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 20:37:43 UTC

Update Date

2022-03-07 02:54:34 UTC

HMDB ID

HMDB0035618

Secondary Accession Numbers

HMDB35618

Metabolite Identification

Common Name

4-Hydroxy-6-heptacosanone

Description

4-Hydroxy-6-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 4-Hydroxy-6-heptacosanone.

Structure

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

  Mrv0541 05061308362D          

 29 28  0  0  0  0            999 V2000
  -13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2316    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5171    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8026    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0882    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3737    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6592    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9448    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5158    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8013    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    6.3197    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  5  1  0  0  0  0
  7  6  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 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  4  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

HMDB0035618
     RDKit          3D
4-Hydroxy-6-heptacosanone
 83 82  0  0  0  0  0  0  0  0999 V2000
  -10.5584    1.5387    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8213    0.6343   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4781    1.4819   -1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7671    0.7472   -2.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4498    0.1951   -2.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6832   -0.5346   -3.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3805   -1.1034   -2.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2310   -2.1411   -1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6201   -1.8977   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9213   -0.7315    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4162   -0.9655    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7139    0.2123    0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349   -0.0273    0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5080    1.1233    1.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9949    0.8748    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553   -0.3706    2.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868   -0.5558    2.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096    0.5757    2.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684    0.5354    2.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9775    0.3927    1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9322   -0.8817    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9457   -0.8694   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0375   -1.8635   -0.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7604    0.3405   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7139    0.0575   -1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9964   -0.2221   -2.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6405    1.2099   -1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5048    1.5438   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3770    0.3842   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6360    0.9337    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8561    2.3727    0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5179    1.8769    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4412   -0.2163   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9595    0.2490    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8321    2.3416   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4548    1.8945   -1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5888    1.3406   -3.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3739   -0.1752   -2.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8718    1.0956   -1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7832   -0.4241   -1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3799   -1.3076   -3.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5441    0.2185   -3.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6089   -0.2606   -2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9674   -1.5654   -3.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7423   -3.0742   -2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418   -2.4417   -1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6571   -1.9184   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1898   -2.8178    0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2115   -0.6510    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1799    0.2347   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -1.0560   -0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1469   -1.8902    0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1156    0.3363    1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745    1.1053    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592   -0.9403    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701   -0.2057   -0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441    1.2501    2.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153    2.0396    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213    1.8030    2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    0.8496    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417   -1.2466    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020   -0.3492    3.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0192   -0.4928    1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1911   -1.5370    2.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939    0.7388    3.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265    1.5583    2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3004   -0.3162    3.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3547    1.4713    3.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088    1.2906    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0388    0.5401    2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9825   -1.2519    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2712   -1.6871    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0878    1.1986   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3569    0.5353    0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2921   -0.8327   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3919   -0.9657   -3.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2399    1.0202   -2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0273    2.1345   -1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8887    1.8418    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1732    2.3746   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8626   -0.1909    0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3224    0.7632    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6179   -0.2823   -0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 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
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 24 73  1  0
 24 74  1  0
 25 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
  -13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2316    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5171    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8026    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0882    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3737    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6592    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9448    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5158    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8013    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    6.3197    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  5  1  0  0  0  0
  7  6  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 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  4  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>
HMDB0035618

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)CC(O)CCC

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

> <INCHI_KEY>
QKRAILWBHKPTOP-UHFFFAOYSA-N

> <FORMULA>
C27H54O2

> <MOLECULAR_WEIGHT>
410.7165

> <EXACT_MASS>
410.412380972

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
57.1203846013223

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxyheptacosan-6-one

> <ALOGPS_LOGP>
9.52

> <JCHEM_LOGP>
10.057051065333333

> <ALOGPS_LOGS>
-7.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.200084886026495

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.082554986217026

> <JCHEM_PKA_STRONGEST_BASIC>
-2.761249158715727

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
128.18609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxyheptacosan-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035618
     RDKit          3D
4-Hydroxy-6-heptacosanone
 83 82  0  0  0  0  0  0  0  0999 V2000
  -10.5584    1.5387    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8213    0.6343   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4781    1.4819   -1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7671    0.7472   -2.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4498    0.1951   -2.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6832   -0.5346   -3.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3805   -1.1034   -2.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2310   -2.1411   -1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6201   -1.8977   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9213   -0.7315    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4162   -0.9655    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7139    0.2123    0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349   -0.0273    0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5080    1.1233    1.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9949    0.8748    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553   -0.3706    2.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868   -0.5558    2.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096    0.5757    2.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684    0.5354    2.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9775    0.3927    1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9322   -0.8817    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9457   -0.8694   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0375   -1.8635   -0.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7604    0.3405   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7139    0.0575   -1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9964   -0.2221   -2.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6405    1.2099   -1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5048    1.5438   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3770    0.3842   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6360    0.9337    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8561    2.3727    0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5179    1.8769    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4412   -0.2163   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9595    0.2490    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8321    2.3416   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4548    1.8945   -1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5888    1.3406   -3.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3739   -0.1752   -2.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8718    1.0956   -1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7832   -0.4241   -1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3799   -1.3076   -3.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5441    0.2185   -3.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6089   -0.2606   -2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9674   -1.5654   -3.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7423   -3.0742   -2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418   -2.4417   -1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6571   -1.9184   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1898   -2.8178    0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2115   -0.6510    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1799    0.2347   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -1.0560   -0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1469   -1.8902    0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1156    0.3363    1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745    1.1053    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592   -0.9403    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701   -0.2057   -0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441    1.2501    2.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153    2.0396    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213    1.8030    2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    0.8496    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417   -1.2466    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020   -0.3492    3.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0192   -0.4928    1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1911   -1.5370    2.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939    0.7388    3.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265    1.5583    2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3004   -0.3162    3.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3547    1.4713    3.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088    1.2906    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0388    0.5401    2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9825   -1.2519    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2712   -1.6871    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0878    1.1986   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3569    0.5353    0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2921   -0.8327   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3919   -0.9657   -3.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2399    1.0202   -2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0273    2.1345   -1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8887    1.8418    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1732    2.3746   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8626   -0.1909    0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3224    0.7632    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6179   -0.2823   -0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 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
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 24 73  1  0
 24 74  1  0
 25 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     -24.434  14.107   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.242  14.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -23.100  13.337   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.908  13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -21.766  14.107   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -20.433  13.337   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -19.099  14.107   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -17.765  13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.432  14.107   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -15.098  13.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.764  14.107   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.431  13.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.097  14.107   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.763  13.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.429  14.107   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.096  13.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.762  14.107   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.428  13.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.095  14.107   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.761  13.337   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.427  14.107   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.906  13.337   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.575  14.107   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.240  14.107   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.907  14.107   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.241  13.337   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.574  13.337   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.241  11.797   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.574  11.797   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   23                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   24                                                       
CONECT   23    4   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    HMDB0035618
HETATM    1  C1  UNL     1     -10.558   1.539   0.595  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.821   0.634  -0.415  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.478   1.482  -1.587  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.767   0.747  -2.683  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.450   0.195  -2.093  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.683  -0.535  -3.144  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.380  -1.103  -2.789  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.231  -2.141  -1.768  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.620  -1.898  -0.370  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.921  -0.732   0.278  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.416  -0.966   0.277  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.714   0.212   0.938  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.235  -0.027   0.932  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.508   1.123   1.583  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.995   0.875   1.573  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.355  -0.371   2.311  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.887  -0.556   2.225  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.610   0.576   2.839  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.068   0.535   2.970  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.977   0.393   1.832  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.932  -0.882   1.092  1.00  0.00           C  
HETATM   22  C22 UNL     1       6.946  -0.869  -0.037  1.00  0.00           C  
HETATM   23  O1  UNL     1       7.038  -1.863  -0.739  1.00  0.00           O  
HETATM   24  C23 UNL     1       7.760   0.340  -0.220  1.00  0.00           C  
HETATM   25  C24 UNL     1       8.714   0.057  -1.378  1.00  0.00           C  
HETATM   26  O2  UNL     1       7.996  -0.222  -2.523  1.00  0.00           O  
HETATM   27  C25 UNL     1       9.641   1.210  -1.629  1.00  0.00           C  
HETATM   28  C26 UNL     1      10.505   1.544  -0.441  1.00  0.00           C  
HETATM   29  C27 UNL     1      11.377   0.384  -0.027  1.00  0.00           C  
HETATM   30  H1  UNL     1     -10.636   0.934   1.522  1.00  0.00           H  
HETATM   31  H2  UNL     1      -9.856   2.373   0.824  1.00  0.00           H  
HETATM   32  H3  UNL     1     -11.518   1.877   0.200  1.00  0.00           H  
HETATM   33  H4  UNL     1     -10.441  -0.216  -0.716  1.00  0.00           H  
HETATM   34  H5  UNL     1      -8.960   0.249   0.168  1.00  0.00           H  
HETATM   35  H6  UNL     1      -8.832   2.342  -1.296  1.00  0.00           H  
HETATM   36  H7  UNL     1     -10.455   1.895  -1.975  1.00  0.00           H  
HETATM   37  H8  UNL     1      -8.589   1.341  -3.577  1.00  0.00           H  
HETATM   38  H9  UNL     1      -9.374  -0.175  -2.915  1.00  0.00           H  
HETATM   39  H10 UNL     1      -6.872   1.096  -1.801  1.00  0.00           H  
HETATM   40  H11 UNL     1      -7.783  -0.424  -1.263  1.00  0.00           H  
HETATM   41  H12 UNL     1      -7.380  -1.308  -3.578  1.00  0.00           H  
HETATM   42  H13 UNL     1      -6.544   0.218  -3.989  1.00  0.00           H  
HETATM   43  H14 UNL     1      -4.609  -0.261  -2.644  1.00  0.00           H  
HETATM   44  H15 UNL     1      -4.967  -1.565  -3.759  1.00  0.00           H  
HETATM   45  H16 UNL     1      -5.742  -3.074  -2.164  1.00  0.00           H  
HETATM   46  H17 UNL     1      -4.142  -2.442  -1.757  1.00  0.00           H  
HETATM   47  H18 UNL     1      -6.657  -1.918  -0.083  1.00  0.00           H  
HETATM   48  H19 UNL     1      -5.190  -2.818   0.205  1.00  0.00           H  
HETATM   49  H20 UNL     1      -5.211  -0.651   1.346  1.00  0.00           H  
HETATM   50  H21 UNL     1      -5.180   0.235  -0.187  1.00  0.00           H  
HETATM   51  H22 UNL     1      -3.049  -1.056  -0.767  1.00  0.00           H  
HETATM   52  H23 UNL     1      -3.147  -1.890   0.805  1.00  0.00           H  
HETATM   53  H24 UNL     1      -3.116   0.336   1.944  1.00  0.00           H  
HETATM   54  H25 UNL     1      -2.975   1.105   0.316  1.00  0.00           H  
HETATM   55  H26 UNL     1      -1.059  -0.940   1.562  1.00  0.00           H  
HETATM   56  H27 UNL     1      -0.870  -0.206  -0.079  1.00  0.00           H  
HETATM   57  H28 UNL     1      -0.844   1.250   2.629  1.00  0.00           H  
HETATM   58  H29 UNL     1      -0.715   2.040   1.020  1.00  0.00           H  
HETATM   59  H30 UNL     1       1.421   1.803   2.047  1.00  0.00           H  
HETATM   60  H31 UNL     1       1.382   0.850   0.542  1.00  0.00           H  
HETATM   61  H32 UNL     1       0.942  -1.247   1.792  1.00  0.00           H  
HETATM   62  H33 UNL     1       1.102  -0.349   3.378  1.00  0.00           H  
HETATM   63  H34 UNL     1       3.019  -0.493   1.082  1.00  0.00           H  
HETATM   64  H35 UNL     1       3.191  -1.537   2.565  1.00  0.00           H  
HETATM   65  H36 UNL     1       3.194   0.739   3.893  1.00  0.00           H  
HETATM   66  H37 UNL     1       3.327   1.558   2.329  1.00  0.00           H  
HETATM   67  H38 UNL     1       5.300  -0.316   3.718  1.00  0.00           H  
HETATM   68  H39 UNL     1       5.355   1.471   3.570  1.00  0.00           H  
HETATM   69  H40 UNL     1       5.909   1.291   1.119  1.00  0.00           H  
HETATM   70  H41 UNL     1       7.039   0.540   2.234  1.00  0.00           H  
HETATM   71  H42 UNL     1       4.983  -1.252   0.718  1.00  0.00           H  
HETATM   72  H43 UNL     1       6.271  -1.687   1.832  1.00  0.00           H  
HETATM   73  H44 UNL     1       7.088   1.199  -0.501  1.00  0.00           H  
HETATM   74  H45 UNL     1       8.357   0.535   0.681  1.00  0.00           H  
HETATM   75  H46 UNL     1       9.292  -0.833  -1.113  1.00  0.00           H  
HETATM   76  H47 UNL     1       8.392  -0.966  -3.038  1.00  0.00           H  
HETATM   77  H48 UNL     1      10.240   1.020  -2.541  1.00  0.00           H  
HETATM   78  H49 UNL     1       9.027   2.135  -1.831  1.00  0.00           H  
HETATM   79  H50 UNL     1       9.889   1.842   0.406  1.00  0.00           H  
HETATM   80  H51 UNL     1      11.173   2.375  -0.766  1.00  0.00           H  
HETATM   81  H52 UNL     1      10.863  -0.191   0.770  1.00  0.00           H  
HETATM   82  H53 UNL     1      12.322   0.763   0.393  1.00  0.00           H  
HETATM   83  H54 UNL     1      11.618  -0.282  -0.868  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   69   70
CONECT   21   22   71   72
CONECT   22   23   23   24
CONECT   24   25   73   74
CONECT   25   26   27   75
CONECT   26   76
CONECT   27   28   77   78
CONECT   28   29   79   80
CONECT   29   81   82   83
END

HMDB0035618
     RDKit          3D
4-Hydroxy-6-heptacosanone
 83 82  0  0  0  0  0  0  0  0999 V2000
  -10.5584    1.5387    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8213    0.6343   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4781    1.4819   -1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7671    0.7472   -2.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4498    0.1951   -2.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6832   -0.5346   -3.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3805   -1.1034   -2.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2310   -2.1411   -1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6201   -1.8977   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9213   -0.7315    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4162   -0.9655    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7139    0.2123    0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349   -0.0273    0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5080    1.1233    1.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9949    0.8748    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553   -0.3706    2.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868   -0.5558    2.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096    0.5757    2.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684    0.5354    2.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9775    0.3927    1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9322   -0.8817    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9457   -0.8694   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0375   -1.8635   -0.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7604    0.3405   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7139    0.0575   -1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9964   -0.2221   -2.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6405    1.2099   -1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5048    1.5438   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3770    0.3842   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6360    0.9337    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8561    2.3727    0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5179    1.8769    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4412   -0.2163   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9595    0.2490    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8321    2.3416   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4548    1.8945   -1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5888    1.3406   -3.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3739   -0.1752   -2.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8718    1.0956   -1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7832   -0.4241   -1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3799   -1.3076   -3.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5441    0.2185   -3.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6089   -0.2606   -2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9674   -1.5654   -3.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7423   -3.0742   -2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418   -2.4417   -1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6571   -1.9184   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1898   -2.8178    0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2115   -0.6510    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1799    0.2347   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -1.0560   -0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1469   -1.8902    0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1156    0.3363    1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745    1.1053    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592   -0.9403    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701   -0.2057   -0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441    1.2501    2.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153    2.0396    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213    1.8030    2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    0.8496    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417   -1.2466    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020   -0.3492    3.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0192   -0.4928    1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1911   -1.5370    2.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939    0.7388    3.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265    1.5583    2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3004   -0.3162    3.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3547    1.4713    3.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088    1.2906    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0388    0.5401    2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9825   -1.2519    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2712   -1.6871    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0878    1.1986   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3569    0.5353    0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2921   -0.8327   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3919   -0.9657   -3.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2399    1.0202   -2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0273    2.1345   -1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8887    1.8418    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1732    2.3746   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8626   -0.1909    0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3224    0.7632    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6179   -0.2823   -0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 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
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 24 73  1  0
 24 74  1  0
 25 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

4-hydroxyheptacosan-6-one

Traditional Name

4-hydroxyheptacosan-6-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)CC(O)CCC

InChI Identifier

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

InChI Key

QKRAILWBHKPTOP-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: HMDB0035618)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035618)

Source

Endogenous

Endogenous (HMDB: HMDB0035618)

Animal

Animal (HMDB: HMDB0035618)

Exogenous

Food

Food (HMDB: HMDB0035618)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0035618)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035618)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035618)

Lipid metabolism pathway (HMDB: HMDB0035618)

Cellular process

Cell signaling (HMDB: HMDB0035618)

Biochemical process

Lipid transport (HMDB: HMDB0035618)

Role

Biological role

Energy source (HMDB: HMDB0035618)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035618)

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	2.6e-05 g/L	ALOGPS
logP	9.52	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	57.12 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]+	210.727	31661259
DarkChem	[M-H]-	211.946	31661259
DeepCCS	[M+H]+	208.559	30932474
DeepCCS	[M-H]-	206.009	30932474
DeepCCS	[M-2H]-	239.212	30932474
DeepCCS	[M+Na]+	214.902	30932474
AllCCS	[M+H]+	227.0	32859911
AllCCS	[M+H-H2O]+	225.0	32859911
AllCCS	[M+NH4]+	228.8	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
4-Hydroxy-6-heptacosanone	CCCCCCCCCCCCCCCCCCCCCC(=O)CC(O)CCC	3313.9	Standard polar	33892256
4-Hydroxy-6-heptacosanone	CCCCCCCCCCCCCCCCCCCCCC(=O)CC(O)CCC	3053.0	Standard non polar	33892256
4-Hydroxy-6-heptacosanone	CCCCCCCCCCCCCCCCCCCCCC(=O)CC(O)CCC	3053.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy-6-heptacosanone,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=O)CC(CCC)O[Si](C)(C)C	3082.5	Semi standard non polar	33892256
4-Hydroxy-6-heptacosanone,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCC(=CC(O)CCC)O[Si](C)(C)C	3118.1	Semi standard non polar	33892256
4-Hydroxy-6-heptacosanone,1TMS,isomer #3	CCCCCCCCCCCCCCCCCCCCC=C(CC(O)CCC)O[Si](C)(C)C	3186.4	Semi standard non polar	33892256
4-Hydroxy-6-heptacosanone,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=CC(CCC)O[Si](C)(C)C)O[Si](C)(C)C	3161.4	Semi standard non polar	33892256
4-Hydroxy-6-heptacosanone,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=CC(CCC)O[Si](C)(C)C)O[Si](C)(C)C	3055.2	Standard non polar	33892256
4-Hydroxy-6-heptacosanone,2TMS,isomer #2	CCCCCCCCCCCCCCCCCCCCC=C(CC(CCC)O[Si](C)(C)C)O[Si](C)(C)C	3165.6	Semi standard non polar	33892256
4-Hydroxy-6-heptacosanone,2TMS,isomer #2	CCCCCCCCCCCCCCCCCCCCC=C(CC(CCC)O[Si](C)(C)C)O[Si](C)(C)C	3087.6	Standard non polar	33892256
4-Hydroxy-6-heptacosanone,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=O)CC(CCC)O[Si](C)(C)C(C)(C)C	3354.5	Semi standard non polar	33892256
4-Hydroxy-6-heptacosanone,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCC(=CC(O)CCC)O[Si](C)(C)C(C)(C)C	3432.4	Semi standard non polar	33892256
4-Hydroxy-6-heptacosanone,1TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCCCC=C(CC(O)CCC)O[Si](C)(C)C(C)(C)C	3448.9	Semi standard non polar	33892256
4-Hydroxy-6-heptacosanone,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=CC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3709.7	Semi standard non polar	33892256
4-Hydroxy-6-heptacosanone,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=CC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3340.5	Standard non polar	33892256
4-Hydroxy-6-heptacosanone,2TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCCC=C(CC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3664.5	Semi standard non polar	33892256
4-Hydroxy-6-heptacosanone,2TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCCC=C(CC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3379.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-6-heptacosanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9627000000-9b232895a150b48b09e1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-6-heptacosanone GC-MS (1 TMS) - 70eV, Positive	splash10-007a-9831300000-c1c31204631dd912633d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-6-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 - 4-Hydroxy-6-heptacosanone 10V, Positive-QTOF	splash10-01ox-1009500000-a645b2e98bb3a2d1ef42	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-heptacosanone 20V, Positive-QTOF	splash10-05fv-7369100000-b5fabf70bf5fa9d5102d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-heptacosanone 40V, Positive-QTOF	splash10-05mp-8692000000-ff6e97c1c877809b8060	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-heptacosanone 10V, Negative-QTOF	splash10-0a4i-1004900000-0ab7aca8d756f55efd36	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-heptacosanone 20V, Negative-QTOF	splash10-059i-6109300000-0dcb7fc554ba8aad9e80	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-heptacosanone 40V, Negative-QTOF	splash10-0a4u-9013000000-cd1c2394190481f7c773	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-heptacosanone 10V, Positive-QTOF	splash10-03dl-5017900000-bda0812708b0a61fd11b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-heptacosanone 20V, Positive-QTOF	splash10-0706-9124200000-279ae1e49251a1260a06	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-heptacosanone 40V, Positive-QTOF	splash10-0a4l-9000000000-95ae111b50736708bff3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-heptacosanone 10V, Negative-QTOF	splash10-0a4i-0000900000-53a47d5527c7d659175e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-heptacosanone 20V, Negative-QTOF	splash10-0a4r-9106500000-2ad3414a426b2fa74fc5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-heptacosanone 40V, Negative-QTOF	splash10-05fr-9002000000-51f24016763a0d5cd5b8	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014323

KNApSAcK ID

Not Available

Chemspider ID

35013955

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751815

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 4-Hydroxy-6-heptacosanone (HMDB0035618)

MOL for HMDB0035618 (4-Hydroxy-6-heptacosanone)

3D MOL for HMDB0035618 (4-Hydroxy-6-heptacosanone)

3D SDF for HMDB0035618 (4-Hydroxy-6-heptacosanone)

3D-SDF for HMDB0035618 (4-Hydroxy-6-heptacosanone)

PDB for HMDB0035618 (4-Hydroxy-6-heptacosanone)

3D PDB for HMDB0035618 (4-Hydroxy-6-heptacosanone)

SMILES for HMDB0035618 (4-Hydroxy-6-heptacosanone)

INCHI for HMDB0035618 (4-Hydroxy-6-heptacosanone)

Structure for HMDB0035618 (4-Hydroxy-6-heptacosanone)

3D Structure for HMDB0035618 (4-Hydroxy-6-heptacosanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra