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

2012-09-11 17:42:03 UTC

Update Date

2022-03-07 02:52:54 UTC

HMDB ID

HMDB0031276

Secondary Accession Numbers

HMDB31276

Metabolite Identification

Common Name

erythro-8,10-Tritriacontanediol

Description

erythro-8,10-Tritriacontanediol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review a small amount of articles have been published on erythro-8,10-Tritriacontanediol.

Structure

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


  Mrv0541 05061305512D          

 35 34  0  0  0  0            999 V2000
  -14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5361    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8216    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1072    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1836    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4691    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7546    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0401    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3257    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6112    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8967    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1823    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4678    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7533    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0388    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3244    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25  8  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 32 29  1  0  0  0  0
 32 31  1  0  0  0  0
 33 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
M  END

HMDB0031276
     RDKit          3D
erythro-8,10-Tritriacontanediol
103102  0  0  0  0  0  0  0  0999 V2000
  -12.3971   -2.7959   -0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5042   -1.4992   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2385   -0.3575   -1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3371    0.9805   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0805    2.0724   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7939    2.0357   -2.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4996    2.1490   -1.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0386    1.1839   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5832    1.6531    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0620    0.7065    1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6720    0.9928    1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371    0.9508    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535    1.2359    0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422    0.2797    1.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708   -1.1246    1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9246   -1.6112    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626   -1.4543    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -0.0454    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384   -0.0595    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508   -0.7577   -1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743   -0.6712   -1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070   -1.3087    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195   -1.2357    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1997    0.1780    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    0.7800    1.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6858    0.3264    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1940   -0.2697    1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5959    0.3719    2.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6821   -0.0870    1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5149   -0.7049    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0121   -0.4901    0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7765   -1.1228   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000   -0.6317   -1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0686    0.7483   -1.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3912    1.8153   -1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3157   -2.9259   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9319   -2.7132   -1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7714   -3.6065   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6837   -1.4391    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4986   -1.3424    0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9401   -0.3559   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2177   -0.4771   -1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6280    0.9510    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4036    1.0187    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3419    3.0881   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8836    1.9661   -2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7864    2.8562   -2.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7574    1.1098   -2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2976    3.1870   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7098    2.1061   -2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5141    1.2525    0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9334    0.1382   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0383    1.6492   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7346    2.6534    0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1019   -0.3217    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7352    0.7337    1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6470    1.9537    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4536    0.2012    2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7119   -0.0487   -0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8811    1.6940   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740    2.2524    1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916    1.3197    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096    0.3152    2.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511    0.6607    2.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126   -1.6885    2.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324   -1.5913    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274   -1.1813   -0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0995   -2.7546    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788   -2.0208    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1466   -1.9234   -0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813    0.4893    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    0.5170   -0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687    0.9420    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   -0.6392    1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7810   -1.8354   -1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228   -0.2950   -2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340    0.4268   -1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103   -1.0986   -2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150   -0.9573    1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496   -2.4043    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0224   -1.6882    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0957   -1.8615   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8044    0.7279   -0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9982    1.7139    1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2231    0.0019   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8796    1.4382    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9391   -1.3435    1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1971    0.3938    3.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8576    0.9922    1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204   -0.6278    2.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3939   -1.8254    0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2002   -0.3778   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1810    0.5665    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2241   -1.0953    1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4205   -2.2163   -0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8649   -1.2621    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5335   -0.7728   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1754   -1.2915   -2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0308    0.9420   -2.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1821    0.7444   -1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0351    2.1874   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3591    1.6050   -0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3290    2.7691   -1.7663 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  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  0
 18 72  1  0
 19 73  1  0
 19 74  1  0
 20 75  1  0
 20 76  1  0
 21 77  1  0
 21 78  1  0
 22 79  1  0
 22 80  1  0
 23 81  1  0
 23 82  1  0
 24 83  1  0
 25 84  1  0
 26 85  1  0
 26 86  1  0
 27 87  1  0
 28 88  1  0
 29 89  1  0
 29 90  1  0
 30 91  1  0
 30 92  1  0
 31 93  1  0
 31 94  1  0
 32 95  1  0
 32 96  1  0
 33 97  1  0
 33 98  1  0
 34 99  1  0
 34100  1  0
 35101  1  0
 35102  1  0
 35103  1  0
M  END


  Mrv0541 05061305512D          

 35 34  0  0  0  0            999 V2000
  -14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5361    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8216    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1072    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1836    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4691    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7546    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0401    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3257    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6112    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8967    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1823    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4678    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7533    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0388    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3244    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25  8  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 32 29  1  0  0  0  0
 32 31  1  0  0  0  0
 33 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031276

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C33H68O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-33(35)31-32(34)29-27-25-8-6-4-2/h32-35H,3-31H2,1-2H3

> <INCHI_KEY>
GZDHMHSDMDWLIJ-UHFFFAOYSA-N

> <FORMULA>
C33H68O2

> <MOLECULAR_WEIGHT>
496.8918

> <EXACT_MASS>
496.52193142

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
70.5626207822253

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tritriacontane-8,10-diol

> <ALOGPS_LOGP>
10.16

> <JCHEM_LOGP>
12.288260787666667

> <ALOGPS_LOGS>
-7.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.580027371899458

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.877221344385912

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7208328638611983

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
156.9306

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tritriacontane-8,10-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031276
     RDKit          3D
erythro-8,10-Tritriacontanediol
103102  0  0  0  0  0  0  0  0999 V2000
  -12.3971   -2.7959   -0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5042   -1.4992   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2385   -0.3575   -1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3371    0.9805   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0805    2.0724   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7939    2.0357   -2.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4996    2.1490   -1.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0386    1.1839   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5832    1.6531    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0620    0.7065    1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6720    0.9928    1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371    0.9508    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535    1.2359    0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422    0.2797    1.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708   -1.1246    1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9246   -1.6112    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626   -1.4543    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -0.0454    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384   -0.0595    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508   -0.7577   -1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743   -0.6712   -1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070   -1.3087    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195   -1.2357    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1997    0.1780    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    0.7800    1.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6858    0.3264    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1940   -0.2697    1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5959    0.3719    2.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6821   -0.0870    1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5149   -0.7049    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0121   -0.4901    0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7765   -1.1228   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000   -0.6317   -1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0686    0.7483   -1.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3912    1.8153   -1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3157   -2.9259   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9319   -2.7132   -1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7714   -3.6065   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6837   -1.4391    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4986   -1.3424    0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9401   -0.3559   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2177   -0.4771   -1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6280    0.9510    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4036    1.0187    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3419    3.0881   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8836    1.9661   -2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7864    2.8562   -2.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7574    1.1098   -2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2976    3.1870   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7098    2.1061   -2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5141    1.2525    0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9334    0.1382   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0383    1.6492   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7346    2.6534    0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1019   -0.3217    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7352    0.7337    1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6470    1.9537    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4536    0.2012    2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7119   -0.0487   -0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8811    1.6940   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740    2.2524    1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916    1.3197    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096    0.3152    2.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511    0.6607    2.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126   -1.6885    2.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324   -1.5913    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274   -1.1813   -0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0995   -2.7546    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788   -2.0208    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1466   -1.9234   -0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813    0.4893    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    0.5170   -0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687    0.9420    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   -0.6392    1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7810   -1.8354   -1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228   -0.2950   -2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340    0.4268   -1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103   -1.0986   -2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150   -0.9573    1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496   -2.4043    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0224   -1.6882    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0957   -1.8615   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8044    0.7279   -0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9982    1.7139    1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2231    0.0019   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8796    1.4382    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9391   -1.3435    1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1971    0.3938    3.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8576    0.9922    1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204   -0.6278    2.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3939   -1.8254    0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2002   -0.3778   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1810    0.5665    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2241   -1.0953    1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4205   -2.2163   -0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8649   -1.2621    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5335   -0.7728   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1754   -1.2915   -2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0308    0.9420   -2.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1821    0.7444   -1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0351    2.1874   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3591    1.6050   -0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3290    2.7691   -1.7663 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  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  0
 18 72  1  0
 19 73  1  0
 19 74  1  0
 20 75  1  0
 20 76  1  0
 21 77  1  0
 21 78  1  0
 22 79  1  0
 22 80  1  0
 23 81  1  0
 23 82  1  0
 24 83  1  0
 25 84  1  0
 26 85  1  0
 26 86  1  0
 27 87  1  0
 28 88  1  0
 29 89  1  0
 29 90  1  0
 30 91  1  0
 30 92  1  0
 31 93  1  0
 31 94  1  0
 32 95  1  0
 32 96  1  0
 33 97  1  0
 33 98  1  0
 34 99  1  0
 34100  1  0
 35101  1  0
 35102  1  0
 35103  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -26.744  15.441   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.934  15.441   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -25.410  14.671   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.600  14.671   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -24.076  15.441   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.267  15.441   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -22.743  14.671   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.933  14.671   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -21.409  15.441   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -20.075  14.671   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -18.742  15.441   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -17.408  14.671   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.074  15.441   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.741  14.671   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.407  15.441   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.073  14.671   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.739  15.441   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.406  14.671   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.072  15.441   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.738  14.671   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.405  15.441   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.071  14.671   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.737  15.441   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.404  14.671   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.599  15.441   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.070  15.441   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.266  14.671   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.264  14.671   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.932  15.441   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.597  15.441   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.265  15.441   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.598  14.671   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.931  14.671   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.598  13.131   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.931  13.131   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   25                                                       
CONECT    9    7   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   26                                                       
CONECT   25    8   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   32                                                       
CONECT   30   28   33                                                       
CONECT   31   32   33                                                       
CONECT   32   29   31   34                                                  
CONECT   33   30   31   35                                                  
CONECT   34   32                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END

COMPND    HMDB0031276
HETATM    1  C1  UNL     1     -12.397  -2.796  -0.942  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.504  -1.499  -0.168  1.00  0.00           C  
HETATM    3  C3  UNL     1     -12.239  -0.357  -1.132  1.00  0.00           C  
HETATM    4  C4  UNL     1     -12.337   0.980  -0.385  1.00  0.00           C  
HETATM    5  C5  UNL     1     -12.081   2.072  -1.339  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.794   2.036  -2.024  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.500   2.149  -1.367  1.00  0.00           C  
HETATM    8  C8  UNL     1      -9.039   1.184  -0.352  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.583   1.653   0.000  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.062   0.707   1.035  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.672   0.993   1.508  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.637   0.951   0.429  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.253   1.236   0.906  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.742   0.280   1.945  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.671  -1.125   1.546  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.925  -1.611   0.398  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.463  -1.454   0.312  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.008  -0.045   0.242  1.00  0.00           C  
HETATM   19  C19 UNL     1       1.538  -0.060   0.127  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.051  -0.758  -1.076  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.574  -0.671  -1.079  1.00  0.00           C  
HETATM   22  C22 UNL     1       4.207  -1.309   0.116  1.00  0.00           C  
HETATM   23  C23 UNL     1       5.720  -1.236   0.117  1.00  0.00           C  
HETATM   24  C24 UNL     1       6.200   0.178   0.102  1.00  0.00           C  
HETATM   25  O1  UNL     1       5.672   0.780   1.273  1.00  0.00           O  
HETATM   26  C25 UNL     1       7.686   0.326   0.204  1.00  0.00           C  
HETATM   27  C26 UNL     1       8.194  -0.270   1.478  1.00  0.00           C  
HETATM   28  O2  UNL     1       7.596   0.372   2.591  1.00  0.00           O  
HETATM   29  C27 UNL     1       9.682  -0.087   1.678  1.00  0.00           C  
HETATM   30  C28 UNL     1      10.515  -0.705   0.605  1.00  0.00           C  
HETATM   31  C29 UNL     1      12.012  -0.490   0.879  1.00  0.00           C  
HETATM   32  C30 UNL     1      12.776  -1.123  -0.232  1.00  0.00           C  
HETATM   33  C31 UNL     1      12.600  -0.632  -1.604  1.00  0.00           C  
HETATM   34  C32 UNL     1      13.069   0.748  -1.856  1.00  0.00           C  
HETATM   35  C33 UNL     1      12.391   1.815  -1.106  1.00  0.00           C  
HETATM   36  H1  UNL     1     -11.316  -2.926  -1.181  1.00  0.00           H  
HETATM   37  H2  UNL     1     -12.932  -2.713  -1.893  1.00  0.00           H  
HETATM   38  H3  UNL     1     -12.771  -3.606  -0.283  1.00  0.00           H  
HETATM   39  H4  UNL     1     -11.684  -1.439   0.601  1.00  0.00           H  
HETATM   40  H5  UNL     1     -13.499  -1.342   0.275  1.00  0.00           H  
HETATM   41  H6  UNL     1     -12.940  -0.356  -1.990  1.00  0.00           H  
HETATM   42  H7  UNL     1     -11.218  -0.477  -1.545  1.00  0.00           H  
HETATM   43  H8  UNL     1     -11.628   0.951   0.432  1.00  0.00           H  
HETATM   44  H9  UNL     1     -13.404   1.019   0.019  1.00  0.00           H  
HETATM   45  H10 UNL     1     -12.342   3.088  -0.919  1.00  0.00           H  
HETATM   46  H11 UNL     1     -12.884   1.966  -2.154  1.00  0.00           H  
HETATM   47  H12 UNL     1     -10.786   2.856  -2.850  1.00  0.00           H  
HETATM   48  H13 UNL     1     -10.757   1.110  -2.706  1.00  0.00           H  
HETATM   49  H14 UNL     1      -9.298   3.187  -0.950  1.00  0.00           H  
HETATM   50  H15 UNL     1      -8.710   2.106  -2.204  1.00  0.00           H  
HETATM   51  H16 UNL     1      -9.514   1.253   0.654  1.00  0.00           H  
HETATM   52  H17 UNL     1      -8.933   0.138  -0.670  1.00  0.00           H  
HETATM   53  H18 UNL     1      -7.038   1.649  -0.947  1.00  0.00           H  
HETATM   54  H19 UNL     1      -7.735   2.653   0.448  1.00  0.00           H  
HETATM   55  H20 UNL     1      -7.102  -0.322   0.574  1.00  0.00           H  
HETATM   56  H21 UNL     1      -7.735   0.734   1.905  1.00  0.00           H  
HETATM   57  H22 UNL     1      -5.647   1.954   2.039  1.00  0.00           H  
HETATM   58  H23 UNL     1      -5.454   0.201   2.282  1.00  0.00           H  
HETATM   59  H24 UNL     1      -4.712  -0.049  -0.071  1.00  0.00           H  
HETATM   60  H25 UNL     1      -4.881   1.694  -0.357  1.00  0.00           H  
HETATM   61  H26 UNL     1      -3.274   2.252   1.397  1.00  0.00           H  
HETATM   62  H27 UNL     1      -2.592   1.320   0.045  1.00  0.00           H  
HETATM   63  H28 UNL     1      -3.510   0.315   2.815  1.00  0.00           H  
HETATM   64  H29 UNL     1      -1.851   0.661   2.424  1.00  0.00           H  
HETATM   65  H30 UNL     1      -2.313  -1.688   2.493  1.00  0.00           H  
HETATM   66  H31 UNL     1      -3.732  -1.591   1.476  1.00  0.00           H  
HETATM   67  H32 UNL     1      -2.327  -1.181  -0.590  1.00  0.00           H  
HETATM   68  H33 UNL     1      -2.100  -2.755   0.285  1.00  0.00           H  
HETATM   69  H34 UNL     1       0.079  -2.021   1.131  1.00  0.00           H  
HETATM   70  H35 UNL     1      -0.147  -1.923  -0.686  1.00  0.00           H  
HETATM   71  H36 UNL     1      -0.181   0.489   1.183  1.00  0.00           H  
HETATM   72  H37 UNL     1      -0.434   0.517  -0.611  1.00  0.00           H  
HETATM   73  H38 UNL     1       1.969   0.942   0.231  1.00  0.00           H  
HETATM   74  H39 UNL     1       1.859  -0.639   1.033  1.00  0.00           H  
HETATM   75  H40 UNL     1       1.781  -1.835  -1.105  1.00  0.00           H  
HETATM   76  H41 UNL     1       1.723  -0.295  -2.030  1.00  0.00           H  
HETATM   77  H42 UNL     1       3.834   0.427  -1.132  1.00  0.00           H  
HETATM   78  H43 UNL     1       3.910  -1.099  -2.033  1.00  0.00           H  
HETATM   79  H44 UNL     1       3.815  -0.957   1.073  1.00  0.00           H  
HETATM   80  H45 UNL     1       3.950  -2.404   0.065  1.00  0.00           H  
HETATM   81  H46 UNL     1       6.022  -1.688   1.106  1.00  0.00           H  
HETATM   82  H47 UNL     1       6.096  -1.861  -0.709  1.00  0.00           H  
HETATM   83  H48 UNL     1       5.804   0.728  -0.784  1.00  0.00           H  
HETATM   84  H49 UNL     1       5.998   1.714   1.311  1.00  0.00           H  
HETATM   85  H50 UNL     1       8.223   0.002  -0.688  1.00  0.00           H  
HETATM   86  H51 UNL     1       7.880   1.438   0.283  1.00  0.00           H  
HETATM   87  H52 UNL     1       7.939  -1.343   1.568  1.00  0.00           H  
HETATM   88  H53 UNL     1       8.197   0.394   3.359  1.00  0.00           H  
HETATM   89  H54 UNL     1       9.858   0.992   1.787  1.00  0.00           H  
HETATM   90  H55 UNL     1       9.920  -0.628   2.638  1.00  0.00           H  
HETATM   91  H56 UNL     1      10.394  -1.825   0.727  1.00  0.00           H  
HETATM   92  H57 UNL     1      10.200  -0.378  -0.378  1.00  0.00           H  
HETATM   93  H58 UNL     1      12.181   0.566   1.073  1.00  0.00           H  
HETATM   94  H59 UNL     1      12.224  -1.095   1.821  1.00  0.00           H  
HETATM   95  H60 UNL     1      12.421  -2.216  -0.239  1.00  0.00           H  
HETATM   96  H61 UNL     1      13.865  -1.262   0.044  1.00  0.00           H  
HETATM   97  H62 UNL     1      11.533  -0.773  -1.973  1.00  0.00           H  
HETATM   98  H63 UNL     1      13.175  -1.291  -2.332  1.00  0.00           H  
HETATM   99  H64 UNL     1      13.031   0.942  -2.972  1.00  0.00           H  
HETATM  100  H65 UNL     1      14.182   0.744  -1.571  1.00  0.00           H  
HETATM  101  H66 UNL     1      13.035   2.187  -0.272  1.00  0.00           H  
HETATM  102  H67 UNL     1      11.359   1.605  -0.837  1.00  0.00           H  
HETATM  103  H68 UNL     1      12.329   2.769  -1.766  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   39   40
CONECT    3    4   41   42
CONECT    4    5   43   44
CONECT    5    6   45   46
CONECT    6    7   47   48
CONECT    7    8   49   50
CONECT    8    9   51   52
CONECT    9   10   53   54
CONECT   10   11   55   56
CONECT   11   12   57   58
CONECT   12   13   59   60
CONECT   13   14   61   62
CONECT   14   15   63   64
CONECT   15   16   65   66
CONECT   16   17   67   68
CONECT   17   18   69   70
CONECT   18   19   71   72
CONECT   19   20   73   74
CONECT   20   21   75   76
CONECT   21   22   77   78
CONECT   22   23   79   80
CONECT   23   24   81   82
CONECT   24   25   26   83
CONECT   25   84
CONECT   26   27   85   86
CONECT   27   28   29   87
CONECT   28   88
CONECT   29   30   89   90
CONECT   30   31   91   92
CONECT   31   32   93   94
CONECT   32   33   95   96
CONECT   33   34   97   98
CONECT   34   35   99  100
CONECT   35  101  102  103
END

HMDB0031276
     RDKit          3D
erythro-8,10-Tritriacontanediol
103102  0  0  0  0  0  0  0  0999 V2000
  -12.3971   -2.7959   -0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5042   -1.4992   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2385   -0.3575   -1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3371    0.9805   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0805    2.0724   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7939    2.0357   -2.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4996    2.1490   -1.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0386    1.1839   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5832    1.6531    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0620    0.7065    1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6720    0.9928    1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371    0.9508    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535    1.2359    0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422    0.2797    1.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708   -1.1246    1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9246   -1.6112    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626   -1.4543    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -0.0454    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384   -0.0595    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508   -0.7577   -1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743   -0.6712   -1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070   -1.3087    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195   -1.2357    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1997    0.1780    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    0.7800    1.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6858    0.3264    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1940   -0.2697    1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5959    0.3719    2.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6821   -0.0870    1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5149   -0.7049    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0121   -0.4901    0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7765   -1.1228   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000   -0.6317   -1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0686    0.7483   -1.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3912    1.8153   -1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3157   -2.9259   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9319   -2.7132   -1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7714   -3.6065   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6837   -1.4391    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4986   -1.3424    0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9401   -0.3559   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2177   -0.4771   -1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6280    0.9510    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4036    1.0187    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3419    3.0881   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8836    1.9661   -2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7864    2.8562   -2.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7574    1.1098   -2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2976    3.1870   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7098    2.1061   -2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5141    1.2525    0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9334    0.1382   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0383    1.6492   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7346    2.6534    0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1019   -0.3217    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7352    0.7337    1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6470    1.9537    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4536    0.2012    2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7119   -0.0487   -0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8811    1.6940   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740    2.2524    1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916    1.3197    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096    0.3152    2.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511    0.6607    2.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126   -1.6885    2.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324   -1.5913    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274   -1.1813   -0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0995   -2.7546    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788   -2.0208    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1466   -1.9234   -0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813    0.4893    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    0.5170   -0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687    0.9420    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   -0.6392    1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7810   -1.8354   -1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228   -0.2950   -2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340    0.4268   -1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103   -1.0986   -2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150   -0.9573    1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496   -2.4043    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0224   -1.6882    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0957   -1.8615   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8044    0.7279   -0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9982    1.7139    1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2231    0.0019   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8796    1.4382    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9391   -1.3435    1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1971    0.3938    3.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8576    0.9922    1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204   -0.6278    2.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3939   -1.8254    0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2002   -0.3778   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1810    0.5665    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2241   -1.0953    1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4205   -2.2163   -0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8649   -1.2621    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5335   -0.7728   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1754   -1.2915   -2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0308    0.9420   -2.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1821    0.7444   -1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0351    2.1874   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3591    1.6050   -0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3290    2.7691   -1.7663 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  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  0
 18 72  1  0
 19 73  1  0
 19 74  1  0
 20 75  1  0
 20 76  1  0
 21 77  1  0
 21 78  1  0
 22 79  1  0
 22 80  1  0
 23 81  1  0
 23 82  1  0
 24 83  1  0
 25 84  1  0
 26 85  1  0
 26 86  1  0
 27 87  1  0
 28 88  1  0
 29 89  1  0
 29 90  1  0
 30 91  1  0
 30 92  1  0
 31 93  1  0
 31 94  1  0
 32 95  1  0
 32 96  1  0
 33 97  1  0
 33 98  1  0
 34 99  1  0
 34100  1  0
 35101  1  0
 35102  1  0
 35103  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8,10-Tritriacontanediol	HMDB
erythro-Form	HMDB

Chemical Formula

C₃₃H₆₈O₂

Average Molecular Weight

496.8918

Monoisotopic Molecular Weight

496.52193142

IUPAC Name

tritriacontane-8,10-diol

Traditional Name

tritriacontane-8,10-diol

CAS Registry Number

193419-79-3

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCCC

InChI Identifier

InChI=1S/C33H68O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-33(35)31-32(34)29-27-25-8-6-4-2/h32-35H,3-31H2,1-2H3

InChI Key

GZDHMHSDMDWLIJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0031276)
Cell membrane (HMDB: HMDB0031276)

Biofluid or Excreta

Urine (HMDB: HMDB0031276)

Cellular substructure

Extracellular (HMDB: HMDB0031276)
Membrane (HMDB: HMDB0031276)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031276)

Source

Endogenous

Endogenous (HMDB: HMDB0031276)

Plant

Plant (HMDB: HMDB0031276)

Animal

Animal (HMDB: HMDB0031276)

Exogenous

Food

Food (HMDB: HMDB0031276)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031276)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031276)

Cellular process

Cell signaling (HMDB: HMDB0031276)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031276)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031276)

Nutrient

Nutrient (HMDB: HMDB0031276)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031276)

Emulsifier (HMDB: HMDB0031276)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	79 - 82 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.0e-05 g/L	ALOGPS
logP	10.16	ALOGPS
logP	12.29	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	14.88	ChemAxon
pKa (Strongest Basic)	-2.7	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	30	ChemAxon
Refractivity	156.93 m³·mol⁻¹	ChemAxon
Polarizability	70.56 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	232.412	31661259
DarkChem	[M-H]-	233.09	31661259
DeepCCS	[M+H]+	228.183	30932474
DeepCCS	[M-H]-	225.633	30932474
DeepCCS	[M-2H]-	258.997	30932474
DeepCCS	[M+Na]+	234.526	30932474
AllCCS	[M+H]+	252.2	32859911
AllCCS	[M+H-H2O]+	250.8	32859911
AllCCS	[M+NH4]+	253.5	32859911
AllCCS	[M+Na]+	253.9	32859911
AllCCS	[M-H]-	231.9	32859911
AllCCS	[M+Na-2H]-	235.3	32859911
AllCCS	[M+HCOO]-	239.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
erythro-8,10-Tritriacontanediol	CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCCC	3117.0	Standard polar	33892256
erythro-8,10-Tritriacontanediol	CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCCC	3575.8	Standard non polar	33892256
erythro-8,10-Tritriacontanediol	CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCCC	3717.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
erythro-8,10-Tritriacontanediol,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCC(CC(O)CCCCCCC)O[Si](C)(C)C	3642.2	Semi standard non polar	33892256
erythro-8,10-Tritriacontanediol,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(CCCCCCC)O[Si](C)(C)C	3642.5	Semi standard non polar	33892256
erythro-8,10-Tritriacontanediol,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCC(CC(CCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3673.1	Semi standard non polar	33892256
erythro-8,10-Tritriacontanediol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCC(CC(O)CCCCCCC)O[Si](C)(C)C(C)(C)C	3951.5	Semi standard non polar	33892256
erythro-8,10-Tritriacontanediol,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(CCCCCCC)O[Si](C)(C)C(C)(C)C	3952.2	Semi standard non polar	33892256
erythro-8,10-Tritriacontanediol,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCC(CC(CCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4220.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - erythro-8,10-Tritriacontanediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-5916700000-16bd2a719fa878fd971e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - erythro-8,10-Tritriacontanediol GC-MS (2 TMS) - 70eV, Positive	splash10-004l-9431287000-56a98653dff0c6a54c71	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - erythro-8,10-Tritriacontanediol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Tritriacontanediol 10V, Positive-QTOF	splash10-004j-0000900000-0238430597b1bc9fefaf	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Tritriacontanediol 20V, Positive-QTOF	splash10-01t9-1737900000-f785b5c8fab5dc1d5108	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Tritriacontanediol 40V, Positive-QTOF	splash10-05bo-3696200000-cb9ea98d501a720808dc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Tritriacontanediol 10V, Negative-QTOF	splash10-0002-0001900000-e12da14220da235ca3d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Tritriacontanediol 20V, Negative-QTOF	splash10-00ov-0607900000-53ad6bef79d0931e1da3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Tritriacontanediol 40V, Negative-QTOF	splash10-00vm-3609100000-3d3cde26a324bc59e9f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Tritriacontanediol 10V, Negative-QTOF	splash10-0002-0000900000-cb2147efe48aa3c97aa7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Tritriacontanediol 20V, Negative-QTOF	splash10-0002-0201900000-a1a509d89013e6fa8027	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Tritriacontanediol 40V, Negative-QTOF	splash10-0092-2203900000-fa0e6f3eca4404f72a53	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Tritriacontanediol 10V, Positive-QTOF	splash10-002b-2000900000-abd8bd938611e05f542a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Tritriacontanediol 20V, Positive-QTOF	splash10-0aba-9103600000-dee4c2b7f6122a9db2b2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Tritriacontanediol 40V, Positive-QTOF	splash10-0a4l-9000000000-a9052b7e4b2ed8d3e2c8	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003320

KNApSAcK ID

Not Available

Chemspider ID

23255610

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85739780

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

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

Showing metabocard for erythro-8,10-Tritriacontanediol (HMDB0031276)

MOL for HMDB0031276 (erythro-8,10-Tritriacontanediol)

3D MOL for HMDB0031276 (erythro-8,10-Tritriacontanediol)

3D SDF for HMDB0031276 (erythro-8,10-Tritriacontanediol)

3D-SDF for HMDB0031276 (erythro-8,10-Tritriacontanediol)

PDB for HMDB0031276 (erythro-8,10-Tritriacontanediol)

3D PDB for HMDB0031276 (erythro-8,10-Tritriacontanediol)

SMILES for HMDB0031276 (erythro-8,10-Tritriacontanediol)

INCHI for HMDB0031276 (erythro-8,10-Tritriacontanediol)

Structure for HMDB0031276 (erythro-8,10-Tritriacontanediol)

3D Structure for HMDB0031276 (erythro-8,10-Tritriacontanediol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra