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

2012-09-12 02:40:10 UTC

Update Date

2022-03-07 02:56:51 UTC

HMDB ID

HMDB0041032

Secondary Accession Numbers

HMDB41032

Metabolite Identification

Common Name

25-Methyl-21-tritriacontene-1,9,11-triol

Description

25-Methyl-21-tritriacontene-1,9,11-triol 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 significant number of articles have been published on 25-Methyl-21-tritriacontene-1,9,11-triol.

Structure

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

  Mrv0541 05061312212D          

 37 36  0  0  0  0            999 V2000
   -3.8151    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 17 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
 32  2  1  0  0  0  0
 32 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 28  1  0  0  0  0
 33 31  1  0  0  0  0
 34 29  1  0  0  0  0
 34 31  1  0  0  0  0
 35 30  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
M  END

HMDB0041032
     RDKit          3D
25-Methyl-21-tritriacontene-1,9,11-triol
105104  0  0  0  0  0  0  0  0999 V2000
   13.2593    2.2670    1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4507    2.0275   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3361    0.5541   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6318    0.0668   -1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1826    0.2540   -1.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6108    1.5984   -1.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2180    1.8510   -2.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0243    1.5816   -1.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5117    0.3170   -0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3383   -0.3270    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0976   -0.6445   -2.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5586   -1.9101   -1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666   -1.5969   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843   -1.8752    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0688   -1.5295    1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324   -0.8677    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974   -0.4954    1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079   -1.6487    1.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926   -2.6986    1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796   -2.1807    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242   -1.5612    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087   -2.6041    1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5172   -2.1350    2.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5887   -1.6270    1.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1783   -0.5468    0.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7496   -1.2344    2.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8833   -0.6730    1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1840    0.4573    0.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2775   -1.5276    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3793   -1.3448   -0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7989   -0.3155   -1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4189    0.9921   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6705    1.9229   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1211    3.3088   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3840    3.6715    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6031    3.3351   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7754    3.7445    0.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5432    2.1054    1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6252    3.2948    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0345    1.4932    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5659    2.6306   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0799    2.4357   -1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8667    0.0960    0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4012    0.1124   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7971   -1.0706   -1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1506    0.4109   -2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6924   -0.4464   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9653   -0.2943   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6625    2.0365   -0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3340    2.2814   -2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1902    3.0070   -2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0639    1.5211   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0650    2.2964   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064    2.1367   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5103    0.5703   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7439   -1.2832   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7441   -0.4817    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1435    0.3814    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3827   -0.1025   -2.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9683   -0.9234   -2.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624   -2.5508   -2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368   -2.4510   -0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500   -1.1138   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1512   -2.3686    1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6869   -2.4679    1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137   -0.8169    2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886   -1.5682   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    0.0568    0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    0.1538    2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    0.1118    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675   -1.2593    2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395   -2.1750    2.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380   -3.5179    1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870   -3.1925    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721   -3.0122   -0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504   -1.3882   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450   -1.2239   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805   -0.7092    1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100   -3.4577    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305   -3.0759    2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2193   -1.2805    2.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9309   -2.9193    2.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9279   -2.4556    0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7650    0.1366    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0928   -2.0139    2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4250   -0.3511    2.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6863   -0.2707    1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1957    1.2057    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2995   -1.7482   -0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3627   -2.5975    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3780   -2.3436   -1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3557   -1.6064   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4043   -0.7624   -2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8431   -0.0341   -2.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4288    0.7070   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7993    1.4325   -2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6181    1.9958   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5145    1.4920    0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2504    3.8037    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9748    3.8507   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3862    4.8175    0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4515    3.3627    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6095    4.0069   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7352    2.3443   -0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5384    4.4406    0.9894 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
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  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
 35 36  1  0
 36 37  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 13 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
 36103  1  0
 36104  1  0
 37105  1  0
M  END

  Mrv0541 05061312212D          

 37 36  0  0  0  0            999 V2000
   -3.8151    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 17 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
 32  2  1  0  0  0  0
 32 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 28  1  0  0  0  0
 33 31  1  0  0  0  0
 34 29  1  0  0  0  0
 34 31  1  0  0  0  0
 35 30  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041032

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC(C)CC\C=C\CCCCCCCCCC(O)CC(O)CCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C34H68O3/c1-3-4-5-6-16-21-26-32(2)27-22-17-12-10-8-7-9-11-13-18-23-28-33(36)31-34(37)29-24-19-14-15-20-25-30-35/h12,17,32-37H,3-11,13-16,18-31H2,1-2H3/b17-12+

> <INCHI_KEY>
BOYBJOZTRHQFNM-SFQUDFHCSA-N

> <FORMULA>
C34H68O3

> <MOLECULAR_WEIGHT>
524.9019

> <EXACT_MASS>
524.516846042

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
72.696287639406

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(21E)-25-methyltritriacont-21-ene-1,9,11-triol

> <ALOGPS_LOGP>
9.86

> <JCHEM_LOGP>
10.776679610666665

> <ALOGPS_LOGS>
-7.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.580027371897199

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.87722134438365

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096606376

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
164.52450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(21E)-25-methyltritriacont-21-ene-1,9,11-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041032
     RDKit          3D
25-Methyl-21-tritriacontene-1,9,11-triol
105104  0  0  0  0  0  0  0  0999 V2000
   13.2593    2.2670    1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4507    2.0275   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3361    0.5541   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6318    0.0668   -1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1826    0.2540   -1.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6108    1.5984   -1.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2180    1.8510   -2.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0243    1.5816   -1.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5117    0.3170   -0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3383   -0.3270    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0976   -0.6445   -2.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5586   -1.9101   -1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666   -1.5969   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843   -1.8752    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0688   -1.5295    1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324   -0.8677    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974   -0.4954    1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079   -1.6487    1.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926   -2.6986    1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796   -2.1807    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242   -1.5612    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087   -2.6041    1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5172   -2.1350    2.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5887   -1.6270    1.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1783   -0.5468    0.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7496   -1.2344    2.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8833   -0.6730    1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1840    0.4573    0.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2775   -1.5276    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3793   -1.3448   -0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7989   -0.3155   -1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4189    0.9921   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6705    1.9229   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1211    3.3088   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3840    3.6715    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6031    3.3351   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7754    3.7445    0.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5432    2.1054    1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6252    3.2948    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0345    1.4932    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5659    2.6306   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0799    2.4357   -1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8667    0.0960    0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4012    0.1124   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7971   -1.0706   -1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1506    0.4109   -2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6924   -0.4464   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9653   -0.2943   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6625    2.0365   -0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3340    2.2814   -2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1902    3.0070   -2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0639    1.5211   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0650    2.2964   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064    2.1367   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5103    0.5703   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7439   -1.2832   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7441   -0.4817    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1435    0.3814    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3827   -0.1025   -2.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9683   -0.9234   -2.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624   -2.5508   -2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368   -2.4510   -0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500   -1.1138   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1512   -2.3686    1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6869   -2.4679    1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137   -0.8169    2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886   -1.5682   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    0.0568    0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    0.1538    2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    0.1118    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675   -1.2593    2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395   -2.1750    2.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380   -3.5179    1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870   -3.1925    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721   -3.0122   -0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504   -1.3882   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450   -1.2239   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805   -0.7092    1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100   -3.4577    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305   -3.0759    2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2193   -1.2805    2.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9309   -2.9193    2.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9279   -2.4556    0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7650    0.1366    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0928   -2.0139    2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4250   -0.3511    2.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6863   -0.2707    1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1957    1.2057    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2995   -1.7482   -0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3627   -2.5975    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3780   -2.3436   -1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3557   -1.6064   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4043   -0.7624   -2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8431   -0.0341   -2.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4288    0.7070   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7993    1.4325   -2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6181    1.9958   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5145    1.4920    0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2504    3.8037    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9748    3.8507   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3862    4.8175    0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4515    3.3627    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6095    4.0069   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7352    2.3443   -0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5384    4.4406    0.9894 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
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  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
 35 36  1  0
 36 37  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 13 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
 36103  1  0
 36104  1  0
 37105  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      -7.122   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.548   5.128   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.788   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.454   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.121   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.787   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.883   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.222   6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.555   7.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.453   7.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.549   7.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.888   7.438   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.889   6.668   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.881   6.668   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.215   6.668   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.554   6.668   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.223   7.438   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.214   7.438   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.882   7.438   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.221   7.438   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      35.556   6.668   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.548   6.668   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      36.890   7.438   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      22.219   5.128   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      24.887   5.128   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   32                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   16                                                       
CONECT    7    8    9                                                       
CONECT    8    7   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   17                                                       
CONECT   13   11   18                                                       
CONECT   14   15   19                                                       
CONECT   15   14   20                                                       
CONECT   16    6   21                                                       
CONECT   17   12   22                                                       
CONECT   18   13   23                                                       
CONECT   19   14   24                                                       
CONECT   20   15   25                                                       
CONECT   21   16   26                                                       
CONECT   22   17   27                                                       
CONECT   23   18   28                                                       
CONECT   24   19   29                                                       
CONECT   25   20   30                                                       
CONECT   26   21   32                                                       
CONECT   27   22   32                                                       
CONECT   28   23   33                                                       
CONECT   29   24   34                                                       
CONECT   30   25   35                                                       
CONECT   31   33   34                                                       
CONECT   32    2   26   27                                                  
CONECT   33   28   31   36                                                  
CONECT   34   29   31   37                                                  
CONECT   35   30                                                            
CONECT   36   33                                                            
CONECT   37   34                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   72    0
END

COMPND    HMDB0041032
HETATM    1  C1  UNL     1      13.259   2.267   1.071  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.451   2.028  -0.236  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.336   0.554  -0.398  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.632   0.067  -1.570  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.183   0.254  -1.799  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.611   1.598  -1.862  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.218   1.851  -2.213  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.024   1.582  -1.470  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.512   0.317  -0.942  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.338  -0.327   0.110  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.098  -0.645  -2.053  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.559  -1.910  -1.465  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.367  -1.597  -0.615  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.284  -1.875   0.669  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.069  -1.529   1.432  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.032  -0.868   0.556  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.797  -0.495   1.351  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.108  -1.649   1.992  1.00  0.00           C  
HETATM   19  C19 UNL     1      -0.393  -2.699   1.042  1.00  0.00           C  
HETATM   20  C20 UNL     1      -1.380  -2.181   0.054  1.00  0.00           C  
HETATM   21  C21 UNL     1      -2.624  -1.561   0.706  1.00  0.00           C  
HETATM   22  C22 UNL     1      -3.309  -2.604   1.519  1.00  0.00           C  
HETATM   23  C23 UNL     1      -4.517  -2.135   2.244  1.00  0.00           C  
HETATM   24  C24 UNL     1      -5.589  -1.627   1.337  1.00  0.00           C  
HETATM   25  O1  UNL     1      -5.178  -0.547   0.589  1.00  0.00           O  
HETATM   26  C25 UNL     1      -6.750  -1.234   2.180  1.00  0.00           C  
HETATM   27  C26 UNL     1      -7.883  -0.673   1.312  1.00  0.00           C  
HETATM   28  O2  UNL     1      -7.184   0.457   0.705  1.00  0.00           O  
HETATM   29  C27 UNL     1      -8.278  -1.528   0.198  1.00  0.00           C  
HETATM   30  C28 UNL     1      -9.379  -1.345  -0.715  1.00  0.00           C  
HETATM   31  C29 UNL     1      -9.799  -0.316  -1.597  1.00  0.00           C  
HETATM   32  C30 UNL     1     -10.419   0.992  -1.274  1.00  0.00           C  
HETATM   33  C31 UNL     1      -9.671   1.923  -0.463  1.00  0.00           C  
HETATM   34  C32 UNL     1     -10.121   3.309  -0.226  1.00  0.00           C  
HETATM   35  C33 UNL     1     -11.384   3.672   0.395  1.00  0.00           C  
HETATM   36  C34 UNL     1     -12.603   3.335  -0.359  1.00  0.00           C  
HETATM   37  O3  UNL     1     -13.775   3.745   0.325  1.00  0.00           O  
HETATM   38  H1  UNL     1      12.543   2.105   1.899  1.00  0.00           H  
HETATM   39  H2  UNL     1      13.625   3.295   1.130  1.00  0.00           H  
HETATM   40  H3  UNL     1      14.034   1.493   1.144  1.00  0.00           H  
HETATM   41  H4  UNL     1      11.566   2.631  -0.210  1.00  0.00           H  
HETATM   42  H5  UNL     1      13.080   2.436  -1.087  1.00  0.00           H  
HETATM   43  H6  UNL     1      11.867   0.096   0.552  1.00  0.00           H  
HETATM   44  H7  UNL     1      13.401   0.112  -0.359  1.00  0.00           H  
HETATM   45  H8  UNL     1      11.797  -1.071  -1.627  1.00  0.00           H  
HETATM   46  H9  UNL     1      12.151   0.411  -2.539  1.00  0.00           H  
HETATM   47  H10 UNL     1       9.692  -0.446  -1.067  1.00  0.00           H  
HETATM   48  H11 UNL     1       9.965  -0.294  -2.795  1.00  0.00           H  
HETATM   49  H12 UNL     1       9.663   2.036  -0.768  1.00  0.00           H  
HETATM   50  H13 UNL     1      10.334   2.281  -2.392  1.00  0.00           H  
HETATM   51  H14 UNL     1       8.190   3.007  -2.442  1.00  0.00           H  
HETATM   52  H15 UNL     1       8.064   1.521  -3.347  1.00  0.00           H  
HETATM   53  H16 UNL     1       7.065   2.296  -0.526  1.00  0.00           H  
HETATM   54  H17 UNL     1       6.106   2.137  -1.976  1.00  0.00           H  
HETATM   55  H18 UNL     1       5.510   0.570  -0.442  1.00  0.00           H  
HETATM   56  H19 UNL     1       7.744  -1.283  -0.184  1.00  0.00           H  
HETATM   57  H20 UNL     1       6.744  -0.482   1.070  1.00  0.00           H  
HETATM   58  H21 UNL     1       8.144   0.381   0.428  1.00  0.00           H  
HETATM   59  H22 UNL     1       5.383  -0.102  -2.680  1.00  0.00           H  
HETATM   60  H23 UNL     1       6.968  -0.923  -2.688  1.00  0.00           H  
HETATM   61  H24 UNL     1       5.162  -2.551  -2.304  1.00  0.00           H  
HETATM   62  H25 UNL     1       6.337  -2.451  -0.926  1.00  0.00           H  
HETATM   63  H26 UNL     1       3.550  -1.114  -1.125  1.00  0.00           H  
HETATM   64  H27 UNL     1       5.151  -2.369   1.137  1.00  0.00           H  
HETATM   65  H28 UNL     1       2.687  -2.468   1.882  1.00  0.00           H  
HETATM   66  H29 UNL     1       3.414  -0.817   2.237  1.00  0.00           H  
HETATM   67  H30 UNL     1       1.789  -1.568  -0.270  1.00  0.00           H  
HETATM   68  H31 UNL     1       2.424   0.057   0.098  1.00  0.00           H  
HETATM   69  H32 UNL     1       1.173   0.154   2.184  1.00  0.00           H  
HETATM   70  H33 UNL     1       0.094   0.112   0.775  1.00  0.00           H  
HETATM   71  H34 UNL     1      -0.768  -1.259   2.543  1.00  0.00           H  
HETATM   72  H35 UNL     1       0.739  -2.175   2.741  1.00  0.00           H  
HETATM   73  H36 UNL     1      -0.838  -3.518   1.626  1.00  0.00           H  
HETATM   74  H37 UNL     1       0.487  -3.192   0.519  1.00  0.00           H  
HETATM   75  H38 UNL     1      -1.772  -3.012  -0.576  1.00  0.00           H  
HETATM   76  H39 UNL     1      -0.950  -1.388  -0.593  1.00  0.00           H  
HETATM   77  H40 UNL     1      -3.245  -1.224  -0.156  1.00  0.00           H  
HETATM   78  H41 UNL     1      -2.280  -0.709   1.295  1.00  0.00           H  
HETATM   79  H42 UNL     1      -3.610  -3.458   0.861  1.00  0.00           H  
HETATM   80  H43 UNL     1      -2.630  -3.076   2.274  1.00  0.00           H  
HETATM   81  H44 UNL     1      -4.219  -1.280   2.928  1.00  0.00           H  
HETATM   82  H45 UNL     1      -4.931  -2.919   2.919  1.00  0.00           H  
HETATM   83  H46 UNL     1      -5.928  -2.456   0.640  1.00  0.00           H  
HETATM   84  H47 UNL     1      -4.765   0.137   1.156  1.00  0.00           H  
HETATM   85  H48 UNL     1      -7.093  -2.014   2.869  1.00  0.00           H  
HETATM   86  H49 UNL     1      -6.425  -0.351   2.802  1.00  0.00           H  
HETATM   87  H50 UNL     1      -8.686  -0.271   1.926  1.00  0.00           H  
HETATM   88  H51 UNL     1      -7.196   1.206   1.335  1.00  0.00           H  
HETATM   89  H52 UNL     1      -7.300  -1.748  -0.447  1.00  0.00           H  
HETATM   90  H53 UNL     1      -8.363  -2.597   0.657  1.00  0.00           H  
HETATM   91  H54 UNL     1      -9.378  -2.344  -1.386  1.00  0.00           H  
HETATM   92  H55 UNL     1     -10.356  -1.606  -0.082  1.00  0.00           H  
HETATM   93  H56 UNL     1     -10.404  -0.762  -2.511  1.00  0.00           H  
HETATM   94  H57 UNL     1      -8.843  -0.034  -2.237  1.00  0.00           H  
HETATM   95  H58 UNL     1     -11.429   0.707  -0.780  1.00  0.00           H  
HETATM   96  H59 UNL     1     -10.799   1.432  -2.254  1.00  0.00           H  
HETATM   97  H60 UNL     1      -8.618   1.996  -0.885  1.00  0.00           H  
HETATM   98  H61 UNL     1      -9.515   1.492   0.585  1.00  0.00           H  
HETATM   99  H62 UNL     1      -9.250   3.804   0.358  1.00  0.00           H  
HETATM  100  H63 UNL     1      -9.975   3.851  -1.237  1.00  0.00           H  
HETATM  101  H64 UNL     1     -11.386   4.817   0.510  1.00  0.00           H  
HETATM  102  H65 UNL     1     -11.451   3.363   1.485  1.00  0.00           H  
HETATM  103  H66 UNL     1     -12.609   4.007  -1.282  1.00  0.00           H  
HETATM  104  H67 UNL     1     -12.735   2.344  -0.729  1.00  0.00           H  
HETATM  105  H68 UNL     1     -13.538   4.441   0.989  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   41   42
CONECT    3    4   43   44
CONECT    4    5   45   46
CONECT    5    6   47   48
CONECT    6    7   49   50
CONECT    7    8   51   52
CONECT    8    9   53   54
CONECT    9   10   11   55
CONECT   10   56   57   58
CONECT   11   12   59   60
CONECT   12   13   61   62
CONECT   13   14   14   63
CONECT   14   15   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   36  101  102
CONECT   36   37  103  104
CONECT   37  105
END

HMDB0041032
     RDKit          3D
25-Methyl-21-tritriacontene-1,9,11-triol
105104  0  0  0  0  0  0  0  0999 V2000
   13.2593    2.2670    1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4507    2.0275   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3361    0.5541   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6318    0.0668   -1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1826    0.2540   -1.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6108    1.5984   -1.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2180    1.8510   -2.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0243    1.5816   -1.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5117    0.3170   -0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3383   -0.3270    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0976   -0.6445   -2.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5586   -1.9101   -1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666   -1.5969   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843   -1.8752    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0688   -1.5295    1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324   -0.8677    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974   -0.4954    1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079   -1.6487    1.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926   -2.6986    1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796   -2.1807    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242   -1.5612    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087   -2.6041    1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5172   -2.1350    2.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5887   -1.6270    1.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1783   -0.5468    0.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7496   -1.2344    2.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8833   -0.6730    1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1840    0.4573    0.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2775   -1.5276    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3793   -1.3448   -0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7989   -0.3155   -1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4189    0.9921   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6705    1.9229   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1211    3.3088   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3840    3.6715    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6031    3.3351   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7754    3.7445    0.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5432    2.1054    1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6252    3.2948    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0345    1.4932    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5659    2.6306   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0799    2.4357   -1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8667    0.0960    0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4012    0.1124   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7971   -1.0706   -1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1506    0.4109   -2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6924   -0.4464   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9653   -0.2943   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6625    2.0365   -0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3340    2.2814   -2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1902    3.0070   -2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0639    1.5211   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0650    2.2964   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064    2.1367   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5103    0.5703   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7439   -1.2832   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7441   -0.4817    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1435    0.3814    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3827   -0.1025   -2.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9683   -0.9234   -2.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624   -2.5508   -2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368   -2.4510   -0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500   -1.1138   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1512   -2.3686    1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6869   -2.4679    1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137   -0.8169    2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886   -1.5682   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    0.0568    0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    0.1538    2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    0.1118    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675   -1.2593    2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395   -2.1750    2.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380   -3.5179    1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870   -3.1925    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721   -3.0122   -0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504   -1.3882   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450   -1.2239   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805   -0.7092    1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100   -3.4577    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305   -3.0759    2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2193   -1.2805    2.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9309   -2.9193    2.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9279   -2.4556    0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7650    0.1366    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0928   -2.0139    2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4250   -0.3511    2.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6863   -0.2707    1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1957    1.2057    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2995   -1.7482   -0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3627   -2.5975    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3780   -2.3436   -1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3557   -1.6064   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4043   -0.7624   -2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8431   -0.0341   -2.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4288    0.7070   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7993    1.4325   -2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6181    1.9958   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5145    1.4920    0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2504    3.8037    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9748    3.8507   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3862    4.8175    0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4515    3.3627    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6095    4.0069   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7352    2.3443   -0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5384    4.4406    0.9894 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
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  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
 35 36  1  0
 36 37  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 13 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
 36103  1  0
 36104  1  0
 37105  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₄H₆₈O₃

Average Molecular Weight

524.9019

Monoisotopic Molecular Weight

524.516846042

IUPAC Name

(21E)-25-methyltritriacont-21-ene-1,9,11-triol

Traditional Name

(21E)-25-methyltritriacont-21-ene-1,9,11-triol

CAS Registry Number

151454-19-2

SMILES

CCCCCCCCC(C)CC\C=C\CCCCCCCCCC(O)CC(O)CCCCCCCCO

InChI Identifier

InChI=1S/C34H68O3/c1-3-4-5-6-16-21-26-32(2)27-22-17-12-10-8-7-9-11-13-18-23-28-33(36)31-34(37)29-24-19-14-15-20-25-30-35/h12,17,32-37H,3-11,13-16,18-31H2,1-2H3/b17-12+

InChI Key

BOYBJOZTRHQFNM-SFQUDFHCSA-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
Polyol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0041032)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041032)

Source

Endogenous

Endogenous (HMDB: HMDB0041032)

Plant

Plant (HMDB: HMDB0041032)

Animal

Animal (HMDB: HMDB0041032)

Exogenous

Food

Food (HMDB: HMDB0041032)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Exogenous (HMDB: HMDB0041032)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041032)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041032)

Lipid metabolism pathway (HMDB: HMDB0041032)

Biochemical process

Lipid transport (HMDB: HMDB0041032)

Role

Biological role

Energy source (HMDB: HMDB0041032)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041032)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	83 - 84 °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	4.1e-05 g/L	ALOGPS
logP	9.86	ALOGPS
logP	10.78	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	14.88	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	164.52 m³·mol⁻¹	ChemAxon
Polarizability	72.7 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]+	238.157	31661259
DarkChem	[M-H]-	237.053	31661259
DeepCCS	[M+H]+	243.471	30932474
DeepCCS	[M-H]-	240.53	30932474
DeepCCS	[M-2H]-	275.53	30932474
DeepCCS	[M+Na]+	250.882	30932474
AllCCS	[M+H]+	247.9	32859911
AllCCS	[M+H-H2O]+	246.6	32859911
AllCCS	[M+NH4]+	249.2	32859911
AllCCS	[M+Na]+	249.5	32859911
AllCCS	[M-H]-	236.0	32859911
AllCCS	[M+Na-2H]-	241.3	32859911
AllCCS	[M+HCOO]-	247.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
25-Methyl-21-tritriacontene-1,9,11-triol	CCCCCCCCC(C)CC\C=C\CCCCCCCCCC(O)CC(O)CCCCCCCCO	3006.2	Standard polar	33892256
25-Methyl-21-tritriacontene-1,9,11-triol	CCCCCCCCC(C)CC\C=C\CCCCCCCCCC(O)CC(O)CCCCCCCCO	3508.3	Standard non polar	33892256
25-Methyl-21-tritriacontene-1,9,11-triol	CCCCCCCCC(C)CC\C=C\CCCCCCCCCC(O)CC(O)CCCCCCCCO	3997.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
25-Methyl-21-tritriacontene-1,9,11-triol,1TMS,isomer #1	CCCCCCCCC(C)CC/C=C/CCCCCCCCCC(CC(O)CCCCCCCCO)O[Si](C)(C)C	3945.7	Semi standard non polar	33892256
25-Methyl-21-tritriacontene-1,9,11-triol,1TMS,isomer #2	CCCCCCCCC(C)CC/C=C/CCCCCCCCCC(O)CC(CCCCCCCCO)O[Si](C)(C)C	3945.8	Semi standard non polar	33892256
25-Methyl-21-tritriacontene-1,9,11-triol,1TMS,isomer #3	CCCCCCCCC(C)CC/C=C/CCCCCCCCCC(O)CC(O)CCCCCCCCO[Si](C)(C)C	4087.5	Semi standard non polar	33892256
25-Methyl-21-tritriacontene-1,9,11-triol,2TMS,isomer #1	CCCCCCCCC(C)CC/C=C/CCCCCCCCCC(CC(CCCCCCCCO)O[Si](C)(C)C)O[Si](C)(C)C	3960.4	Semi standard non polar	33892256
25-Methyl-21-tritriacontene-1,9,11-triol,2TMS,isomer #2	CCCCCCCCC(C)CC/C=C/CCCCCCCCCC(CC(O)CCCCCCCCO[Si](C)(C)C)O[Si](C)(C)C	3997.5	Semi standard non polar	33892256
25-Methyl-21-tritriacontene-1,9,11-triol,2TMS,isomer #3	CCCCCCCCC(C)CC/C=C/CCCCCCCCCC(O)CC(CCCCCCCCO[Si](C)(C)C)O[Si](C)(C)C	3997.5	Semi standard non polar	33892256
25-Methyl-21-tritriacontene-1,9,11-triol,3TMS,isomer #1	CCCCCCCCC(C)CC/C=C/CCCCCCCCCC(CC(CCCCCCCCO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3932.5	Semi standard non polar	33892256
25-Methyl-21-tritriacontene-1,9,11-triol,1TBDMS,isomer #1	CCCCCCCCC(C)CC/C=C/CCCCCCCCCC(CC(O)CCCCCCCCO)O[Si](C)(C)C(C)(C)C	4237.7	Semi standard non polar	33892256
25-Methyl-21-tritriacontene-1,9,11-triol,1TBDMS,isomer #2	CCCCCCCCC(C)CC/C=C/CCCCCCCCCC(O)CC(CCCCCCCCO)O[Si](C)(C)C(C)(C)C	4237.7	Semi standard non polar	33892256
25-Methyl-21-tritriacontene-1,9,11-triol,1TBDMS,isomer #3	CCCCCCCCC(C)CC/C=C/CCCCCCCCCC(O)CC(O)CCCCCCCCO[Si](C)(C)C(C)(C)C	4330.0	Semi standard non polar	33892256
25-Methyl-21-tritriacontene-1,9,11-triol,2TBDMS,isomer #1	CCCCCCCCC(C)CC/C=C/CCCCCCCCCC(CC(CCCCCCCCO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4469.4	Semi standard non polar	33892256
25-Methyl-21-tritriacontene-1,9,11-triol,2TBDMS,isomer #2	CCCCCCCCC(C)CC/C=C/CCCCCCCCCC(CC(O)CCCCCCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4518.2	Semi standard non polar	33892256
25-Methyl-21-tritriacontene-1,9,11-triol,2TBDMS,isomer #3	CCCCCCCCC(C)CC/C=C/CCCCCCCCCC(O)CC(CCCCCCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4518.2	Semi standard non polar	33892256
25-Methyl-21-tritriacontene-1,9,11-triol,3TBDMS,isomer #1	CCCCCCCCC(C)CC/C=C/CCCCCCCCCC(CC(CCCCCCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4718.9	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 - 25-Methyl-21-tritriacontene-1,9,11-triol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-6936130000-eae6a8ecf93d0e82d26b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 25-Methyl-21-tritriacontene-1,9,11-triol GC-MS (2 TMS) - 70eV, Positive	splash10-0uki-9323186000-fc2479a335d974c96b12	2017-10-06	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 - 25-Methyl-21-tritriacontene-1,9,11-triol 10V, Positive-QTOF	splash10-0a4r-0100590000-8c097271deb959c587fd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Methyl-21-tritriacontene-1,9,11-triol 20V, Positive-QTOF	splash10-0a4r-4906750000-d3fd9759c3640cdd275d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Methyl-21-tritriacontene-1,9,11-triol 40V, Positive-QTOF	splash10-052g-9544200000-7db2ea6320b0b14a5ac7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Methyl-21-tritriacontene-1,9,11-triol 10V, Negative-QTOF	splash10-00di-0000290000-56aaa8c59a4bd29a0c4d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Methyl-21-tritriacontene-1,9,11-triol 20V, Negative-QTOF	splash10-05fr-0707590000-ea2f10187f7ecf933f97	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Methyl-21-tritriacontene-1,9,11-triol 40V, Negative-QTOF	splash10-006y-4907010000-089acd39bf50ad00210b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Methyl-21-tritriacontene-1,9,11-triol 10V, Positive-QTOF	splash10-0a70-2101290000-4e0dde8976bceb9f3454	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Methyl-21-tritriacontene-1,9,11-triol 20V, Positive-QTOF	splash10-0adi-9201120000-424437e975f651b94b32	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Methyl-21-tritriacontene-1,9,11-triol 40V, Positive-QTOF	splash10-0a4l-9011000000-78c8951dd9c3a776968a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Methyl-21-tritriacontene-1,9,11-triol 10V, Negative-QTOF	splash10-00di-0000090000-e11534456618cf8a723f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Methyl-21-tritriacontene-1,9,11-triol 20V, Negative-QTOF	splash10-00di-0101190000-10bdb4e3c5e3c6c35eab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Methyl-21-tritriacontene-1,9,11-triol 40V, Negative-QTOF	splash10-052g-4114920000-7a5b9b50b788ca9085da	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB020902

KNApSAcK ID

C00057100

Chemspider ID

35015079

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753012

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 25-Methyl-21-tritriacontene-1,9,11-triol (HMDB0041032)

MOL for HMDB0041032 (25-Methyl-21-tritriacontene-1,9,11-triol)

3D MOL for HMDB0041032 (25-Methyl-21-tritriacontene-1,9,11-triol)

3D SDF for HMDB0041032 (25-Methyl-21-tritriacontene-1,9,11-triol)

3D-SDF for HMDB0041032 (25-Methyl-21-tritriacontene-1,9,11-triol)

PDB for HMDB0041032 (25-Methyl-21-tritriacontene-1,9,11-triol)

3D PDB for HMDB0041032 (25-Methyl-21-tritriacontene-1,9,11-triol)

SMILES for HMDB0041032 (25-Methyl-21-tritriacontene-1,9,11-triol)

INCHI for HMDB0041032 (25-Methyl-21-tritriacontene-1,9,11-triol)

Structure for HMDB0041032 (25-Methyl-21-tritriacontene-1,9,11-triol)

3D Structure for HMDB0041032 (25-Methyl-21-tritriacontene-1,9,11-triol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra