.2802   -0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3518   -2.2660   -3.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503   -2.6804   -2.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0720   -3.2213   -2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359    0.1411   -3.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1599   -0.1358   -3.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4522    2.1390   -2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1739    1.6193   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1384    0.9028   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7603    0.4117    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7775    2.3518    0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635    3.1453    1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1666    1.7896    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1359    3.4363   -0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7601    4.0602   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2474    3.1081   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1318    4.3797   -0.2827 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
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 12  5  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  8 37  1  0
  9 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  6
 18 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  1
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(R,R)-2-Methyl-6-phytylquinol	ChEBI
2-Methyl-6-phytyl-1,4-benzene-1,4-diol	ChEBI
6-Phytyltoluquinol	ChEBI
2-Methyl-6-phytyl-1,4-benzoquinol	HMDB
2-Methyl-6-phytyl-1,4-hydroquinone	HMDB
2-Methyl-6-phytylbenzene-1,4-diol	HMDB
2-Methyl-6-phytylquinol	HMDB
MPBQ	HMDB

Chemical Formula

C₂₇H₄₆O₂

Average Molecular Weight

402.663

Monoisotopic Molecular Weight

402.349780721

IUPAC Name

2-methyl-6-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]benzene-1,4-diol

Traditional Name

2-methyl-6-phytylquinol

CAS Registry Number

75513-85-8

SMILES

CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(O)C(C)=CC(O)=C1

InChI Identifier

InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h16,18-22,28-29H,7-15,17H2,1-6H3/b23-16+/t21-,22-/m1/s1

InChI Key

GTWCNYRFOZKWTL-UOFXASEASA-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
O-cresol
M-cresol
Hydroquinone
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

2-methyl-6-phytylhydroquinone (CHEBI:75920 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038959)

Source

Endogenous

Endogenous (HMDB: HMDB0038959)

Plant

Plant (HMDB: HMDB0038959)

Animal

Animal (HMDB: HMDB0038959)

Exogenous

Food

Food (HMDB: HMDB0038959)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Vegetable

Cabbage

Onion-family vegetable

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)
Green vegetables (FooDB: FOOD00872)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
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)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)

Other fruit

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

Drupe

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

Nut

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

Cereal and cereal product

Cereal

Cereal product

Pasta (FooDB: FOOD00273)
Bulgur (FooDB: FOOD00741)
Semolina (FooDB: FOOD00745)
Flour (FooDB: FOOD00799)

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

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

Bean

Green lentil (FooDB: FOOD00970)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Soy sauce (FooDB: FOOD00694)
Miso (FooDB: FOOD00695)
Tofu (FooDB: FOOD00696)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Exogenous (HMDB: HMDB0038959)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038959)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038959)

Lipid metabolism pathway (HMDB: HMDB0038959)

Cellular process

Cell signaling (HMDB: HMDB0038959)

Biochemical process

Lipid transport (HMDB: HMDB0038959)

Role

Biological role

Energy source (HMDB: HMDB0038959)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038959)

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
Water Solubility	9.4e-05 g/L	ALOGPS
logP	8.58	ALOGPS
logP	9.8	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	9.78	ChemAxon
pKa (Strongest Basic)	-5.9	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	128.16 m³·mol⁻¹	ChemAxon
Polarizability	52.51 Å³	ChemAxon
Number of Rings	1	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
DeepCCS	[M+H]+	214.432	30932474
DeepCCS	[M-H]-	212.074	30932474
DeepCCS	[M-2H]-	245.328	30932474
DeepCCS	[M+Na]+	220.632	30932474
AllCCS	[M+H]+	211.1	32859911
AllCCS	[M+H-H2O]+	208.8	32859911
AllCCS	[M+NH4]+	213.1	32859911
AllCCS	[M+Na]+	213.7	32859911
AllCCS	[M-H]-	207.8	32859911
AllCCS	[M+Na-2H]-	210.3	32859911
AllCCS	[M+HCOO]-	213.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.53 minutes	32390414
Predicted by Siyang on May 30, 2022	31.5483 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.42 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	46.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3903.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	967.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	382.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	513.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	794.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1647.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1287.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	100.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2821.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1041.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2588.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1053.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	730.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	701.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	658.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-6-phytylhydroquinone	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(O)C(C)=CC(O)=C1	4045.0	Standard polar	33892256
2-Methyl-6-phytylhydroquinone	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(O)C(C)=CC(O)=C1	2952.8	Standard non polar	33892256
2-Methyl-6-phytylhydroquinone	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(O)C(C)=CC(O)=C1	3131.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-6-phytylhydroquinone,1TMS,isomer #1	C/C(=C\CC1=CC(O)=CC(C)=C1O[Si](C)(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	3082.3	Semi standard non polar	33892256
2-Methyl-6-phytylhydroquinone,1TMS,isomer #2	C/C(=C\CC1=CC(O[Si](C)(C)C)=CC(C)=C1O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	3053.3	Semi standard non polar	33892256
2-Methyl-6-phytylhydroquinone,2TMS,isomer #1	C/C(=C\CC1=CC(O[Si](C)(C)C)=CC(C)=C1O[Si](C)(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	3063.4	Semi standard non polar	33892256
2-Methyl-6-phytylhydroquinone,1TBDMS,isomer #1	C/C(=C\CC1=CC(O)=CC(C)=C1O[Si](C)(C)C(C)(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	3309.1	Semi standard non polar	33892256
2-Methyl-6-phytylhydroquinone,1TBDMS,isomer #2	C/C(=C\CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)=C1O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	3299.9	Semi standard non polar	33892256
2-Methyl-6-phytylhydroquinone,2TBDMS,isomer #1	C/C(=C\CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)=C1O[Si](C)(C)C(C)(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	3538.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-6-phytylhydroquinone GC-MS (1 TMS) - 70eV, Positive	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-6-phytylhydroquinone GC-MS (1 TMS) - 70eV, Positive	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-6-phytylhydroquinone GC-MS (2 TMS) - 70eV, Positive	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-6-phytylhydroquinone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-6-phytylhydroquinone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-6-phytylhydroquinone 10V, Positive-QTOF	splash10-0udi-0333900000-e1cef6da314a31925a46	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-6-phytylhydroquinone 20V, Positive-QTOF	splash10-05pa-4983100000-117eed532cfa0203b4b9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-6-phytylhydroquinone 40V, Positive-QTOF	splash10-0a4i-9885000000-986610d4a66b0022965f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-6-phytylhydroquinone 10V, Negative-QTOF	splash10-0udi-0000900000-e78444e8749e7b626c13	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-6-phytylhydroquinone 20V, Negative-QTOF	splash10-0udi-0003900000-c37a2e1279a4cbb8f1f2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-6-phytylhydroquinone 40V, Negative-QTOF	splash10-00dr-3319000000-044959d324410a8121d2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-6-phytylhydroquinone 10V, Negative-QTOF	splash10-0udi-0000900000-079f76b4d985e4b92c9d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-6-phytylhydroquinone 20V, Negative-QTOF	splash10-0udr-0914700000-589da17035a7b7a304ea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-6-phytylhydroquinone 40V, Negative-QTOF	splash10-0002-1905000000-9801817b8698191f4f47	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-6-phytylhydroquinone 10V, Positive-QTOF	splash10-0udi-1632900000-3df518199b83e2944b00	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-6-phytylhydroquinone 20V, Positive-QTOF	splash10-0a5i-3902000000-697efa354199f64c4aa2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-6-phytylhydroquinone 40V, Positive-QTOF	splash10-05gr-6901000000-515f56138553d0951052	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018442

KNApSAcK ID

C00007590

Chemspider ID

30785732

KEGG Compound ID

Not Available

BioCyc ID

MPBQ

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71768135

PDB ID

Not Available

ChEBI ID

75920

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 2-Methyl-6-phytylhydroquinone (HMDB0038959)

MOL for HMDB0038959 (2-Methyl-6-phytylhydroquinone)

3D MOL for HMDB0038959 (2-Methyl-6-phytylhydroquinone)

3D SDF for HMDB0038959 (2-Methyl-6-phytylhydroquinone)

3D-SDF for HMDB0038959 (2-Methyl-6-phytylhydroquinone)

PDB for HMDB0038959 (2-Methyl-6-phytylhydroquinone)

3D PDB for HMDB0038959 (2-Methyl-6-phytylhydroquinone)

SMILES for HMDB0038959 (2-Methyl-6-phytylhydroquinone)

INCHI for HMDB0038959 (2-Methyl-6-phytylhydroquinone)

Structure for HMDB0038959 (2-Methyl-6-phytylhydroquinone)

3D Structure for HMDB0038959 (2-Methyl-6-phytylhydroquinone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra