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 18:32:45 UTC

Update Date

2022-03-07 02:53:51 UTC

HMDB ID

HMDB0033784

Secondary Accession Numbers

HMDB33784

Metabolite Identification

Common Name

28-Hydroxy-7-octacosanone

Description

28-Hydroxy-7-octacosanone 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 28-Hydroxy-7-octacosanone.

Structure

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


  Mrv0541 05061307212D          

 30 29  0  0  0  0            999 V2000
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8296   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2585   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1151   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9730   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4006   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6874   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6862   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4019   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1164   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8309   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5453   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2598   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9743   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6887   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4032   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  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  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
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22  4  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  2  0  0  0  0
M  END

HMDB0033784
     RDKit          3D
28-Hydroxy-7-octacosanone
 86 85  0  0  0  0  0  0  0  0999 V2000
    8.3863   -3.0644   -1.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653   -3.7244   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0510   -2.7540    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2245   -2.1021    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8043   -1.1252    1.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9430   -0.0125    1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5910    0.9026    2.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0326    0.6730    3.5465 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7152    2.0902    2.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2006    2.0902    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012    3.2740    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073    3.3182    1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085    2.1327    1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6089    1.8671    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380    0.6254    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789    0.2569   -1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322    1.2841   -1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9791    1.6410   -0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653    2.6747   -1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772    2.2691   -2.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3373    1.1018   -2.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6193    0.9737   -2.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5050    0.9318   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8351    0.7669    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5702   -0.4699   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7775   -1.7002    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5024   -2.9714   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8004   -3.0939    0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6159   -3.0991    1.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8154   -4.1708    2.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6750   -3.8784   -2.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3256   -2.6237   -1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7273   -2.3708   -2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049   -4.5369   -0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6487   -4.1231   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4127   -3.3211    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4332   -1.9724   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8031   -1.5559   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8658   -2.8652    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2541   -1.6308    2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7180   -0.6779    2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0166   -0.4826    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4304    0.5380    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8909    2.0329    2.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2968    2.9845    2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    2.2359    0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6678    1.1665    0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185    4.1858    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480    3.3736   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541    3.3964    2.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763    4.2802    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801    1.2296    1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396    2.3419    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845    1.7016   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954    2.7322   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672    0.7074    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472   -0.2145    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946   -0.7461   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070    0.1104   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555    2.1454   -2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    0.8304   -2.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5120    2.1551    0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945    0.7666   -0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481    3.2522   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796    3.4829   -1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176    2.1513   -3.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0124    3.1686   -3.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5925    1.0470   -3.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756    0.1190   -2.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1317    0.0417   -2.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3515    1.7822   -2.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950    0.1443   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198    1.8942   -0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4722    1.6524   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5933    0.7155    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9720   -0.4814   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4834   -0.4999    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5952   -1.7112    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7758   -1.6803   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7190   -2.9499   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8394   -3.8149   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5107   -2.3094    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2656   -4.0760    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6007   -3.2579    2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2233   -2.1448    2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2815   -5.0258    2.2289 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  2  0
  7  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
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  0
 29 85  1  0
 30 86  1  0
M  END


  Mrv0541 05061307212D          

 30 29  0  0  0  0            999 V2000
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8296   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2585   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1151   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9730   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4006   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6874   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6862   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4019   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1164   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8309   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5453   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2598   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9743   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6887   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4032   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  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  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
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22  4  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033784

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C28H56O2/c1-2-3-4-22-25-28(30)26-23-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-24-27-29/h29H,2-27H2,1H3

> <INCHI_KEY>
PTZHJVIKISISFU-UHFFFAOYSA-N

> <FORMULA>
C28H56O2

> <MOLECULAR_WEIGHT>
424.743

> <EXACT_MASS>
424.428031036

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
59.719433893219254

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
28-hydroxyoctacosan-7-one

> <ALOGPS_LOGP>
9.79

> <JCHEM_LOGP>
10.295752180666666

> <ALOGPS_LOGS>
-7.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922574907291213

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
133.2003

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
28-hydroxyoctacosan-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033784
     RDKit          3D
28-Hydroxy-7-octacosanone
 86 85  0  0  0  0  0  0  0  0999 V2000
    8.3863   -3.0644   -1.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653   -3.7244   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0510   -2.7540    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2245   -2.1021    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8043   -1.1252    1.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9430   -0.0125    1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5910    0.9026    2.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0326    0.6730    3.5465 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7152    2.0902    2.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2006    2.0902    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012    3.2740    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073    3.3182    1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085    2.1327    1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6089    1.8671    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380    0.6254    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789    0.2569   -1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322    1.2841   -1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9791    1.6410   -0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653    2.6747   -1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772    2.2691   -2.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3373    1.1018   -2.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6193    0.9737   -2.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5050    0.9318   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8351    0.7669    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5702   -0.4699   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7775   -1.7002    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5024   -2.9714   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8004   -3.0939    0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6159   -3.0991    1.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8154   -4.1708    2.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6750   -3.8784   -2.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3256   -2.6237   -1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7273   -2.3708   -2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049   -4.5369   -0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6487   -4.1231   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4127   -3.3211    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4332   -1.9724   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8031   -1.5559   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8658   -2.8652    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2541   -1.6308    2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7180   -0.6779    2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0166   -0.4826    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4304    0.5380    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8909    2.0329    2.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2968    2.9845    2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    2.2359    0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6678    1.1665    0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185    4.1858    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480    3.3736   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541    3.3964    2.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763    4.2802    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801    1.2296    1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396    2.3419    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845    1.7016   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954    2.7322   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672    0.7074    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472   -0.2145    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946   -0.7461   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070    0.1104   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555    2.1454   -2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    0.8304   -2.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5120    2.1551    0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945    0.7666   -0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481    3.2522   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796    3.4829   -1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176    2.1513   -3.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0124    3.1686   -3.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5925    1.0470   -3.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756    0.1190   -2.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1317    0.0417   -2.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3515    1.7822   -2.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950    0.1443   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198    1.8942   -0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4722    1.6524   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5933    0.7155    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9720   -0.4814   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4834   -0.4999    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5952   -1.7112    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7758   -1.6803   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7190   -2.9499   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8394   -3.8149   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5107   -2.3094    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2656   -4.0760    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6007   -3.2579    2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2233   -2.1448    2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2815   -5.0258    2.2289 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  2  0
  7  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
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  0
 29 85  1  0
 30 86  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      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.723  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.949  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.615  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.283  -3.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.282  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.616  -4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.948  -3.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.950  -3.231   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.614  -4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.284  -4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.281  -3.231   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.617  -3.231   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.947  -4.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.951  -4.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.613  -3.231   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.285  -3.231   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.279  -4.001   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.618  -4.001   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.946  -3.231   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.952  -3.231   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.612  -4.001   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.286  -4.001   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.278  -3.231   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      30.619  -3.231   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.278  -1.691   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3   22                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   23                                                       
CONECT   21   19   24                                                       
CONECT   22    4   25                                                       
CONECT   23   20   26                                                       
CONECT   24   21   27                                                       
CONECT   25   22   28                                                       
CONECT   26   23   28                                                       
CONECT   27   24   29                                                       
CONECT   28   25   26   30                                                  
CONECT   29   27                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

COMPND    HMDB0033784
HETATM    1  C1  UNL     1       8.386  -3.064  -1.993  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.565  -3.724  -0.930  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.051  -2.754   0.118  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.225  -2.102   0.771  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.804  -1.125   1.841  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.943  -0.013   1.327  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.591   0.903   2.438  1.00  0.00           C  
HETATM    8  O1  UNL     1       7.033   0.673   3.547  1.00  0.00           O  
HETATM    9  C8  UNL     1       5.715   2.090   2.235  1.00  0.00           C  
HETATM   10  C9  UNL     1       5.201   2.090   0.829  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.301   3.274   0.550  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.107   3.318   1.443  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.208   2.133   1.367  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.609   1.867   0.022  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.738   0.625   0.157  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.079   0.257  -1.126  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.832   1.284  -1.707  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.979   1.641  -0.787  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.865   2.675  -1.438  1.00  0.00           C  
HETATM   20  C19 UNL     1      -3.477   2.269  -2.701  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.337   1.102  -2.844  1.00  0.00           C  
HETATM   22  C21 UNL     1      -5.619   0.974  -2.110  1.00  0.00           C  
HETATM   23  C22 UNL     1      -5.505   0.932  -0.641  1.00  0.00           C  
HETATM   24  C23 UNL     1      -6.835   0.767   0.070  1.00  0.00           C  
HETATM   25  C24 UNL     1      -7.570  -0.470  -0.285  1.00  0.00           C  
HETATM   26  C25 UNL     1      -6.777  -1.700   0.048  1.00  0.00           C  
HETATM   27  C26 UNL     1      -7.502  -2.971  -0.305  1.00  0.00           C  
HETATM   28  C27 UNL     1      -8.800  -3.094   0.421  1.00  0.00           C  
HETATM   29  C28 UNL     1      -8.616  -3.099   1.919  1.00  0.00           C  
HETATM   30  O2  UNL     1      -7.815  -4.171   2.279  1.00  0.00           O  
HETATM   31  H1  UNL     1       8.675  -3.878  -2.713  1.00  0.00           H  
HETATM   32  H2  UNL     1       9.326  -2.624  -1.652  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.727  -2.371  -2.553  1.00  0.00           H  
HETATM   34  H4  UNL     1       8.105  -4.537  -0.434  1.00  0.00           H  
HETATM   35  H5  UNL     1       6.649  -4.123  -1.439  1.00  0.00           H  
HETATM   36  H6  UNL     1       6.413  -3.321   0.804  1.00  0.00           H  
HETATM   37  H7  UNL     1       6.433  -1.972  -0.409  1.00  0.00           H  
HETATM   38  H8  UNL     1       8.803  -1.556  -0.006  1.00  0.00           H  
HETATM   39  H9  UNL     1       8.866  -2.865   1.286  1.00  0.00           H  
HETATM   40  H10 UNL     1       7.254  -1.631   2.666  1.00  0.00           H  
HETATM   41  H11 UNL     1       8.718  -0.678   2.297  1.00  0.00           H  
HETATM   42  H12 UNL     1       6.017  -0.483   0.886  1.00  0.00           H  
HETATM   43  H13 UNL     1       7.430   0.538   0.481  1.00  0.00           H  
HETATM   44  H14 UNL     1       4.891   2.033   2.985  1.00  0.00           H  
HETATM   45  H15 UNL     1       6.297   2.985   2.486  1.00  0.00           H  
HETATM   46  H16 UNL     1       6.098   2.236   0.161  1.00  0.00           H  
HETATM   47  H17 UNL     1       4.668   1.166   0.607  1.00  0.00           H  
HETATM   48  H18 UNL     1       4.918   4.186   0.803  1.00  0.00           H  
HETATM   49  H19 UNL     1       4.048   3.374  -0.506  1.00  0.00           H  
HETATM   50  H20 UNL     1       3.454   3.396   2.501  1.00  0.00           H  
HETATM   51  H21 UNL     1       2.576   4.280   1.247  1.00  0.00           H  
HETATM   52  H22 UNL     1       2.680   1.230   1.772  1.00  0.00           H  
HETATM   53  H23 UNL     1       1.340   2.342   2.059  1.00  0.00           H  
HETATM   54  H24 UNL     1       2.385   1.702  -0.755  1.00  0.00           H  
HETATM   55  H25 UNL     1       0.995   2.732  -0.288  1.00  0.00           H  
HETATM   56  H26 UNL     1       0.067   0.707   1.017  1.00  0.00           H  
HETATM   57  H27 UNL     1       1.447  -0.215   0.406  1.00  0.00           H  
HETATM   58  H28 UNL     1      -0.395  -0.746  -1.043  1.00  0.00           H  
HETATM   59  H29 UNL     1       0.907   0.110  -1.879  1.00  0.00           H  
HETATM   60  H30 UNL     1      -0.255   2.145  -2.032  1.00  0.00           H  
HETATM   61  H31 UNL     1      -1.298   0.830  -2.614  1.00  0.00           H  
HETATM   62  H32 UNL     1      -1.512   2.155   0.105  1.00  0.00           H  
HETATM   63  H33 UNL     1      -2.495   0.767  -0.391  1.00  0.00           H  
HETATM   64  H34 UNL     1      -3.448   3.252  -0.711  1.00  0.00           H  
HETATM   65  H35 UNL     1      -2.080   3.483  -1.754  1.00  0.00           H  
HETATM   66  H36 UNL     1      -2.618   2.151  -3.454  1.00  0.00           H  
HETATM   67  H37 UNL     1      -4.012   3.169  -3.124  1.00  0.00           H  
HETATM   68  H38 UNL     1      -4.592   1.047  -3.967  1.00  0.00           H  
HETATM   69  H39 UNL     1      -3.776   0.119  -2.733  1.00  0.00           H  
HETATM   70  H40 UNL     1      -6.132   0.042  -2.526  1.00  0.00           H  
HETATM   71  H41 UNL     1      -6.352   1.782  -2.452  1.00  0.00           H  
HETATM   72  H42 UNL     1      -4.795   0.144  -0.350  1.00  0.00           H  
HETATM   73  H43 UNL     1      -5.120   1.894  -0.262  1.00  0.00           H  
HETATM   74  H44 UNL     1      -7.472   1.652  -0.076  1.00  0.00           H  
HETATM   75  H45 UNL     1      -6.593   0.715   1.160  1.00  0.00           H  
HETATM   76  H46 UNL     1      -7.972  -0.481  -1.318  1.00  0.00           H  
HETATM   77  H47 UNL     1      -8.483  -0.500   0.376  1.00  0.00           H  
HETATM   78  H48 UNL     1      -6.595  -1.711   1.143  1.00  0.00           H  
HETATM   79  H49 UNL     1      -5.776  -1.680  -0.426  1.00  0.00           H  
HETATM   80  H50 UNL     1      -7.719  -2.950  -1.401  1.00  0.00           H  
HETATM   81  H51 UNL     1      -6.839  -3.815  -0.047  1.00  0.00           H  
HETATM   82  H52 UNL     1      -9.511  -2.309   0.092  1.00  0.00           H  
HETATM   83  H53 UNL     1      -9.266  -4.076   0.133  1.00  0.00           H  
HETATM   84  H54 UNL     1      -9.601  -3.258   2.409  1.00  0.00           H  
HETATM   85  H55 UNL     1      -8.223  -2.145   2.287  1.00  0.00           H  
HETATM   86  H56 UNL     1      -8.282  -5.026   2.229  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8    8    9
CONECT    9   10   44   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   52   53
CONECT   14   15   54   55
CONECT   15   16   56   57
CONECT   16   17   58   59
CONECT   17   18   60   61
CONECT   18   19   62   63
CONECT   19   20   64   65
CONECT   20   21   66   67
CONECT   21   22   68   69
CONECT   22   23   70   71
CONECT   23   24   72   73
CONECT   24   25   74   75
CONECT   25   26   76   77
CONECT   26   27   78   79
CONECT   27   28   80   81
CONECT   28   29   82   83
CONECT   29   30   84   85
CONECT   30   86
END

HMDB0033784
     RDKit          3D
28-Hydroxy-7-octacosanone
 86 85  0  0  0  0  0  0  0  0999 V2000
    8.3863   -3.0644   -1.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653   -3.7244   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0510   -2.7540    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2245   -2.1021    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8043   -1.1252    1.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9430   -0.0125    1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5910    0.9026    2.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0326    0.6730    3.5465 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7152    2.0902    2.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2006    2.0902    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012    3.2740    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073    3.3182    1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085    2.1327    1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6089    1.8671    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380    0.6254    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789    0.2569   -1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322    1.2841   -1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9791    1.6410   -0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653    2.6747   -1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772    2.2691   -2.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3373    1.1018   -2.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6193    0.9737   -2.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5050    0.9318   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8351    0.7669    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5702   -0.4699   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7775   -1.7002    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5024   -2.9714   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8004   -3.0939    0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6159   -3.0991    1.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8154   -4.1708    2.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6750   -3.8784   -2.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3256   -2.6237   -1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7273   -2.3708   -2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049   -4.5369   -0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6487   -4.1231   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4127   -3.3211    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4332   -1.9724   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8031   -1.5559   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8658   -2.8652    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2541   -1.6308    2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7180   -0.6779    2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0166   -0.4826    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4304    0.5380    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8909    2.0329    2.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2968    2.9845    2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    2.2359    0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6678    1.1665    0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185    4.1858    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480    3.3736   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541    3.3964    2.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763    4.2802    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801    1.2296    1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396    2.3419    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845    1.7016   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954    2.7322   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672    0.7074    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472   -0.2145    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946   -0.7461   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070    0.1104   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555    2.1454   -2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    0.8304   -2.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5120    2.1551    0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945    0.7666   -0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481    3.2522   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796    3.4829   -1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176    2.1513   -3.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0124    3.1686   -3.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5925    1.0470   -3.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756    0.1190   -2.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1317    0.0417   -2.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3515    1.7822   -2.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950    0.1443   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198    1.8942   -0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4722    1.6524   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5933    0.7155    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9720   -0.4814   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4834   -0.4999    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5952   -1.7112    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7758   -1.6803   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7190   -2.9499   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8394   -3.8149   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5107   -2.3094    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2656   -4.0760    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6007   -3.2579    2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2233   -2.1448    2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2815   -5.0258    2.2289 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  2  0
  7  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
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  0
 29 85  1  0
 30 86  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₅₆O₂

Average Molecular Weight

424.743

Monoisotopic Molecular Weight

424.428031036

IUPAC Name

28-hydroxyoctacosan-7-one

Traditional Name

28-hydroxyoctacosan-7-one

CAS Registry Number

138416-85-0

SMILES

CCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C28H56O2/c1-2-3-4-22-25-28(30)26-23-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-24-27-29/h29H,2-27H2,1H3

InChI Key

PTZHJVIKISISFU-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
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0033784)
Cell membrane (HMDB: HMDB0033784)

Biofluid or Excreta

Urine (HMDB: HMDB0033784)

Cellular substructure

Extracellular (HMDB: HMDB0033784)
Membrane (HMDB: HMDB0033784)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033784)

Source

Endogenous

Endogenous (HMDB: HMDB0033784)

Plant

Plant (HMDB: HMDB0033784)

Animal

Animal (HMDB: HMDB0033784)

Exogenous

Food

Food (HMDB: HMDB0033784)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0033784)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0033784)

Cellular process

Cell signaling (HMDB: HMDB0033784)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0033784)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033784)

Nutrient

Nutrient (HMDB: HMDB0033784)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033784)

Emulsifier (HMDB: HMDB0033784)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	6.4e-06 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.7e-05 g/L	ALOGPS
logP	9.79	ALOGPS
logP	10.3	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	133.2 m³·mol⁻¹	ChemAxon
Polarizability	59.72 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]+	214.893	31661259
DarkChem	[M-H]-	214.014	31661259
DeepCCS	[M+H]+	212.448	30932474
DeepCCS	[M-H]-	210.09	30932474
DeepCCS	[M-2H]-	242.977	30932474
DeepCCS	[M+Na]+	218.578	30932474
AllCCS	[M+H]+	229.9	32859911
AllCCS	[M+H-H2O]+	228.0	32859911
AllCCS	[M+NH4]+	231.7	32859911
AllCCS	[M+Na]+	232.2	32859911
AllCCS	[M-H]-	211.2	32859911
AllCCS	[M+Na-2H]-	214.2	32859911
AllCCS	[M+HCOO]-	217.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
28-Hydroxy-7-octacosanone	CCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCCO	3422.2	Standard polar	33892256
28-Hydroxy-7-octacosanone	CCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCCO	3254.0	Standard non polar	33892256
28-Hydroxy-7-octacosanone	CCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCCO	3290.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
28-Hydroxy-7-octacosanone,1TMS,isomer #1	CCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C	3371.9	Semi standard non polar	33892256
28-Hydroxy-7-octacosanone,1TMS,isomer #2	CCCCCCC(=CCCCCCCCCCCCCCCCCCCCCO)O[Si](C)(C)C	3343.0	Semi standard non polar	33892256
28-Hydroxy-7-octacosanone,1TMS,isomer #3	CCCCCC=C(CCCCCCCCCCCCCCCCCCCCCO)O[Si](C)(C)C	3331.6	Semi standard non polar	33892256
28-Hydroxy-7-octacosanone,2TMS,isomer #1	CCCCCCC(=CCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C)O[Si](C)(C)C	3418.0	Semi standard non polar	33892256
28-Hydroxy-7-octacosanone,2TMS,isomer #1	CCCCCCC(=CCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C)O[Si](C)(C)C	3339.3	Standard non polar	33892256
28-Hydroxy-7-octacosanone,2TMS,isomer #2	CCCCCC=C(CCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C)O[Si](C)(C)C	3419.4	Semi standard non polar	33892256
28-Hydroxy-7-octacosanone,2TMS,isomer #2	CCCCCC=C(CCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C)O[Si](C)(C)C	3340.9	Standard non polar	33892256
28-Hydroxy-7-octacosanone,1TBDMS,isomer #1	CCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C(C)(C)C	3554.8	Semi standard non polar	33892256
28-Hydroxy-7-octacosanone,1TBDMS,isomer #2	CCCCCCC(=CCCCCCCCCCCCCCCCCCCCCO)O[Si](C)(C)C(C)(C)C	3643.5	Semi standard non polar	33892256
28-Hydroxy-7-octacosanone,1TBDMS,isomer #3	CCCCCC=C(CCCCCCCCCCCCCCCCCCCCCO)O[Si](C)(C)C(C)(C)C	3638.3	Semi standard non polar	33892256
28-Hydroxy-7-octacosanone,2TBDMS,isomer #1	CCCCCCC(=CCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3967.8	Semi standard non polar	33892256
28-Hydroxy-7-octacosanone,2TBDMS,isomer #1	CCCCCCC(=CCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3568.3	Standard non polar	33892256
28-Hydroxy-7-octacosanone,2TBDMS,isomer #2	CCCCCC=C(CCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3973.5	Semi standard non polar	33892256
28-Hydroxy-7-octacosanone,2TBDMS,isomer #2	CCCCCC=C(CCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3570.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Hydroxy-7-octacosanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dr-8986000000-6301e598cda2b3cba5a0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Hydroxy-7-octacosanone GC-MS (1 TMS) - 70eV, Positive	splash10-0230-9732500000-2ed4de8f42dcd4ba149a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Hydroxy-7-octacosanone 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 - 28-Hydroxy-7-octacosanone 10V, Positive-QTOF	splash10-0a6r-0001900000-430f4b109f43bdf389f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxy-7-octacosanone 20V, Positive-QTOF	splash10-05br-7296500000-d4d33d868b36ea6ba2e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxy-7-octacosanone 40V, Positive-QTOF	splash10-0006-9374000000-f66253faf683304b2289	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxy-7-octacosanone 10V, Negative-QTOF	splash10-00di-0002900000-7e6379acad5c71e0dcf5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxy-7-octacosanone 20V, Negative-QTOF	splash10-00di-2207900000-33b3fc5bbf0e73f2c75a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxy-7-octacosanone 40V, Negative-QTOF	splash10-054x-9306000000-535fbfdd4fae99af997a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxy-7-octacosanone 10V, Positive-QTOF	splash10-0a6r-2002900000-abed88f9b67638cd65e3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxy-7-octacosanone 20V, Positive-QTOF	splash10-0a4i-9104600000-a4ca4739e62641b1d389	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxy-7-octacosanone 40V, Positive-QTOF	splash10-052g-9100000000-c2dc1447b9b41ec32e68	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxy-7-octacosanone 10V, Negative-QTOF	splash10-00di-0000900000-9d6156d019d36098c8a7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxy-7-octacosanone 20V, Negative-QTOF	splash10-00di-0001900000-0f75f3663d787cf9217d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Hydroxy-7-octacosanone 40V, Negative-QTOF	splash10-0a4i-9404200000-57e2e0f99dc40faf310d	2021-09-25	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

FDB011942

KNApSAcK ID

Not Available

Chemspider ID

30777030

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15088059

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1838371

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 28-Hydroxy-7-octacosanone (HMDB0033784)

MOL for HMDB0033784 (28-Hydroxy-7-octacosanone)

3D MOL for HMDB0033784 (28-Hydroxy-7-octacosanone)

3D SDF for HMDB0033784 (28-Hydroxy-7-octacosanone)

3D-SDF for HMDB0033784 (28-Hydroxy-7-octacosanone)

PDB for HMDB0033784 (28-Hydroxy-7-octacosanone)

3D PDB for HMDB0033784 (28-Hydroxy-7-octacosanone)

SMILES for HMDB0033784 (28-Hydroxy-7-octacosanone)

INCHI for HMDB0033784 (28-Hydroxy-7-octacosanone)

Structure for HMDB0033784 (28-Hydroxy-7-octacosanone)

3D Structure for HMDB0033784 (28-Hydroxy-7-octacosanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra