Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 16:52:31 UTC

Update Date

2021-09-22 16:52:32 UTC

HMDB ID

HMDB0301751

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-Pentacosenylresorcinol

Description

5-pentacosenylresorcinol is a member of the class of compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. 5-pentacosenylresorcinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 5-pentacosenylresorcinol can be found in breakfast cereal and common wheat, which makes 5-pentacosenylresorcinol a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1652309251710162D          

 33 33  0  0  0  0            999 V2000
   29.2284  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5139  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7994  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0849  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3705  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6560  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9415  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2271  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5126  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7981  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3692  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6546  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9402  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2258  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5112  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7968  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0824  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3679  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6534  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9389  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2245  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5100  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7955  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0811  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3666  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6521  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9376  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2232  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9376  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6521  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6521  -17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3666  -16.0875    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 26 33  1  0  0  0  0
M  END

HMDB0301751
     RDKit          3D
5-Pentacosenylresorcinol
 87 87  0  0  0  0  0  0  0  0999 V2000
  -12.2111   -0.4442   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6783   -0.5409   -1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0885   -0.5898    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6616   -0.7823    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6279    0.1227   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4549    0.1302   -1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5251    1.0785   -2.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0921    1.1245   -2.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6109    1.5045   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820    1.5336   -0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191    0.1981   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968    0.2197   -1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504    0.6258    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157   -0.3317    1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4469   -1.7135    1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9987   -2.0094    1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354   -1.8995    2.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747   -0.7007    3.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    0.5618    2.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8195    0.6209    2.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627   -0.1728    1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5008    0.0106    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5225   -0.4424    1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8717   -0.2231    1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1262    0.2671   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4528    0.4721   -0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6071    0.1571   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8716    0.3651   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0307    0.0461    0.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9907    0.8989   -1.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8405    1.2183   -2.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9737    1.7571   -3.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6095    1.0019   -1.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4295    0.5490   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5674   -1.2281   -0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6566   -0.4804   -2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3992   -1.4107   -1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4650    0.4430   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4645    0.2764    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6088   -1.4751    0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5233   -0.9056    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3582   -1.8348   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6322    1.1418    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6403   -0.3135    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0740   -0.9126   -2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4316    0.1734   -2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6093    0.9142   -3.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9035    2.1527   -2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5936    1.8469   -2.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6528    0.1321   -2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786    0.8810    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9424    2.5692   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213    1.8238    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249    2.3185   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -0.5818   -0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511   -0.0741   -2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517   -0.7309   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780    0.9997   -1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372    1.6350    0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462    0.5778    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377    0.1109    2.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354   -0.3454    1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380   -2.1325    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9221   -2.3400    2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937   -3.1056    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345   -1.4922    0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -2.5476    2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120   -2.6283    3.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -1.0319    4.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148   -0.5366    3.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    1.1278    2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    1.2662    3.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5658    0.4011    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435    1.7011    2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137   -1.2528    1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080    0.1457    0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6278   -0.5637   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7114    1.0965    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142    0.1399    2.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3404   -1.4880    1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7157   -0.5107    1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2694    0.5467   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5847   -0.2636    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4107   -0.8873   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9551    1.0750   -2.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1190    1.9946   -4.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7191    1.2553   -2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 26  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  0
 17 68  1  0
 18 69  1  0
 18 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  0
 22 78  1  0
 23 79  1  0
 23 80  1  0
 24 81  1  0
 25 82  1  0
 27 83  1  0
 29 84  1  0
 30 85  1  0
 32 86  1  0
 33 87  1  0
M  END


  Mrv1652309251710162D          

 33 33  0  0  0  0            999 V2000
   29.2284  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5139  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7994  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0849  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3705  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6560  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9415  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2271  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5126  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7981  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3692  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6546  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9402  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2258  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5112  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7968  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0824  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3679  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6534  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9389  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2245  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5100  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7955  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0811  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3666  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6521  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9376  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2232  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9376  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6521  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6521  -17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3666  -16.0875    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 26 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301751

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCC\C=C\C1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28-31(33)27-29/h24-28,32-33H,2-23H2,1H3/b25-24+

> <INCHI_KEY>
VURYBPDWGJKISB-OCOZRVBESA-N

> <FORMULA>
C31H54O2

> <MOLECULAR_WEIGHT>
458.7593

> <EXACT_MASS>
458.412380972

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
63.06305269463608

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(1E)-pentacos-1-en-1-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
10.53

> <JCHEM_LOGP>
12.269962865333333

> <ALOGPS_LOGS>
-7.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.621080173126343

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.17055910585695

> <JCHEM_PKA_STRONGEST_BASIC>
-5.677636669635306

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
146.6016

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1E)-pentacos-1-en-1-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301751
     RDKit          3D
5-Pentacosenylresorcinol
 87 87  0  0  0  0  0  0  0  0999 V2000
  -12.2111   -0.4442   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6783   -0.5409   -1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0885   -0.5898    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6616   -0.7823    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6279    0.1227   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4549    0.1302   -1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5251    1.0785   -2.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0921    1.1245   -2.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6109    1.5045   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820    1.5336   -0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191    0.1981   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968    0.2197   -1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504    0.6258    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157   -0.3317    1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4469   -1.7135    1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9987   -2.0094    1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354   -1.8995    2.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747   -0.7007    3.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    0.5618    2.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8195    0.6209    2.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627   -0.1728    1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5008    0.0106    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5225   -0.4424    1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8717   -0.2231    1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1262    0.2671   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4528    0.4721   -0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6071    0.1571   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8716    0.3651   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0307    0.0461    0.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9907    0.8989   -1.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8405    1.2183   -2.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9737    1.7571   -3.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6095    1.0019   -1.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4295    0.5490   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5674   -1.2281   -0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6566   -0.4804   -2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3992   -1.4107   -1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4650    0.4430   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4645    0.2764    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6088   -1.4751    0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5233   -0.9056    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3582   -1.8348   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6322    1.1418    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6403   -0.3135    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0740   -0.9126   -2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4316    0.1734   -2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6093    0.9142   -3.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9035    2.1527   -2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5936    1.8469   -2.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6528    0.1321   -2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786    0.8810    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9424    2.5692   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213    1.8238    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249    2.3185   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -0.5818   -0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511   -0.0741   -2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517   -0.7309   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780    0.9997   -1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372    1.6350    0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462    0.5778    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377    0.1109    2.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354   -0.3454    1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380   -2.1325    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9221   -2.3400    2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937   -3.1056    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345   -1.4922    0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -2.5476    2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120   -2.6283    3.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -1.0319    4.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148   -0.5366    3.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    1.1278    2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    1.2662    3.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5658    0.4011    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435    1.7011    2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137   -1.2528    1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080    0.1457    0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6278   -0.5637   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7114    1.0965    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142    0.1399    2.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3404   -1.4880    1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7157   -0.5107    1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2694    0.5467   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5847   -0.2636    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4107   -0.8873   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9551    1.0750   -2.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1190    1.9946   -4.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7191    1.2553   -2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 26  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  0
 17 68  1  0
 18 69  1  0
 18 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  0
 22 78  1  0
 23 79  1  0
 23 80  1  0
 24 81  1  0
 25 82  1  0
 27 83  1  0
 29 84  1  0
 30 85  1  0
 32 86  1  0
 33 87  1  0
M  END

HEADER    PROTEIN                                 25-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-SEP-17         0                                  
HETATM    1  C   UNK     0      54.560 -27.720   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      53.226 -28.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      51.892 -27.720   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      50.558 -28.490   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      49.225 -27.720   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      47.891 -28.490   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      46.557 -27.720   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      45.224 -28.490   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      43.890 -27.720   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      42.556 -28.490   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      41.223 -27.720   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.889 -28.490   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.555 -27.720   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.222 -28.490   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.888 -27.720   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.554 -28.490   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.221 -27.720   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.887 -28.490   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.553 -27.720   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.220 -28.490   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.886 -27.720   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.552 -28.490   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.219 -27.720   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.885 -28.490   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.551 -27.720   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.218 -28.490   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.884 -27.720   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.550 -28.490   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      17.217 -27.720   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      18.550 -30.030   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.884 -30.800   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      19.884 -32.340   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      21.218 -30.030   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   26                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   66    0
END

COMPND    HMDB0301751
HETATM    1  C1  UNL     1     -12.211  -0.444  -1.110  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.678  -0.541  -1.300  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.088  -0.590   0.048  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.662  -0.782   0.269  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.628   0.123  -0.280  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.455   0.130  -1.744  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.525   1.079  -2.375  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.092   1.125  -2.079  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.611   1.504  -0.738  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.082   1.534  -0.734  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.519   0.198  -1.053  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.997   0.220  -1.024  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.450   0.626   0.332  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.916  -0.332   1.415  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.447  -1.714   1.203  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.999  -2.009   1.245  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.735  -1.899   2.503  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.875  -0.701   3.295  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.430   0.562   2.815  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.819   0.621   2.281  1.00  0.00           C  
HETATM   21  C21 UNL     1       4.063  -0.173   1.047  1.00  0.00           C  
HETATM   22  C22 UNL     1       5.501   0.011   0.599  1.00  0.00           C  
HETATM   23  C23 UNL     1       6.522  -0.442   1.598  1.00  0.00           C  
HETATM   24  C24 UNL     1       7.872  -0.223   1.003  1.00  0.00           C  
HETATM   25  C25 UNL     1       8.126   0.267  -0.172  1.00  0.00           C  
HETATM   26  C26 UNL     1       9.453   0.472  -0.732  1.00  0.00           C  
HETATM   27  C27 UNL     1      10.607   0.157  -0.053  1.00  0.00           C  
HETATM   28  C28 UNL     1      11.872   0.365  -0.616  1.00  0.00           C  
HETATM   29  O1  UNL     1      13.031   0.046   0.073  1.00  0.00           O  
HETATM   30  C29 UNL     1      11.991   0.899  -1.885  1.00  0.00           C  
HETATM   31  C30 UNL     1      10.841   1.218  -2.575  1.00  0.00           C  
HETATM   32  O2  UNL     1      10.974   1.757  -3.857  1.00  0.00           O  
HETATM   33  C31 UNL     1       9.610   1.002  -1.994  1.00  0.00           C  
HETATM   34  H1  UNL     1     -12.429   0.549  -0.671  1.00  0.00           H  
HETATM   35  H2  UNL     1     -12.567  -1.228  -0.440  1.00  0.00           H  
HETATM   36  H3  UNL     1     -12.657  -0.480  -2.114  1.00  0.00           H  
HETATM   37  H4  UNL     1     -10.399  -1.411  -1.894  1.00  0.00           H  
HETATM   38  H5  UNL     1     -10.465   0.443  -1.796  1.00  0.00           H  
HETATM   39  H6  UNL     1     -10.464   0.276   0.691  1.00  0.00           H  
HETATM   40  H7  UNL     1     -10.609  -1.475   0.576  1.00  0.00           H  
HETATM   41  H8  UNL     1      -8.523  -0.906   1.398  1.00  0.00           H  
HETATM   42  H9  UNL     1      -8.358  -1.835  -0.082  1.00  0.00           H  
HETATM   43  H10 UNL     1      -7.632   1.142   0.179  1.00  0.00           H  
HETATM   44  H11 UNL     1      -6.640  -0.313   0.132  1.00  0.00           H  
HETATM   45  H12 UNL     1      -7.074  -0.913  -2.092  1.00  0.00           H  
HETATM   46  H13 UNL     1      -8.432   0.173  -2.290  1.00  0.00           H  
HETATM   47  H14 UNL     1      -6.609   0.914  -3.511  1.00  0.00           H  
HETATM   48  H15 UNL     1      -6.903   2.153  -2.299  1.00  0.00           H  
HETATM   49  H16 UNL     1      -4.594   1.847  -2.808  1.00  0.00           H  
HETATM   50  H17 UNL     1      -4.653   0.132  -2.409  1.00  0.00           H  
HETATM   51  H18 UNL     1      -4.879   0.881   0.109  1.00  0.00           H  
HETATM   52  H19 UNL     1      -4.942   2.569  -0.553  1.00  0.00           H  
HETATM   53  H20 UNL     1      -2.721   1.824   0.296  1.00  0.00           H  
HETATM   54  H21 UNL     1      -2.725   2.318  -1.428  1.00  0.00           H  
HETATM   55  H22 UNL     1      -2.952  -0.582  -0.427  1.00  0.00           H  
HETATM   56  H23 UNL     1      -2.751  -0.074  -2.128  1.00  0.00           H  
HETATM   57  H24 UNL     1      -0.552  -0.731  -1.342  1.00  0.00           H  
HETATM   58  H25 UNL     1      -0.678   1.000  -1.746  1.00  0.00           H  
HETATM   59  H26 UNL     1      -0.737   1.635   0.621  1.00  0.00           H  
HETATM   60  H27 UNL     1       0.646   0.578   0.221  1.00  0.00           H  
HETATM   61  H28 UNL     1      -0.638   0.111   2.370  1.00  0.00           H  
HETATM   62  H29 UNL     1      -2.035  -0.345   1.408  1.00  0.00           H  
HETATM   63  H30 UNL     1      -0.938  -2.133   0.276  1.00  0.00           H  
HETATM   64  H31 UNL     1      -0.922  -2.340   2.022  1.00  0.00           H  
HETATM   65  H32 UNL     1       1.094  -3.106   0.922  1.00  0.00           H  
HETATM   66  H33 UNL     1       1.534  -1.492   0.392  1.00  0.00           H  
HETATM   67  H34 UNL     1       2.664  -2.548   2.454  1.00  0.00           H  
HETATM   68  H35 UNL     1       1.112  -2.628   3.223  1.00  0.00           H  
HETATM   69  H36 UNL     1       2.562  -1.032   4.197  1.00  0.00           H  
HETATM   70  H37 UNL     1       0.915  -0.537   3.888  1.00  0.00           H  
HETATM   71  H38 UNL     1       1.785   1.128   2.104  1.00  0.00           H  
HETATM   72  H39 UNL     1       2.412   1.266   3.734  1.00  0.00           H  
HETATM   73  H40 UNL     1       4.566   0.401   3.088  1.00  0.00           H  
HETATM   74  H41 UNL     1       4.043   1.701   2.011  1.00  0.00           H  
HETATM   75  H42 UNL     1       3.914  -1.253   1.196  1.00  0.00           H  
HETATM   76  H43 UNL     1       3.408   0.146   0.199  1.00  0.00           H  
HETATM   77  H44 UNL     1       5.628  -0.564  -0.347  1.00  0.00           H  
HETATM   78  H45 UNL     1       5.711   1.097   0.384  1.00  0.00           H  
HETATM   79  H46 UNL     1       6.414   0.140   2.537  1.00  0.00           H  
HETATM   80  H47 UNL     1       6.340  -1.488   1.856  1.00  0.00           H  
HETATM   81  H48 UNL     1       8.716  -0.511   1.636  1.00  0.00           H  
HETATM   82  H49 UNL     1       7.269   0.547  -0.786  1.00  0.00           H  
HETATM   83  H50 UNL     1      10.585  -0.264   0.941  1.00  0.00           H  
HETATM   84  H51 UNL     1      13.411  -0.887  -0.037  1.00  0.00           H  
HETATM   85  H52 UNL     1      12.955   1.075  -2.356  1.00  0.00           H  
HETATM   86  H53 UNL     1      10.119   1.995  -4.370  1.00  0.00           H  
HETATM   87  H54 UNL     1       8.719   1.255  -2.541  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37   38
CONECT    3    4   39   40
CONECT    4    5   41   42
CONECT    5    6   43   44
CONECT    6    7   45   46
CONECT    7    8   47   48
CONECT    8    9   49   50
CONECT    9   10   51   52
CONECT   10   11   53   54
CONECT   11   12   55   56
CONECT   12   13   57   58
CONECT   13   14   59   60
CONECT   14   15   61   62
CONECT   15   16   63   64
CONECT   16   17   65   66
CONECT   17   18   67   68
CONECT   18   19   69   70
CONECT   19   20   71   72
CONECT   20   21   73   74
CONECT   21   22   75   76
CONECT   22   23   77   78
CONECT   23   24   79   80
CONECT   24   25   25   81
CONECT   25   26   82
CONECT   26   27   27   33
CONECT   27   28   83
CONECT   28   29   30   30
CONECT   29   84
CONECT   30   31   85
CONECT   31   32   33   33
CONECT   32   86
CONECT   33   87
END

HMDB0301751
     RDKit          3D
5-Pentacosenylresorcinol
 87 87  0  0  0  0  0  0  0  0999 V2000
  -12.2111   -0.4442   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6783   -0.5409   -1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0885   -0.5898    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6616   -0.7823    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6279    0.1227   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4549    0.1302   -1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5251    1.0785   -2.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0921    1.1245   -2.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6109    1.5045   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820    1.5336   -0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191    0.1981   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968    0.2197   -1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504    0.6258    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157   -0.3317    1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4469   -1.7135    1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9987   -2.0094    1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354   -1.8995    2.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747   -0.7007    3.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    0.5618    2.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8195    0.6209    2.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627   -0.1728    1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5008    0.0106    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5225   -0.4424    1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8717   -0.2231    1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1262    0.2671   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4528    0.4721   -0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6071    0.1571   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8716    0.3651   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0307    0.0461    0.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9907    0.8989   -1.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8405    1.2183   -2.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9737    1.7571   -3.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6095    1.0019   -1.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4295    0.5490   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5674   -1.2281   -0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6566   -0.4804   -2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3992   -1.4107   -1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4650    0.4430   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4645    0.2764    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6088   -1.4751    0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5233   -0.9056    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3582   -1.8348   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6322    1.1418    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6403   -0.3135    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0740   -0.9126   -2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4316    0.1734   -2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6093    0.9142   -3.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9035    2.1527   -2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5936    1.8469   -2.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6528    0.1321   -2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786    0.8810    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9424    2.5692   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213    1.8238    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249    2.3185   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -0.5818   -0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511   -0.0741   -2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517   -0.7309   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780    0.9997   -1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372    1.6350    0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462    0.5778    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377    0.1109    2.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354   -0.3454    1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380   -2.1325    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9221   -2.3400    2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937   -3.1056    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345   -1.4922    0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -2.5476    2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120   -2.6283    3.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -1.0319    4.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148   -0.5366    3.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    1.1278    2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    1.2662    3.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5658    0.4011    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435    1.7011    2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137   -1.2528    1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080    0.1457    0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6278   -0.5637   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7114    1.0965    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142    0.1399    2.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3404   -1.4880    1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7157   -0.5107    1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2694    0.5467   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5847   -0.2636    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4107   -0.8873   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9551    1.0750   -2.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1190    1.9946   -4.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7191    1.2553   -2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 26  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  0
 17 68  1  0
 18 69  1  0
 18 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  0
 22 78  1  0
 23 79  1  0
 23 80  1  0
 24 81  1  0
 25 82  1  0
 27 83  1  0
 29 84  1  0
 30 85  1  0
 32 86  1  0
 33 87  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₅₄O₂

Average Molecular Weight

458.7593

Monoisotopic Molecular Weight

458.412380972

IUPAC Name

5-[(1E)-pentacos-1-en-1-yl]benzene-1,3-diol

Traditional Name

5-[(1E)-pentacos-1-en-1-yl]benzene-1,3-diol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCC\C=C\C1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C31H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28-31(33)27-29/h24-28,32-33H,2-23H2,1H3/b25-24+

InChI Key

VURYBPDWGJKISB-OCOZRVBESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Styrene
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Common wheat (FooDB: FOOD00187)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	10.53	ALOGPS
logP	12.27	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	9.17	ChemAxon
pKa (Strongest Basic)	-5.7	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	23	ChemAxon
Refractivity	146.6 m³·mol⁻¹	ChemAxon
Polarizability	63.06 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
AllCCS	[M+H]+	232.006	32859911
AllCCS	[M+H-H2O]+	230.16	32859911
AllCCS	[M+Na]+	234.183	32859911
AllCCS	[M+NH4]+	233.7	32859911
AllCCS	[M-H]-	223.523	32859911
AllCCS	[M+Na-2H]-	227.746	32859911
AllCCS	[M+HCOO]-	232.534	32859911
DeepCCS	[M+H]+	229.214	30932474
DeepCCS	[M-H]-	225.762	30932474
DeepCCS	[M-2H]-	261.398	30932474
DeepCCS	[M+Na]+	237.688	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentacosenylresorcinol 10V, Positive-QTOF	splash10-0a4i-0101900000-4aff32f151b8b1161c95	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentacosenylresorcinol 20V, Positive-QTOF	splash10-0a59-1449300000-605affed1dd53871a914	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentacosenylresorcinol 40V, Positive-QTOF	splash10-0006-4879100000-a096dc2671c8cf27bf32	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentacosenylresorcinol 10V, Negative-QTOF	splash10-0a4i-0000900000-761ffe7cc1a5e938841f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentacosenylresorcinol 20V, Negative-QTOF	splash10-0a4i-0000900000-ce5dd43bcc203e81894a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentacosenylresorcinol 40V, Negative-QTOF	splash10-06a3-0472900000-f12cf68ee3204bc2111a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentacosenylresorcinol 10V, Positive-QTOF	splash10-0a4i-0000900000-554bdb90252e4f1210f2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentacosenylresorcinol 20V, Positive-QTOF	splash10-0a4u-4516900000-af0cda88f268604cfd77	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentacosenylresorcinol 40V, Positive-QTOF	splash10-0ugl-8920000000-574800ea18f3f4a9f095	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentacosenylresorcinol 10V, Negative-QTOF	splash10-0a4i-0000900000-f43a8b69a493e6aebed5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentacosenylresorcinol 20V, Negative-QTOF	splash10-0a4i-0100900000-283919513d4c0e0e1cf8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentacosenylresorcinol 40V, Negative-QTOF	splash10-05nu-5902400000-793c57a21db7662474b6	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000355

KNApSAcK ID

Not Available

Chemspider ID

57512678

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122421239

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 5-Pentacosenylresorcinol (HMDB0301751)

MOL for HMDB0301751 (5-Pentacosenylresorcinol)

3D MOL for HMDB0301751 (5-Pentacosenylresorcinol)

3D SDF for HMDB0301751 (5-Pentacosenylresorcinol)

3D-SDF for HMDB0301751 (5-Pentacosenylresorcinol)

PDB for HMDB0301751 (5-Pentacosenylresorcinol)

3D PDB for HMDB0301751 (5-Pentacosenylresorcinol)

SMILES for HMDB0301751 (5-Pentacosenylresorcinol)

INCHI for HMDB0301751 (5-Pentacosenylresorcinol)

Structure for HMDB0301751 (5-Pentacosenylresorcinol)

3D Structure for HMDB0301751 (5-Pentacosenylresorcinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra