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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:37:40 UTC

Update Date

2022-03-07 02:54:34 UTC

HMDB ID

HMDB0035617

Secondary Accession Numbers

HMDB35617

Metabolite Identification

Common Name

6-Hydroxy-8-heptacosanone

Description

6-Hydroxy-8-heptacosanone 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 6-Hydroxy-8-heptacosanone.

Structure

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

  Mrv0541 05061308362D          

 29 28  0  0  0  0            999 V2000
  -11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9941    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2796    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5651    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8507    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1362    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21  6  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 26 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  2  0  0  0  0
M  END

HMDB0035617
     RDKit          3D
6-Hydroxy-8-heptacosanone
 83 82  0  0  0  0  0  0  0  0999 V2000
   10.3644   -0.7318   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7552   -0.2760    0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7630    0.5540    1.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4763   -0.0673    1.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6080   -0.5880    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3358   -1.1077    1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3690   -1.6619    0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161   -0.6513   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2452    0.4795    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    1.5746   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649    1.3685   -1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.8200   -1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -0.5561   -0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1078   -1.1941   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0041   -1.2945   -1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6655   -0.0216   -1.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916   -0.2632   -2.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768    1.0097   -3.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1132    1.7374   -2.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1584    0.9839   -1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4635   -0.1367   -1.6975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8423    1.6195   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9050    0.5765    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7154    0.4212   -0.8648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7519    1.2345    1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7666    0.6305    2.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9167   -0.1600    1.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9002   -1.5477    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2378   -1.9856    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1896   -1.8446   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5291   -0.1734   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2860   -0.5860   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7366    0.2752    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9518   -1.2201    1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5560    1.4503    0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2569    1.0306    2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6272   -0.8564    2.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8839    0.7211    2.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4177    0.1878    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1183   -1.4706    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6688   -1.9429    2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9207   -0.3258    2.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4650   -1.9792    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970   -2.5756    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2171   -1.1820   -1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7317   -0.2572   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727    0.9691    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    0.1927    1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996    2.2258   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325    2.3059    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816    2.4018   -2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846    0.7601   -2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614    0.7819   -2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976    1.5455   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912   -0.6816   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783   -1.1854   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361   -0.6467    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601   -2.2144   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792   -1.9964   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775   -1.8707   -2.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2513    0.3091   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779    0.8200   -2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660   -1.0396   -2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127   -0.6628   -3.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579    1.7125   -3.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907    0.7477   -3.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675    2.6655   -2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532    2.0846   -1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120    1.8219    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3919    2.5455   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4043   -0.3291    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9709    1.3753   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0087    1.8477    1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2640    2.1593    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2442    0.1123    3.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2302    1.5443    2.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5112    0.4738    0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6920   -0.1305    2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5261   -2.2365    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9965   -1.9403    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5873   -1.4106   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1401   -2.0100    0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5206   -3.0650   -0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
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 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
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 16 62  1  0
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 19 67  1  0
 19 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 24 72  1  0
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 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 29 83  1  0
M  END

  Mrv0541 05061308362D          

 29 28  0  0  0  0            999 V2000
  -11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9941    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2796    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5651    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8507    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1362    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21  6  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 26 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035617

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)CC(O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C27H54O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-27(29)25-26(28)23-21-6-4-2/h26,28H,3-25H2,1-2H3

> <INCHI_KEY>
YFSISXAKEZHDMI-UHFFFAOYSA-N

> <FORMULA>
C27H54O2

> <MOLECULAR_WEIGHT>
410.7165

> <EXACT_MASS>
410.412380972

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
56.908868654573304

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxyheptacosan-8-one

> <ALOGPS_LOGP>
9.46

> <JCHEM_LOGP>
10.057051065333333

> <ALOGPS_LOGS>
-7.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.19689014344606

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.082041443001216

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7614646119952395

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
128.18609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxyheptacosan-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035617
     RDKit          3D
6-Hydroxy-8-heptacosanone
 83 82  0  0  0  0  0  0  0  0999 V2000
   10.3644   -0.7318   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7552   -0.2760    0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7630    0.5540    1.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4763   -0.0673    1.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6080   -0.5880    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3358   -1.1077    1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3690   -1.6619    0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161   -0.6513   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2452    0.4795    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    1.5746   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649    1.3685   -1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.8200   -1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -0.5561   -0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1078   -1.1941   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0041   -1.2945   -1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6655   -0.0216   -1.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916   -0.2632   -2.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768    1.0097   -3.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1132    1.7374   -2.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1584    0.9839   -1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4635   -0.1367   -1.6975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8423    1.6195   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9050    0.5765    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7154    0.4212   -0.8648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7519    1.2345    1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7666    0.6305    2.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9167   -0.1600    1.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9002   -1.5477    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2378   -1.9856    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1896   -1.8446   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5291   -0.1734   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2860   -0.5860   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7366    0.2752    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9518   -1.2201    1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5560    1.4503    0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2569    1.0306    2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6272   -0.8564    2.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8839    0.7211    2.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4177    0.1878    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1183   -1.4706    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6688   -1.9429    2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9207   -0.3258    2.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4650   -1.9792    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970   -2.5756    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2171   -1.1820   -1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7317   -0.2572   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727    0.9691    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    0.1927    1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996    2.2258   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325    2.3059    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816    2.4018   -2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846    0.7601   -2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614    0.7819   -2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976    1.5455   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912   -0.6816   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783   -1.1854   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361   -0.6467    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601   -2.2144   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792   -1.9964   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775   -1.8707   -2.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2513    0.3091   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779    0.8200   -2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660   -1.0396   -2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127   -0.6628   -3.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579    1.7125   -3.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907    0.7477   -3.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675    2.6655   -2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532    2.0846   -1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120    1.8219    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3919    2.5455   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4043   -0.3291    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9709    1.3753   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0087    1.8477    1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2640    2.1593    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2442    0.1123    3.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2302    1.5443    2.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5112    0.4738    0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6920   -0.1305    2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5261   -2.2365    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9965   -1.9403    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5873   -1.4106   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1401   -2.0100    0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5206   -3.0650   -0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 29 83  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     -22.124  12.773   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.552  12.773   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -20.790  12.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.218  12.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -19.456  12.773   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.885  12.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -18.123  12.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.789  12.773   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -15.455  12.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.122  12.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.788  12.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.454  12.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.121  12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.787  12.773   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.453  12.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.119  12.773   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.786  12.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.452  12.773   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.118  12.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.785  12.773   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.551  12.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.549  12.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.217  12.773   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.883  12.773   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.550  12.773   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.884  12.003   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.216  12.003   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.884  10.463   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.216  10.463   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   21                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   22                                                       
CONECT   21    6   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   26                                                       
CONECT   24   22   27                                                       
CONECT   25   26   27                                                       
CONECT   26   23   25   28                                                  
CONECT   27   24   25   29                                                  
CONECT   28   26                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

COMPND    HMDB0035617
HETATM    1  C1  UNL     1      10.364  -0.732  -0.416  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.755  -0.276   0.952  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.763   0.554   1.652  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.476  -0.067   1.988  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.608  -0.588   0.889  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.336  -1.108   1.573  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.369  -1.662   0.580  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.916  -0.651  -0.446  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.245   0.479   0.300  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.730   1.575  -0.537  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.765   1.368  -1.608  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.403   0.820  -1.369  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.381  -0.556  -0.890  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.108  -1.194  -0.515  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.004  -1.295  -1.468  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.666  -0.022  -1.817  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.792  -0.263  -2.829  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.477   1.010  -3.195  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.113   1.737  -2.060  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.158   0.984  -1.356  1.00  0.00           C  
HETATM   21  O1  UNL     1      -5.463  -0.137  -1.698  1.00  0.00           O  
HETATM   22  C21 UNL     1      -5.842   1.619  -0.212  1.00  0.00           C  
HETATM   23  C22 UNL     1      -6.905   0.577   0.327  1.00  0.00           C  
HETATM   24  O2  UNL     1      -7.715   0.421  -0.865  1.00  0.00           O  
HETATM   25  C23 UNL     1      -7.752   1.235   1.317  1.00  0.00           C  
HETATM   26  C24 UNL     1      -8.767   0.630   2.141  1.00  0.00           C  
HETATM   27  C25 UNL     1      -9.917  -0.160   1.778  1.00  0.00           C  
HETATM   28  C26 UNL     1      -9.900  -1.548   1.310  1.00  0.00           C  
HETATM   29  C27 UNL     1      -9.238  -1.986   0.080  1.00  0.00           C  
HETATM   30  H1  UNL     1      10.190  -1.845  -0.480  1.00  0.00           H  
HETATM   31  H2  UNL     1       9.529  -0.173  -0.872  1.00  0.00           H  
HETATM   32  H3  UNL     1      11.286  -0.586  -1.071  1.00  0.00           H  
HETATM   33  H4  UNL     1      11.737   0.275   0.871  1.00  0.00           H  
HETATM   34  H5  UNL     1      10.952  -1.220   1.567  1.00  0.00           H  
HETATM   35  H6  UNL     1       9.556   1.450   0.989  1.00  0.00           H  
HETATM   36  H7  UNL     1      10.257   1.031   2.550  1.00  0.00           H  
HETATM   37  H8  UNL     1       8.627  -0.856   2.782  1.00  0.00           H  
HETATM   38  H9  UNL     1       7.884   0.721   2.570  1.00  0.00           H  
HETATM   39  H10 UNL     1       7.418   0.188   0.160  1.00  0.00           H  
HETATM   40  H11 UNL     1       8.118  -1.471   0.405  1.00  0.00           H  
HETATM   41  H12 UNL     1       6.669  -1.943   2.223  1.00  0.00           H  
HETATM   42  H13 UNL     1       5.921  -0.326   2.232  1.00  0.00           H  
HETATM   43  H14 UNL     1       4.465  -1.979   1.139  1.00  0.00           H  
HETATM   44  H15 UNL     1       5.797  -2.576   0.135  1.00  0.00           H  
HETATM   45  H16 UNL     1       4.217  -1.182  -1.130  1.00  0.00           H  
HETATM   46  H17 UNL     1       5.732  -0.257  -1.061  1.00  0.00           H  
HETATM   47  H18 UNL     1       5.173   0.969   0.841  1.00  0.00           H  
HETATM   48  H19 UNL     1       3.646   0.193   1.151  1.00  0.00           H  
HETATM   49  H20 UNL     1       4.600   2.226  -0.892  1.00  0.00           H  
HETATM   50  H21 UNL     1       3.232   2.306   0.204  1.00  0.00           H  
HETATM   51  H22 UNL     1       2.582   2.402  -2.080  1.00  0.00           H  
HETATM   52  H23 UNL     1       3.185   0.760  -2.471  1.00  0.00           H  
HETATM   53  H24 UNL     1       0.961   0.782  -2.436  1.00  0.00           H  
HETATM   54  H25 UNL     1       0.798   1.546  -0.785  1.00  0.00           H  
HETATM   55  H26 UNL     1       2.091  -0.682  -0.034  1.00  0.00           H  
HETATM   56  H27 UNL     1       1.878  -1.185  -1.730  1.00  0.00           H  
HETATM   57  H28 UNL     1      -0.236  -0.647   0.444  1.00  0.00           H  
HETATM   58  H29 UNL     1       0.360  -2.214  -0.063  1.00  0.00           H  
HETATM   59  H30 UNL     1      -1.779  -1.996  -1.011  1.00  0.00           H  
HETATM   60  H31 UNL     1      -0.677  -1.871  -2.386  1.00  0.00           H  
HETATM   61  H32 UNL     1      -2.251   0.309  -0.882  1.00  0.00           H  
HETATM   62  H33 UNL     1      -1.078   0.820  -2.080  1.00  0.00           H  
HETATM   63  H34 UNL     1      -3.466  -1.040  -2.458  1.00  0.00           H  
HETATM   64  H35 UNL     1      -2.313  -0.663  -3.747  1.00  0.00           H  
HETATM   65  H36 UNL     1      -2.758   1.712  -3.675  1.00  0.00           H  
HETATM   66  H37 UNL     1      -4.291   0.748  -3.923  1.00  0.00           H  
HETATM   67  H38 UNL     1      -4.568   2.666  -2.472  1.00  0.00           H  
HETATM   68  H39 UNL     1      -3.353   2.085  -1.318  1.00  0.00           H  
HETATM   69  H40 UNL     1      -5.112   1.822   0.592  1.00  0.00           H  
HETATM   70  H41 UNL     1      -6.392   2.546  -0.474  1.00  0.00           H  
HETATM   71  H42 UNL     1      -6.404  -0.329   0.499  1.00  0.00           H  
HETATM   72  H43 UNL     1      -7.971   1.375  -1.070  1.00  0.00           H  
HETATM   73  H44 UNL     1      -7.009   1.848   1.973  1.00  0.00           H  
HETATM   74  H45 UNL     1      -8.264   2.159   0.797  1.00  0.00           H  
HETATM   75  H46 UNL     1      -8.244   0.112   3.076  1.00  0.00           H  
HETATM   76  H47 UNL     1      -9.230   1.544   2.743  1.00  0.00           H  
HETATM   77  H48 UNL     1     -10.511   0.474   0.989  1.00  0.00           H  
HETATM   78  H49 UNL     1     -10.692  -0.130   2.655  1.00  0.00           H  
HETATM   79  H50 UNL     1      -9.526  -2.237   2.155  1.00  0.00           H  
HETATM   80  H51 UNL     1     -10.997  -1.940   1.247  1.00  0.00           H  
HETATM   81  H52 UNL     1      -9.587  -1.411  -0.801  1.00  0.00           H  
HETATM   82  H53 UNL     1      -8.140  -2.010   0.086  1.00  0.00           H  
HETATM   83  H54 UNL     1      -9.521  -3.065  -0.166  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   55   56
CONECT   14   15   57   58
CONECT   15   16   59   60
CONECT   16   17   61   62
CONECT   17   18   63   64
CONECT   18   19   65   66
CONECT   19   20   67   68
CONECT   20   21   21   22
CONECT   22   23   69   70
CONECT   23   24   25   71
CONECT   24   72
CONECT   25   26   73   74
CONECT   26   27   75   76
CONECT   27   28   77   78
CONECT   28   29   79   80
CONECT   29   81   82   83
END

HMDB0035617
     RDKit          3D
6-Hydroxy-8-heptacosanone
 83 82  0  0  0  0  0  0  0  0999 V2000
   10.3644   -0.7318   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7552   -0.2760    0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7630    0.5540    1.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4763   -0.0673    1.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6080   -0.5880    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3358   -1.1077    1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3690   -1.6619    0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161   -0.6513   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2452    0.4795    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    1.5746   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649    1.3685   -1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.8200   -1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -0.5561   -0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1078   -1.1941   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0041   -1.2945   -1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6655   -0.0216   -1.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916   -0.2632   -2.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768    1.0097   -3.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1132    1.7374   -2.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1584    0.9839   -1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4635   -0.1367   -1.6975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8423    1.6195   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9050    0.5765    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7154    0.4212   -0.8648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7519    1.2345    1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7666    0.6305    2.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9167   -0.1600    1.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9002   -1.5477    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2378   -1.9856    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1896   -1.8446   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5291   -0.1734   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2860   -0.5860   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7366    0.2752    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9518   -1.2201    1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5560    1.4503    0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2569    1.0306    2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6272   -0.8564    2.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8839    0.7211    2.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4177    0.1878    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1183   -1.4706    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6688   -1.9429    2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9207   -0.3258    2.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4650   -1.9792    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970   -2.5756    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2171   -1.1820   -1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7317   -0.2572   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727    0.9691    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    0.1927    1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996    2.2258   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325    2.3059    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816    2.4018   -2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846    0.7601   -2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614    0.7819   -2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976    1.5455   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912   -0.6816   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783   -1.1854   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361   -0.6467    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601   -2.2144   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792   -1.9964   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775   -1.8707   -2.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2513    0.3091   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779    0.8200   -2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660   -1.0396   -2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127   -0.6628   -3.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579    1.7125   -3.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907    0.7477   -3.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675    2.6655   -2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532    2.0846   -1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120    1.8219    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3919    2.5455   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4043   -0.3291    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9709    1.3753   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0087    1.8477    1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2640    2.1593    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2442    0.1123    3.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2302    1.5443    2.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5112    0.4738    0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6920   -0.1305    2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5261   -2.2365    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9965   -1.9403    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5873   -1.4106   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1401   -2.0100    0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5206   -3.0650   -0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 29 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₅₄O₂

Average Molecular Weight

410.7165

Monoisotopic Molecular Weight

410.412380972

IUPAC Name

6-hydroxyheptacosan-8-one

Traditional Name

6-hydroxyheptacosan-8-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)CC(O)CCCCC

InChI Identifier

InChI=1S/C27H54O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-27(29)25-26(28)23-21-6-4-2/h26,28H,3-25H2,1-2H3

InChI Key

YFSISXAKEZHDMI-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
Beta-hydroxy ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0035617)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035617)

Source

Endogenous

Endogenous (HMDB: HMDB0035617)

Animal

Animal (HMDB: HMDB0035617)

Exogenous

Food

Food (HMDB: HMDB0035617)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0035617)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035617)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035617)

Lipid metabolism pathway (HMDB: HMDB0035617)

Cellular process

Cell signaling (HMDB: HMDB0035617)

Biochemical process

Lipid transport (HMDB: HMDB0035617)

Role

Biological role

Energy source (HMDB: HMDB0035617)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035617)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.7e-05 g/L	ALOGPS
logP	9.46	ALOGPS
logP	10.06	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	15.08	ChemAxon
pKa (Strongest Basic)	-2.8	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	24	ChemAxon
Refractivity	128.19 m³·mol⁻¹	ChemAxon
Polarizability	56.91 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]+	209.85	31661259
DarkChem	[M-H]-	211.888	31661259
DeepCCS	[M+H]+	208.156	30932474
DeepCCS	[M-H]-	205.606	30932474
DeepCCS	[M-2H]-	238.808	30932474
DeepCCS	[M+Na]+	214.499	30932474
AllCCS	[M+H]+	227.0	32859911
AllCCS	[M+H-H2O]+	225.0	32859911
AllCCS	[M+NH4]+	228.9	32859911
AllCCS	[M+Na]+	229.4	32859911
AllCCS	[M-H]-	207.8	32859911
AllCCS	[M+Na-2H]-	210.7	32859911
AllCCS	[M+HCOO]-	214.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Hydroxy-8-heptacosanone	CCCCCCCCCCCCCCCCCCCC(=O)CC(O)CCCCC	3334.6	Standard polar	33892256
6-Hydroxy-8-heptacosanone	CCCCCCCCCCCCCCCCCCCC(=O)CC(O)CCCCC	3046.4	Standard non polar	33892256
6-Hydroxy-8-heptacosanone	CCCCCCCCCCCCCCCCCCCC(=O)CC(O)CCCCC	3050.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Hydroxy-8-heptacosanone,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=O)CC(CCCCC)O[Si](C)(C)C	3051.8	Semi standard non polar	33892256
6-Hydroxy-8-heptacosanone,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCC(=CC(O)CCCCC)O[Si](C)(C)C	3095.3	Semi standard non polar	33892256
6-Hydroxy-8-heptacosanone,1TMS,isomer #3	CCCCCCCCCCCCCCCCCCC=C(CC(O)CCCCC)O[Si](C)(C)C	3166.9	Semi standard non polar	33892256
6-Hydroxy-8-heptacosanone,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=CC(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3138.3	Semi standard non polar	33892256
6-Hydroxy-8-heptacosanone,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=CC(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3049.5	Standard non polar	33892256
6-Hydroxy-8-heptacosanone,2TMS,isomer #2	CCCCCCCCCCCCCCCCCCC=C(CC(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3138.0	Semi standard non polar	33892256
6-Hydroxy-8-heptacosanone,2TMS,isomer #2	CCCCCCCCCCCCCCCCCCC=C(CC(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3082.2	Standard non polar	33892256
6-Hydroxy-8-heptacosanone,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=O)CC(CCCCC)O[Si](C)(C)C(C)(C)C	3320.3	Semi standard non polar	33892256
6-Hydroxy-8-heptacosanone,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCC(=CC(O)CCCCC)O[Si](C)(C)C(C)(C)C	3405.3	Semi standard non polar	33892256
6-Hydroxy-8-heptacosanone,1TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCC=C(CC(O)CCCCC)O[Si](C)(C)C(C)(C)C	3426.5	Semi standard non polar	33892256
6-Hydroxy-8-heptacosanone,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=CC(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3686.5	Semi standard non polar	33892256
6-Hydroxy-8-heptacosanone,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=CC(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3334.6	Standard non polar	33892256
6-Hydroxy-8-heptacosanone,2TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCC=C(CC(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3635.5	Semi standard non polar	33892256
6-Hydroxy-8-heptacosanone,2TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCC=C(CC(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3373.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxy-8-heptacosanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6t-3965000000-36484d4effef9d3af7de	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxy-8-heptacosanone GC-MS (1 TMS) - 70eV, Positive	splash10-00dr-9750500000-6db8a89482938b7539b8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxy-8-heptacosanone 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 - 6-Hydroxy-8-heptacosanone 10V, Positive-QTOF	splash10-01ox-1119600000-a6f0a3c44b100b1a4f8b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-heptacosanone 20V, Positive-QTOF	splash10-0v04-5594100000-36da686352edf13078b9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-heptacosanone 40V, Positive-QTOF	splash10-05mp-8893000000-2a3b373e704423acc019	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-heptacosanone 10V, Negative-QTOF	splash10-0a4i-0103900000-49efff48c2ebc121eefc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-heptacosanone 20V, Negative-QTOF	splash10-0a4i-5439400000-ec8a7050a0273bf771fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-heptacosanone 40V, Negative-QTOF	splash10-0a4i-9222000000-230e0a87a8899cb9513a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-heptacosanone 10V, Positive-QTOF	splash10-03dl-6106900000-f838a48584875c461f9f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-heptacosanone 20V, Positive-QTOF	splash10-0706-9122100000-ff2dc612e3f65276e403	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-heptacosanone 40V, Positive-QTOF	splash10-0a4l-9000000000-eb8c2d7fc59b8bf6c591	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-heptacosanone 10V, Negative-QTOF	splash10-0a4i-0000900000-e134796c18cdd24ca5e2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-heptacosanone 20V, Negative-QTOF	splash10-0a4i-3304900000-1fbb168827b8b7b80946	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-heptacosanone 40V, Negative-QTOF	splash10-0a4m-9105000000-a821ea0d3611db95efde	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

FDB014322

KNApSAcK ID

Not Available

Chemspider ID

35013954

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751814

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 6-Hydroxy-8-heptacosanone (HMDB0035617)

MOL for HMDB0035617 (6-Hydroxy-8-heptacosanone)

3D MOL for HMDB0035617 (6-Hydroxy-8-heptacosanone)

3D SDF for HMDB0035617 (6-Hydroxy-8-heptacosanone)

3D-SDF for HMDB0035617 (6-Hydroxy-8-heptacosanone)

PDB for HMDB0035617 (6-Hydroxy-8-heptacosanone)

3D PDB for HMDB0035617 (6-Hydroxy-8-heptacosanone)

SMILES for HMDB0035617 (6-Hydroxy-8-heptacosanone)

INCHI for HMDB0035617 (6-Hydroxy-8-heptacosanone)

Structure for HMDB0035617 (6-Hydroxy-8-heptacosanone)

3D Structure for HMDB0035617 (6-Hydroxy-8-heptacosanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra