Hmdb loader

Showing metabocard for 3-Decaprenyl-4-hydroxy-5-methoxybenzoate (HMDB0060252)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-09 21:13:36 UTC
Update Date2022-03-07 03:17:42 UTC
HMDB IDHMDB0060252
Secondary Accession Numbers
  • HMDB60252
Metabolite Identification
Common Name3-Decaprenyl-4-hydroxy-5-methoxybenzoate
Description3-Decaprenyl-4-hydroxy-5-methoxybenzoate, also known as 4-hydroxy-3-methoxy-5-decaprenylbenzoic acid, belongs to the class of organic compounds known as polyprenylphenols. Polyprenylphenols are compounds containing a polyisoprene chain attached to a phenol group. 3-Decaprenyl-4-hydroxy-5-methoxybenzoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Data?1563866035
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060252 (3-Decaprenyl-4-hydroxy-5-methoxybenzoate)


  Mrv0541 05091314132D          

 62 62  0  0  0  0            999 V2000
   28.5788    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1486    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0060252 (3-Decaprenyl-4-hydroxy-5-methoxybenzoate)

HMDB0060252
     RDKit          3D
3-Decaprenyl-4-hydroxy-5-methoxybenzoate
150150  0  0  0  0  0  0  0  0999 V2000
   18.5035    0.6191    4.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6707    0.2797    3.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0150    0.3987    1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2508    0.8815    1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5901    0.9964    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9029    1.4971   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7490    1.8314    0.7423 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2279    1.6062   -1.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6689    0.6200   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4212    0.1323   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4835   -0.2568   -1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4157    0.7038   -1.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1467    0.3135   -1.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8469   -1.0921   -1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0520    1.2789   -1.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7397    2.1050   -1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2748    0.7085   -1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8197    3.2019   -1.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7144    3.5289   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7644    2.3955   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5280    2.5487   -1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.7809    4.3217    1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7004    4.7274   -0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1819    5.2906    2.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1164    0.0306    0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8961   -0.4445    1.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9702    0.4283    5.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4367    0.0054    4.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7550    1.7148    4.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0030    1.1880    2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9149    1.0212   -2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9405    0.7153   -1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1410   -1.3098   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0857   -0.2878   -2.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6182    1.7466   -1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0602   -1.4604   -0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7455   -1.2535   -1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3151   -1.7983   -2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5097    2.3095   -1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5611    1.1346   -2.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7034    0.4004   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6763    1.7856    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3329    3.4168   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0502   -0.0242   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1105    0.4152    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3577    0.5427   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4152    4.1352   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4289    2.9451   -2.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1584    4.4524   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1140    3.8020    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9740    1.4668   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9008    4.0488   -2.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1935    3.7042   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1520    4.6743   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680    1.2514   -1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122    2.0270   -0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0683    0.4216    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6487   -0.2608   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874   -0.9101   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944    0.8130    2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3353   -0.7451    2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400   -0.5909    2.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897   -2.5067    1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114   -1.8694   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4519    0.1753    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903   -0.4308    2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843   -2.4181    1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061    0.1979   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716    0.9878    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593   -0.0061   -1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905   -2.7400    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0652   -2.2092   -0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993   -0.0946   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9995   -0.3813    1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8308   -1.9835   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8656   -1.3589    2.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5507   -1.1636    3.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7615    0.1725    2.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4350   -1.4272    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6858   -2.9900    2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2591   -3.4132   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0362   -1.8582   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1951   -2.6088    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5970   -6.4677   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9124   -5.1895   -1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6634   -5.1913    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8724   -6.0191    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9300   -5.8691   -1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0968   -3.9884    1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9753   -5.2160    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1773   -3.9020   -2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9759   -0.5406    0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9421   -1.9837    0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2386   -1.9953    1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4892   -2.0377   -3.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0951   -0.5995   -2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9021   -1.7515   -2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2758   -0.4337   -3.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0036    0.9763   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0259   -2.2025   -0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8281   -1.4026   -1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4374   -1.1434   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0530    1.3606    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1366    0.4570    1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1194    2.5515   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0436    1.7387    0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5397    2.7549    2.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4629    4.2065   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6783    4.5231   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8612    5.8362   -0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7278    6.2918    1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7888    4.9331    3.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2803    5.3983    2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6478   -0.5299    2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
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 10 11  1  0
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 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
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 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
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 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
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 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
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 55 56  1  0
 56 57  1  0
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 10 61  2  0
 61 62  1  0
 61  3  1  0
  1 63  1  0
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  1 65  1  0
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 59145  1  0
 59146  1  0
 60147  1  0
 60148  1  0
 60149  1  0
 62150  1  0
M  END
Download

3D SDF for HMDB0060252 (3-Decaprenyl-4-hydroxy-5-methoxybenzoate)


  Mrv0541 05091314132D          

 62 62  0  0  0  0            999 V2000
   28.5788    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 22 13  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 17  1  0  0  0  0
 32 18  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 20  1  0  0  0  0
 38 21  1  0  0  0  0
 39 21  1  0  0  0  0
 41 40  1  0  0  0  0
 44  1  1  0  0  0  0
 44  2  1  0  0  0  0
 44 22  2  0  0  0  0
 45  3  1  0  0  0  0
 45 23  1  0  0  0  0
 45 24  2  0  0  0  0
 46  4  1  0  0  0  0
 46 25  1  0  0  0  0
 46 26  2  0  0  0  0
 47  5  1  0  0  0  0
 47 27  1  0  0  0  0
 47 28  2  0  0  0  0
 48  6  1  0  0  0  0
 48 29  1  0  0  0  0
 48 30  2  0  0  0  0
 49  7  1  0  0  0  0
 49 31  1  0  0  0  0
 49 32  2  0  0  0  0
 50  8  1  0  0  0  0
 50 33  1  0  0  0  0
 50 34  2  0  0  0  0
 51  9  1  0  0  0  0
 51 35  1  0  0  0  0
 51 36  2  0  0  0  0
 52 10  1  0  0  0  0
 52 37  1  0  0  0  0
 52 38  2  0  0  0  0
 53 11  1  0  0  0  0
 53 39  1  0  0  0  0
 53 40  2  0  0  0  0
 54 41  1  0  0  0  0
 54 42  2  0  0  0  0
 55 42  1  0  0  0  0
 55 43  2  0  0  0  0
 56 43  1  0  0  0  0
 57 54  1  0  0  0  0
 57 56  2  0  0  0  0
 58 55  1  0  0  0  0
 59 57  1  0  0  0  0
 60 58  2  0  0  0  0
 61 58  1  0  0  0  0
 62 12  1  0  0  0  0
 62 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060252

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=CC(=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C58H88O4/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58(60)61)43-56(62-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3,(H,60,61)/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+

> <INCHI_KEY>
WCQCNOIKXGNDLX-RDSVHMIISA-N

> <FORMULA>
C58H88O4

> <MOLECULAR_WEIGHT>
849.3169

> <EXACT_MASS>
848.668261304

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
109.57716480848372

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4-hydroxy-5-methoxybenzoic acid

> <ALOGPS_LOGP>
9.77

> <JCHEM_LOGP>
17.835587610999994

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.94973344142635

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.123354778746248

> <JCHEM_PKA_STRONGEST_BASIC>
-4.903048193311705

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
280.2244999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4-hydroxy-5-methoxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0060252 (3-Decaprenyl-4-hydroxy-5-methoxybenzoate)

HMDB0060252
     RDKit          3D
3-Decaprenyl-4-hydroxy-5-methoxybenzoate
150150  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

PDB for HMDB0060252 (3-Decaprenyl-4-hydroxy-5-methoxybenzoate)

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0      53.347   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      52.014   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      46.679   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      41.344   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      36.009   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.675   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.340   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      49.346   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      44.011   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      38.677   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.342   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.007   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.673   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      50.680   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      48.013   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      45.345   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      42.678   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      40.010   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      37.343   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      34.676   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.008   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.341   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.674   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      52.014   3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      46.679   3.850   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      41.344   3.850   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      36.009   3.850   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      30.675   3.850   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      25.340   3.850   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1   44                                                            
CONECT    2   44                                                            
CONECT    3   45                                                            
CONECT    4   46                                                            
CONECT    5   47                                                            
CONECT    6   48                                                            
CONECT    7   49                                                            
CONECT    8   50                                                            
CONECT    9   51                                                            
CONECT   10   52                                                            
CONECT   11   53                                                            
CONECT   12   62                                                            
CONECT   13   22   23                                                       
CONECT   14   24   25                                                       
CONECT   15   26   27                                                       
CONECT   16   28   29                                                       
CONECT   17   30   31                                                       
CONECT   18   32   33                                                       
CONECT   19   34   35                                                       
CONECT   20   36   37                                                       
CONECT   21   38   39                                                       
CONECT   22   13   44                                                       
CONECT   23   13   45                                                       
CONECT   24   14   45                                                       
CONECT   25   14   46                                                       
CONECT   26   15   46                                                       
CONECT   27   15   47                                                       
CONECT   28   16   47                                                       
CONECT   29   16   48                                                       
CONECT   30   17   48                                                       
CONECT   31   17   49                                                       
CONECT   32   18   49                                                       
CONECT   33   18   50                                                       
CONECT   34   19   50                                                       
CONECT   35   19   51                                                       
CONECT   36   20   51                                                       
CONECT   37   20   52                                                       
CONECT   38   21   52                                                       
CONECT   39   21   53                                                       
CONECT   40   41   53                                                       
CONECT   41   40   54                                                       
CONECT   42   54   55                                                       
CONECT   43   55   56                                                       
CONECT   44    1    2   22                                                  
CONECT   45    3   23   24                                                  
CONECT   46    4   25   26                                                  
CONECT   47    5   27   28                                                  
CONECT   48    6   29   30                                                  
CONECT   49    7   31   32                                                  
CONECT   50    8   33   34                                                  
CONECT   51    9   35   36                                                  
CONECT   52   10   37   38                                                  
CONECT   53   11   39   40                                                  
CONECT   54   41   42   57                                                  
CONECT   55   42   43   58                                                  
CONECT   56   43   57   62                                                  
CONECT   57   54   56   59                                                  
CONECT   58   55   60   61                                                  
CONECT   59   57                                                            
CONECT   60   58                                                            
CONECT   61   58                                                            
CONECT   62   12   56                                                       
MASTER        0    0    0    0    0    0    0    0   62    0  124    0
END
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3D PDB for HMDB0060252 (3-Decaprenyl-4-hydroxy-5-methoxybenzoate)

COMPND    HMDB0060252
HETATM    1  C1  UNL     1      18.503   0.619   4.380  1.00  0.00           C  
HETATM    2  O1  UNL     1      17.671   0.280   3.318  1.00  0.00           O  
HETATM    3  C2  UNL     1      18.015   0.399   1.982  1.00  0.00           C  
HETATM    4  C3  UNL     1      19.251   0.881   1.610  1.00  0.00           C  
HETATM    5  C4  UNL     1      19.590   0.996   0.257  1.00  0.00           C  
HETATM    6  C5  UNL     1      20.903   1.497  -0.110  1.00  0.00           C  
HETATM    7  O2  UNL     1      21.749   1.831   0.742  1.00  0.00           O  
HETATM    8  O3  UNL     1      21.228   1.606  -1.449  1.00  0.00           O  
HETATM    9  C6  UNL     1      18.669   0.620  -0.695  1.00  0.00           C  
HETATM   10  C7  UNL     1      17.421   0.132  -0.340  1.00  0.00           C  
HETATM   11  C8  UNL     1      16.483  -0.257  -1.407  1.00  0.00           C  
HETATM   12  C9  UNL     1      15.416   0.704  -1.635  1.00  0.00           C  
HETATM   13  C10 UNL     1      14.147   0.314  -1.623  1.00  0.00           C  
HETATM   14  C11 UNL     1      13.847  -1.092  -1.378  1.00  0.00           C  
HETATM   15  C12 UNL     1      13.052   1.279  -1.863  1.00  0.00           C  
HETATM   16  C13 UNL     1      12.074   1.359  -0.717  1.00  0.00           C  
HETATM   17  C14 UNL     1      11.055   2.359  -1.049  1.00  0.00           C  
HETATM   18  C15 UNL     1       9.740   2.105  -1.213  1.00  0.00           C  
HETATM   19  C16 UNL     1       9.275   0.709  -1.046  1.00  0.00           C  
HETATM   20  C17 UNL     1       8.820   3.202  -1.586  1.00  0.00           C  
HETATM   21  C18 UNL     1       7.714   3.529  -0.675  1.00  0.00           C  
HETATM   22  C19 UNL     1       6.764   2.395  -0.519  1.00  0.00           C  
HETATM   23  C20 UNL     1       5.528   2.549  -1.031  1.00  0.00           C  
HETATM   24  C21 UNL     1       5.172   3.842  -1.729  1.00  0.00           C  
HETATM   25  C22 UNL     1       4.505   1.534  -0.923  1.00  0.00           C  
HETATM   26  C23 UNL     1       4.829   0.277  -0.180  1.00  0.00           C  
HETATM   27  C24 UNL     1       3.568  -0.559  -0.268  1.00  0.00           C  
HETATM   28  C25 UNL     1       2.906  -0.802   0.837  1.00  0.00           C  
HETATM   29  C26 UNL     1       3.348  -0.294   2.142  1.00  0.00           C  
HETATM   30  C27 UNL     1       1.641  -1.599   0.767  1.00  0.00           C  
HETATM   31  C28 UNL     1       0.474  -0.739   1.261  1.00  0.00           C  
HETATM   32  C29 UNL     1      -0.761  -1.542   1.160  1.00  0.00           C  
HETATM   33  C30 UNL     1      -1.707  -1.148   0.324  1.00  0.00           C  
HETATM   34  C31 UNL     1      -1.469   0.083  -0.472  1.00  0.00           C  
HETATM   35  C32 UNL     1      -3.026  -1.863   0.164  1.00  0.00           C  
HETATM   36  C33 UNL     1      -4.159  -0.903   0.488  1.00  0.00           C  
HETATM   37  C34 UNL     1      -5.472  -1.529   0.347  1.00  0.00           C  
HETATM   38  C35 UNL     1      -6.294  -1.544   1.404  1.00  0.00           C  
HETATM   39  C36 UNL     1      -5.828  -0.932   2.653  1.00  0.00           C  
HETATM   40  C37 UNL     1      -7.645  -2.143   1.346  1.00  0.00           C  
HETATM   41  C38 UNL     1      -8.006  -2.731   0.014  1.00  0.00           C  
HETATM   42  C39 UNL     1      -9.392  -3.286   0.046  1.00  0.00           C  
HETATM   43  C40 UNL     1      -9.595  -4.567  -0.127  1.00  0.00           C  
HETATM   44  C41 UNL     1      -8.349  -5.392  -0.349  1.00  0.00           C  
HETATM   45  C42 UNL     1     -10.876  -5.253  -0.147  1.00  0.00           C  
HETATM   46  C43 UNL     1     -12.128  -4.470  -0.003  1.00  0.00           C  
HETATM   47  C44 UNL     1     -12.335  -3.511  -1.087  1.00  0.00           C  
HETATM   48  C45 UNL     1     -12.688  -2.238  -0.952  1.00  0.00           C  
HETATM   49  C46 UNL     1     -12.918  -1.651   0.389  1.00  0.00           C  
HETATM   50  C47 UNL     1     -12.830  -1.456  -2.203  1.00  0.00           C  
HETATM   51  C48 UNL     1     -14.191  -0.891  -2.441  1.00  0.00           C  
HETATM   52  C49 UNL     1     -14.596   0.068  -1.394  1.00  0.00           C  
HETATM   53  C50 UNL     1     -15.662  -0.074  -0.626  1.00  0.00           C  
HETATM   54  C51 UNL     1     -16.514  -1.271  -0.818  1.00  0.00           C  
HETATM   55  C52 UNL     1     -16.046   0.927   0.399  1.00  0.00           C  
HETATM   56  C53 UNL     1     -15.075   2.070   0.402  1.00  0.00           C  
HETATM   57  C54 UNL     1     -15.489   3.079   1.439  1.00  0.00           C  
HETATM   58  C55 UNL     1     -15.781   4.322   1.087  1.00  0.00           C  
HETATM   59  C56 UNL     1     -15.700   4.727  -0.336  1.00  0.00           C  
HETATM   60  C57 UNL     1     -16.182   5.291   2.135  1.00  0.00           C  
HETATM   61  C58 UNL     1      17.116   0.031   0.978  1.00  0.00           C  
HETATM   62  O4  UNL     1      15.896  -0.444   1.363  1.00  0.00           O  
HETATM   63  H1  UNL     1      17.970   0.428   5.332  1.00  0.00           H  
HETATM   64  H2  UNL     1      19.437   0.005   4.291  1.00  0.00           H  
HETATM   65  H3  UNL     1      18.755   1.715   4.294  1.00  0.00           H  
HETATM   66  H4  UNL     1      20.003   1.188   2.322  1.00  0.00           H  
HETATM   67  H5  UNL     1      20.915   1.021  -2.189  1.00  0.00           H  
HETATM   68  H6  UNL     1      18.940   0.715  -1.759  1.00  0.00           H  
HETATM   69  H7  UNL     1      16.141  -1.310  -1.307  1.00  0.00           H  
HETATM   70  H8  UNL     1      17.086  -0.288  -2.368  1.00  0.00           H  
HETATM   71  H9  UNL     1      15.618   1.747  -1.816  1.00  0.00           H  
HETATM   72  H10 UNL     1      14.060  -1.460  -0.363  1.00  0.00           H  
HETATM   73  H11 UNL     1      12.746  -1.253  -1.512  1.00  0.00           H  
HETATM   74  H12 UNL     1      14.315  -1.798  -2.084  1.00  0.00           H  
HETATM   75  H13 UNL     1      13.510   2.310  -1.933  1.00  0.00           H  
HETATM   76  H14 UNL     1      12.561   1.135  -2.841  1.00  0.00           H  
HETATM   77  H15 UNL     1      11.703   0.400  -0.371  1.00  0.00           H  
HETATM   78  H16 UNL     1      12.676   1.786   0.143  1.00  0.00           H  
HETATM   79  H17 UNL     1      11.333   3.417  -1.185  1.00  0.00           H  
HETATM   80  H18 UNL     1      10.050  -0.024  -1.425  1.00  0.00           H  
HETATM   81  H19 UNL     1       9.111   0.415   0.003  1.00  0.00           H  
HETATM   82  H20 UNL     1       8.358   0.543  -1.690  1.00  0.00           H  
HETATM   83  H21 UNL     1       9.415   4.135  -1.786  1.00  0.00           H  
HETATM   84  H22 UNL     1       8.429   2.945  -2.629  1.00  0.00           H  
HETATM   85  H23 UNL     1       7.158   4.452  -1.009  1.00  0.00           H  
HETATM   86  H24 UNL     1       8.114   3.802   0.355  1.00  0.00           H  
HETATM   87  H25 UNL     1       6.974   1.467  -0.025  1.00  0.00           H  
HETATM   88  H26 UNL     1       5.901   4.049  -2.537  1.00  0.00           H  
HETATM   89  H27 UNL     1       4.193   3.704  -2.236  1.00  0.00           H  
HETATM   90  H28 UNL     1       5.152   4.674  -1.014  1.00  0.00           H  
HETATM   91  H29 UNL     1       4.068   1.251  -1.923  1.00  0.00           H  
HETATM   92  H30 UNL     1       3.612   2.027  -0.412  1.00  0.00           H  
HETATM   93  H31 UNL     1       5.068   0.422   0.870  1.00  0.00           H  
HETATM   94  H32 UNL     1       5.649  -0.261  -0.713  1.00  0.00           H  
HETATM   95  H33 UNL     1       3.287  -0.910  -1.252  1.00  0.00           H  
HETATM   96  H34 UNL     1       3.394   0.813   2.143  1.00  0.00           H  
HETATM   97  H35 UNL     1       4.335  -0.745   2.437  1.00  0.00           H  
HETATM   98  H36 UNL     1       2.640  -0.591   2.969  1.00  0.00           H  
HETATM   99  H37 UNL     1       1.690  -2.507   1.391  1.00  0.00           H  
HETATM  100  H38 UNL     1       1.411  -1.869  -0.282  1.00  0.00           H  
HETATM  101  H39 UNL     1       0.452   0.175   0.631  1.00  0.00           H  
HETATM  102  H40 UNL     1       0.690  -0.431   2.315  1.00  0.00           H  
HETATM  103  H41 UNL     1      -0.884  -2.418   1.749  1.00  0.00           H  
HETATM  104  H42 UNL     1      -2.306   0.198  -1.187  1.00  0.00           H  
HETATM  105  H43 UNL     1      -1.472   0.988   0.162  1.00  0.00           H  
HETATM  106  H44 UNL     1      -0.559  -0.006  -1.109  1.00  0.00           H  
HETATM  107  H45 UNL     1      -3.091  -2.740   0.821  1.00  0.00           H  
HETATM  108  H46 UNL     1      -3.065  -2.209  -0.880  1.00  0.00           H  
HETATM  109  H47 UNL     1      -4.099  -0.095  -0.300  1.00  0.00           H  
HETATM  110  H48 UNL     1      -4.000  -0.381   1.437  1.00  0.00           H  
HETATM  111  H49 UNL     1      -5.831  -1.983  -0.561  1.00  0.00           H  
HETATM  112  H50 UNL     1      -4.866  -1.359   2.995  1.00  0.00           H  
HETATM  113  H51 UNL     1      -6.551  -1.164   3.461  1.00  0.00           H  
HETATM  114  H52 UNL     1      -5.761   0.173   2.608  1.00  0.00           H  
HETATM  115  H53 UNL     1      -8.435  -1.427   1.641  1.00  0.00           H  
HETATM  116  H54 UNL     1      -7.686  -2.990   2.081  1.00  0.00           H  
HETATM  117  H55 UNL     1      -7.259  -3.413  -0.388  1.00  0.00           H  
HETATM  118  H56 UNL     1      -8.036  -1.858  -0.706  1.00  0.00           H  
HETATM  119  H57 UNL     1     -10.195  -2.609   0.220  1.00  0.00           H  
HETATM  120  H58 UNL     1      -8.597  -6.468  -0.302  1.00  0.00           H  
HETATM  121  H59 UNL     1      -7.912  -5.189  -1.339  1.00  0.00           H  
HETATM  122  H60 UNL     1      -7.663  -5.191   0.499  1.00  0.00           H  
HETATM  123  H61 UNL     1     -10.872  -6.019   0.696  1.00  0.00           H  
HETATM  124  H62 UNL     1     -10.930  -5.869  -1.093  1.00  0.00           H  
HETATM  125  H63 UNL     1     -12.097  -3.988   1.007  1.00  0.00           H  
HETATM  126  H64 UNL     1     -12.975  -5.216   0.033  1.00  0.00           H  
HETATM  127  H65 UNL     1     -12.177  -3.902  -2.115  1.00  0.00           H  
HETATM  128  H66 UNL     1     -12.976  -0.541   0.339  1.00  0.00           H  
HETATM  129  H67 UNL     1     -13.942  -1.984   0.718  1.00  0.00           H  
HETATM  130  H68 UNL     1     -12.239  -1.995   1.171  1.00  0.00           H  
HETATM  131  H69 UNL     1     -12.489  -2.038  -3.098  1.00  0.00           H  
HETATM  132  H70 UNL     1     -12.095  -0.600  -2.114  1.00  0.00           H  
HETATM  133  H71 UNL     1     -14.902  -1.752  -2.426  1.00  0.00           H  
HETATM  134  H72 UNL     1     -14.276  -0.434  -3.468  1.00  0.00           H  
HETATM  135  H73 UNL     1     -14.004   0.976  -1.202  1.00  0.00           H  
HETATM  136  H74 UNL     1     -16.026  -2.202  -0.468  1.00  0.00           H  
HETATM  137  H75 UNL     1     -16.828  -1.403  -1.878  1.00  0.00           H  
HETATM  138  H76 UNL     1     -17.437  -1.143  -0.225  1.00  0.00           H  
HETATM  139  H77 UNL     1     -17.053   1.361   0.134  1.00  0.00           H  
HETATM  140  H78 UNL     1     -16.137   0.457   1.418  1.00  0.00           H  
HETATM  141  H79 UNL     1     -15.119   2.551  -0.595  1.00  0.00           H  
HETATM  142  H80 UNL     1     -14.044   1.739   0.666  1.00  0.00           H  
HETATM  143  H81 UNL     1     -15.540   2.755   2.468  1.00  0.00           H  
HETATM  144  H82 UNL     1     -16.463   4.207  -0.949  1.00  0.00           H  
HETATM  145  H83 UNL     1     -14.678   4.523  -0.759  1.00  0.00           H  
HETATM  146  H84 UNL     1     -15.861   5.836  -0.378  1.00  0.00           H  
HETATM  147  H85 UNL     1     -15.728   6.292   1.930  1.00  0.00           H  
HETATM  148  H86 UNL     1     -15.789   4.933   3.108  1.00  0.00           H  
HETATM  149  H87 UNL     1     -17.280   5.398   2.135  1.00  0.00           H  
HETATM  150  H88 UNL     1      15.648  -0.530   2.338  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3
CONECT    3    4    4   61
CONECT    4    5   66
CONECT    5    6    9    9
CONECT    6    7    7    8
CONECT    8   67
CONECT    9   10   68
CONECT   10   11   61   61
CONECT   11   12   69   70
CONECT   12   13   13   71
CONECT   13   14   15
CONECT   14   72   73   74
CONECT   15   16   75   76
CONECT   16   17   77   78
CONECT   17   18   18   79
CONECT   18   19   20
CONECT   19   80   81   82
CONECT   20   21   83   84
CONECT   21   22   85   86
CONECT   22   23   23   87
CONECT   23   24   25
CONECT   24   88   89   90
CONECT   25   26   91   92
CONECT   26   27   93   94
CONECT   27   28   28   95
CONECT   28   29   30
CONECT   29   96   97   98
CONECT   30   31   99  100
CONECT   31   32  101  102
CONECT   32   33   33  103
CONECT   33   34   35
CONECT   34  104  105  106
CONECT   35   36  107  108
CONECT   36   37  109  110
CONECT   37   38   38  111
CONECT   38   39   40
CONECT   39  112  113  114
CONECT   40   41  115  116
CONECT   41   42  117  118
CONECT   42   43   43  119
CONECT   43   44   45
CONECT   44  120  121  122
CONECT   45   46  123  124
CONECT   46   47  125  126
CONECT   47   48   48  127
CONECT   48   49   50
CONECT   49  128  129  130
CONECT   50   51  131  132
CONECT   51   52  133  134
CONECT   52   53   53  135
CONECT   53   54   55
CONECT   54  136  137  138
CONECT   55   56  139  140
CONECT   56   57  141  142
CONECT   57   58   58  143
CONECT   58   59   60
CONECT   59  144  145  146
CONECT   60  147  148  149
CONECT   61   62
CONECT   62  150
END
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SMILES for HMDB0060252 (3-Decaprenyl-4-hydroxy-5-methoxybenzoate)

COC1=C(O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=CC(=C1)C(O)=O
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INCHI for HMDB0060252 (3-Decaprenyl-4-hydroxy-5-methoxybenzoate)

InChI=1S/C58H88O4/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58(60)61)43-56(62-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3,(H,60,61)/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Hydroxy-3-methoxy-5-decaprenylbenzoic acidChEBI
all-trans-3-Decaprenyl-4-hydroxy-5-methoxybenzoic acidChEBI
all-trans-4-Hydroxy-3-methoxy-5-decaprenylbenzoic acidChEBI
4-Hydroxy-3-methoxy-5-decaprenylbenzoateGenerator
all-trans-3-Decaprenyl-4-hydroxy-5-methoxybenzoateGenerator
all-trans-4-Hydroxy-3-methoxy-5-decaprenylbenzoateGenerator
3-Decaprenyl-4-hydroxy-5-methoxybenzoic acidGenerator
3-Decaprenyl-4-hydroxy-5-methoxybenzoateGenerator
Chemical FormulaC58H88O4
Average Molecular Weight849.3169
Monoisotopic Molecular Weight848.668261304
IUPAC Name3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4-hydroxy-5-methoxybenzoic acid
Traditional Name3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4-hydroxy-5-methoxybenzoic acid
CAS Registry NumberNot Available
SMILES
COC1=C(O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=CC(=C1)C(O)=O
InChI Identifier
InChI=1S/C58H88O4/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58(60)61)43-56(62-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3,(H,60,61)/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+
InChI KeyWCQCNOIKXGNDLX-RDSVHMIISA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polyprenylphenols. Polyprenylphenols are compounds containing a polyisoprene chain attached to a phenol group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassPolyprenylphenols
Direct ParentPolyprenylphenols
Alternative Parents
Substituents
  • Polyterpenoid
  • 2-polyprenyl-6-methoxyphenol
  • Polyprenylphenol
  • M-methoxybenzoic acid or derivatives
  • Hydroxybenzoic acid
  • Methoxyphenol
  • Benzoic acid or derivatives
  • Benzoic acid
  • Anisole
  • Phenoxy compound
  • Benzoyl
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00023 g/LALOGPS
logP9.77ALOGPS
logP17.84ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)4.12ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity280.22 m³·mol⁻¹ChemAxon
Polarizability109.58 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+314.20830932474
DeepCCS[M-H]-312.31330932474
DeepCCS[M-2H]-346.01430932474
DeepCCS[M+Na]+319.98230932474
AllCCS[M+H]+289.432859911
AllCCS[M+H-H2O]+289.032859911
AllCCS[M+NH4]+289.932859911
AllCCS[M+Na]+290.032859911
AllCCS[M-H]-255.432859911
AllCCS[M+Na-2H]-257.032859911
AllCCS[M+HCOO]-258.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.3.91 minutes32390414
Predicted by Siyang on May 30, 202248.964 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.67 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid7461.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid1128.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid577.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid521.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid365.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid2015.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1882.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)144.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid4544.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1675.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2359.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1646.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid935.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate249.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA1152.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water12.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Decaprenyl-4-hydroxy-5-methoxybenzoateCOC1=C(O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=CC(=C1)C(O)=O6769.8Standard polar33892256
3-Decaprenyl-4-hydroxy-5-methoxybenzoateCOC1=C(O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=CC(=C1)C(O)=O5553.0Standard non polar33892256
3-Decaprenyl-4-hydroxy-5-methoxybenzoateCOC1=C(O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=CC(=C1)C(O)=O5860.5Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decaprenyl-4-hydroxy-5-methoxybenzoate 10V, Positive-QTOFsplash10-001j-0100001090-2470e295c75af5d70a3a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decaprenyl-4-hydroxy-5-methoxybenzoate 20V, Positive-QTOFsplash10-0uyi-0415256190-1a7e7c69399ed19ea3522017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decaprenyl-4-hydroxy-5-methoxybenzoate 40V, Positive-QTOFsplash10-0lg0-1956567220-5cad57b76d8c9fec48e62017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decaprenyl-4-hydroxy-5-methoxybenzoate 10V, Negative-QTOFsplash10-0002-0000000090-ff13ea4a4b2815bb94a62017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decaprenyl-4-hydroxy-5-methoxybenzoate 20V, Negative-QTOFsplash10-0uds-0000000490-587088bdf048666140062017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decaprenyl-4-hydroxy-5-methoxybenzoate 40V, Negative-QTOFsplash10-003i-1200000940-0318521611d4e18ae3e12017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decaprenyl-4-hydroxy-5-methoxybenzoate 10V, Positive-QTOFsplash10-003e-4032220960-d9c92cfc0e8765984fc12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decaprenyl-4-hydroxy-5-methoxybenzoate 20V, Positive-QTOFsplash10-001i-3619541310-ba293c1cef5889ebb1902021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decaprenyl-4-hydroxy-5-methoxybenzoate 40V, Positive-QTOFsplash10-005c-9436610000-b26dcb495f46cc4b08a92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decaprenyl-4-hydroxy-5-methoxybenzoate 10V, Negative-QTOFsplash10-0002-0000000090-0ed96e8c7dce444823df2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decaprenyl-4-hydroxy-5-methoxybenzoate 20V, Negative-QTOFsplash10-000b-0630010290-b7a1936267116d8758ca2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decaprenyl-4-hydroxy-5-methoxybenzoate 40V, Negative-QTOFsplash10-0019-0691260720-2cefde04a44769a268072021-10-12Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25010743
PDB IDNot Available
ChEBI ID50776
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. 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 ]
  4. 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 ]
  5. 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 ]
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.