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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:38:28 UTC

Update Date

2022-03-07 02:54:34 UTC

HMDB ID

HMDB0035630

Secondary Accession Numbers

HMDB35630

Metabolite Identification

Common Name

4-Hydroxy-6-pentacosanone

Description

4-Hydroxy-6-pentacosanone 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-pentacosanone.

Structure

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


  Mrv0541 05061308362D          

 27 26  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
    5.2953    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
    4.5809    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
   -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
    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  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  4  1  0  0  0  0
 22 20  1  0  0  0  0
 24 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
M  END

HMDB0035630
     RDKit          3D
4-Hydroxy-6-pentacosanone
 77 76  0  0  0  0  0  0  0  0999 V2000
   -7.8277   -2.5133   -2.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9083   -1.0154   -2.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8940   -0.7221   -1.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8849    0.7299   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8903    0.9838   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293    0.5857   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5046    0.8238    0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908    2.2264    0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045    2.5218    2.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155    1.9750    3.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924    0.5643    3.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449   -0.3016    3.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8656   -0.5544    2.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269   -1.5136    2.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364   -1.8737    0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -0.6806    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459   -0.0152    1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    1.1699    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063    0.7964   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493   -0.1414   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2441   -0.4869    0.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201   -0.6633   -1.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730   -1.5442   -1.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638   -2.0328   -2.8185 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7740   -0.8615   -0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3335    0.3084   -1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4379    0.9397   -0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2598   -2.7496   -3.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4063   -2.9816   -2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7846   -2.8092   -2.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8909   -0.6938   -2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6234   -0.4489   -3.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1470   -1.3118   -0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9162   -1.0455   -1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6059    1.2894   -2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8665    1.1126   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9369    2.0707    0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1534    0.4220    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2141    1.0490   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4987   -0.5322   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238    0.5451    0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521    0.1615    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703    2.8453    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3970    2.6844    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760    2.4025    1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987    3.6828    2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785    2.5376    4.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4985    2.4416    3.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522   -0.0103    3.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410    0.5882    4.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -1.3302    3.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811   -0.0046    4.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694    0.2819    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023   -1.1483    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602   -1.1267    2.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -2.4465    2.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -2.3078    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297   -2.6217    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130   -1.0353   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    0.0561   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    0.3547    1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628   -0.7661    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607    1.9035    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700    1.6901    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708    0.3794   -1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0883    1.7213   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670   -1.1890   -2.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9006    0.1598   -2.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3067   -2.4273   -1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2154   -2.2374   -2.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4981   -0.5007    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5966   -1.6163   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5735    1.0567   -1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7955   -0.0085   -2.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1124    0.1213   -0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9748    1.6778   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0320    1.4089    0.1208 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
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 27 77  1  0
M  END


  Mrv0541 05061308362D          

 27 26  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
    5.2953    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
    4.5809    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
   -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
    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  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  4  1  0  0  0  0
 22 20  1  0  0  0  0
 24 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035630

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H50O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(27)23-24(26)21-4-2/h24,26H,3-23H2,1-2H3

> <INCHI_KEY>
SXAOJJRLCHVAGW-UHFFFAOYSA-N

> <FORMULA>
C25H50O2

> <MOLECULAR_WEIGHT>
382.6633

> <EXACT_MASS>
382.381080844

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
52.777473032434415

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxypentacosan-6-one

> <ALOGPS_LOGP>
9.15

> <JCHEM_LOGP>
9.167913735333332

> <ALOGPS_LOGS>
-6.99

> <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>
118.98409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.89e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxypentacosan-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035630
     RDKit          3D
4-Hydroxy-6-pentacosanone
 77 76  0  0  0  0  0  0  0  0999 V2000
   -7.8277   -2.5133   -2.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9083   -1.0154   -2.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8940   -0.7221   -1.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8849    0.7299   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8903    0.9838   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293    0.5857   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5046    0.8238    0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908    2.2264    0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045    2.5218    2.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155    1.9750    3.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924    0.5643    3.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449   -0.3016    3.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8656   -0.5544    2.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269   -1.5136    2.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364   -1.8737    0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -0.6806    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459   -0.0152    1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    1.1699    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063    0.7964   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493   -0.1414   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2441   -0.4869    0.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201   -0.6633   -1.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730   -1.5442   -1.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638   -2.0328   -2.8185 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7740   -0.8615   -0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3335    0.3084   -1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4379    0.9397   -0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2598   -2.7496   -3.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4063   -2.9816   -2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7846   -2.8092   -2.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8909   -0.6938   -2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6234   -0.4489   -3.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1470   -1.3118   -0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9162   -1.0455   -1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6059    1.2894   -2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8665    1.1126   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9369    2.0707    0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1534    0.4220    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2141    1.0490   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4987   -0.5322   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238    0.5451    0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521    0.1615    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703    2.8453    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3970    2.6844    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760    2.4025    1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987    3.6828    2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785    2.5376    4.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4985    2.4416    3.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522   -0.0103    3.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410    0.5882    4.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -1.3302    3.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811   -0.0046    4.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694    0.2819    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023   -1.1483    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602   -1.1267    2.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -2.4465    2.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -2.3078    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297   -2.6217    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130   -1.0353   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    0.0561   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    0.3547    1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628   -0.7661    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607    1.9035    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700    1.6901    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708    0.3794   -1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0883    1.7213   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670   -1.1890   -2.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9006    0.1598   -2.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3067   -2.4273   -1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2154   -2.2374   -2.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4981   -0.5007    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5966   -1.6163   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5735    1.0567   -1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7955   -0.0085   -2.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1124    0.1213   -0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9748    1.6778   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0320    1.4089    0.1208 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
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 27 77  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       9.885  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       8.551  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     -18.123  12.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.789  12.773   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -15.455  12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.122  12.773   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.788  12.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.454  12.773   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.121  12.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.787  12.773   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.453  12.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.119  12.773   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.786  12.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.452  12.773   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.118  12.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.785  12.773   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.549  12.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.217  12.773   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.883  12.773   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.550  12.773   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.884  12.003   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.216  12.003   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.884  10.463   0.000  0.00  0.00           O+0
HETATM   27  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   21                                                       
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   22                                                       
CONECT   21    4   24                                                       
CONECT   22   20   25                                                       
CONECT   23   24   25                                                       
CONECT   24   21   23   26                                                  
CONECT   25   22   23   27                                                  
CONECT   26   24                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

COMPND    HMDB0035630
HETATM    1  C1  UNL     1      -7.828  -2.513  -2.921  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.908  -1.015  -2.664  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.894  -0.722  -1.551  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.885   0.730  -1.208  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.890   0.984  -0.097  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.529   0.586  -0.545  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.505   0.824   0.557  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.391   2.226   0.983  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.405   2.522   2.038  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.516   1.975   3.383  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.492   0.564   3.740  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.345  -0.302   3.473  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.866  -0.554   2.105  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.327  -1.514   2.242  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.936  -1.874   0.937  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.478  -0.681   0.168  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.546  -0.015   1.030  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.093   1.170   0.308  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.706   0.796  -0.993  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.849  -0.141  -0.759  1.00  0.00           C  
HETATM   21  O1  UNL     1       5.244  -0.487   0.323  1.00  0.00           O  
HETATM   22  C21 UNL     1       5.520  -0.663  -1.959  1.00  0.00           C  
HETATM   23  C22 UNL     1       6.673  -1.544  -1.627  1.00  0.00           C  
HETATM   24  O2  UNL     1       7.264  -2.033  -2.819  1.00  0.00           O  
HETATM   25  C23 UNL     1       7.774  -0.861  -0.844  1.00  0.00           C  
HETATM   26  C24 UNL     1       8.333   0.308  -1.638  1.00  0.00           C  
HETATM   27  C25 UNL     1       9.438   0.940  -0.781  1.00  0.00           C  
HETATM   28  H1  UNL     1      -8.260  -2.750  -3.899  1.00  0.00           H  
HETATM   29  H2  UNL     1      -8.406  -2.982  -2.073  1.00  0.00           H  
HETATM   30  H3  UNL     1      -6.785  -2.809  -2.799  1.00  0.00           H  
HETATM   31  H4  UNL     1      -8.891  -0.694  -2.302  1.00  0.00           H  
HETATM   32  H5  UNL     1      -7.623  -0.449  -3.573  1.00  0.00           H  
HETATM   33  H6  UNL     1      -7.147  -1.312  -0.658  1.00  0.00           H  
HETATM   34  H7  UNL     1      -5.916  -1.046  -1.999  1.00  0.00           H  
HETATM   35  H8  UNL     1      -6.606   1.289  -2.133  1.00  0.00           H  
HETATM   36  H9  UNL     1      -7.867   1.113  -0.896  1.00  0.00           H  
HETATM   37  H10 UNL     1      -5.937   2.071   0.178  1.00  0.00           H  
HETATM   38  H11 UNL     1      -6.153   0.422   0.824  1.00  0.00           H  
HETATM   39  H12 UNL     1      -4.214   1.049  -1.493  1.00  0.00           H  
HETATM   40  H13 UNL     1      -4.499  -0.532  -0.711  1.00  0.00           H  
HETATM   41  H14 UNL     1      -2.524   0.545   0.061  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.752   0.162   1.375  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.070   2.845   0.079  1.00  0.00           H  
HETATM   44  H17 UNL     1      -4.397   2.684   1.214  1.00  0.00           H  
HETATM   45  H18 UNL     1      -1.376   2.402   1.572  1.00  0.00           H  
HETATM   46  H19 UNL     1      -2.499   3.683   2.189  1.00  0.00           H  
HETATM   47  H20 UNL     1      -1.779   2.538   4.097  1.00  0.00           H  
HETATM   48  H21 UNL     1      -3.499   2.442   3.811  1.00  0.00           H  
HETATM   49  H22 UNL     1      -3.452  -0.010   3.570  1.00  0.00           H  
HETATM   50  H23 UNL     1      -2.541   0.588   4.926  1.00  0.00           H  
HETATM   51  H24 UNL     1      -1.603  -1.330   3.907  1.00  0.00           H  
HETATM   52  H25 UNL     1      -0.481  -0.005   4.166  1.00  0.00           H  
HETATM   53  H26 UNL     1      -0.569   0.282   1.486  1.00  0.00           H  
HETATM   54  H27 UNL     1      -1.602  -1.148   1.484  1.00  0.00           H  
HETATM   55  H28 UNL     1       1.060  -1.127   2.960  1.00  0.00           H  
HETATM   56  H29 UNL     1      -0.112  -2.446   2.671  1.00  0.00           H  
HETATM   57  H30 UNL     1       0.133  -2.308   0.286  1.00  0.00           H  
HETATM   58  H31 UNL     1       1.730  -2.622   1.131  1.00  0.00           H  
HETATM   59  H32 UNL     1       1.913  -1.035  -0.788  1.00  0.00           H  
HETATM   60  H33 UNL     1       0.706   0.056  -0.061  1.00  0.00           H  
HETATM   61  H34 UNL     1       2.064   0.355   1.985  1.00  0.00           H  
HETATM   62  H35 UNL     1       3.263  -0.766   1.352  1.00  0.00           H  
HETATM   63  H36 UNL     1       2.261   1.904   0.177  1.00  0.00           H  
HETATM   64  H37 UNL     1       3.870   1.690   0.917  1.00  0.00           H  
HETATM   65  H38 UNL     1       2.971   0.379  -1.717  1.00  0.00           H  
HETATM   66  H39 UNL     1       4.088   1.721  -1.540  1.00  0.00           H  
HETATM   67  H40 UNL     1       4.767  -1.189  -2.586  1.00  0.00           H  
HETATM   68  H41 UNL     1       5.901   0.160  -2.604  1.00  0.00           H  
HETATM   69  H42 UNL     1       6.307  -2.427  -1.072  1.00  0.00           H  
HETATM   70  H43 UNL     1       8.215  -2.237  -2.623  1.00  0.00           H  
HETATM   71  H44 UNL     1       7.498  -0.501   0.142  1.00  0.00           H  
HETATM   72  H45 UNL     1       8.597  -1.616  -0.661  1.00  0.00           H  
HETATM   73  H46 UNL     1       7.573   1.057  -1.864  1.00  0.00           H  
HETATM   74  H47 UNL     1       8.795  -0.009  -2.575  1.00  0.00           H  
HETATM   75  H48 UNL     1      10.112   0.121  -0.440  1.00  0.00           H  
HETATM   76  H49 UNL     1       9.975   1.678  -1.391  1.00  0.00           H  
HETATM   77  H50 UNL     1       9.032   1.409   0.121  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   43   44
CONECT    9   10   45   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   51   52
CONECT   13   14   53   54
CONECT   14   15   55   56
CONECT   15   16   57   58
CONECT   16   17   59   60
CONECT   17   18   61   62
CONECT   18   19   63   64
CONECT   19   20   65   66
CONECT   20   21   21   22
CONECT   22   23   67   68
CONECT   23   24   25   69
CONECT   24   70
CONECT   25   26   71   72
CONECT   26   27   73   74
CONECT   27   75   76   77
END

HMDB0035630
     RDKit          3D
4-Hydroxy-6-pentacosanone
 77 76  0  0  0  0  0  0  0  0999 V2000
   -7.8277   -2.5133   -2.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9083   -1.0154   -2.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8940   -0.7221   -1.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8849    0.7299   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8903    0.9838   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293    0.5857   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5046    0.8238    0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908    2.2264    0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045    2.5218    2.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155    1.9750    3.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924    0.5643    3.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449   -0.3016    3.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8656   -0.5544    2.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269   -1.5136    2.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364   -1.8737    0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -0.6806    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459   -0.0152    1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    1.1699    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063    0.7964   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493   -0.1414   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2441   -0.4869    0.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201   -0.6633   -1.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730   -1.5442   -1.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638   -2.0328   -2.8185 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7740   -0.8615   -0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3335    0.3084   -1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4379    0.9397   -0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2598   -2.7496   -3.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4063   -2.9816   -2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7846   -2.8092   -2.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8909   -0.6938   -2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6234   -0.4489   -3.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1470   -1.3118   -0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9162   -1.0455   -1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6059    1.2894   -2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8665    1.1126   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9369    2.0707    0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1534    0.4220    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2141    1.0490   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4987   -0.5322   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238    0.5451    0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521    0.1615    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703    2.8453    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3970    2.6844    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760    2.4025    1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987    3.6828    2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785    2.5376    4.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4985    2.4416    3.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522   -0.0103    3.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410    0.5882    4.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -1.3302    3.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811   -0.0046    4.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694    0.2819    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023   -1.1483    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602   -1.1267    2.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -2.4465    2.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -2.3078    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297   -2.6217    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130   -1.0353   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    0.0561   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    0.3547    1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628   -0.7661    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607    1.9035    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700    1.6901    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708    0.3794   -1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0883    1.7213   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670   -1.1890   -2.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9006    0.1598   -2.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3067   -2.4273   -1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2154   -2.2374   -2.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4981   -0.5007    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5966   -1.6163   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5735    1.0567   -1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7955   -0.0085   -2.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1124    0.1213   -0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9748    1.6778   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0320    1.4089    0.1208 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
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 27 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₅₀O₂

Average Molecular Weight

382.6633

Monoisotopic Molecular Weight

382.381080844

IUPAC Name

4-hydroxypentacosan-6-one

Traditional Name

4-hydroxypentacosan-6-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)CC(O)CCC

InChI Identifier

InChI=1S/C25H50O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(27)23-24(26)21-4-2/h24,26H,3-23H2,1-2H3

InChI Key

SXAOJJRLCHVAGW-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: HMDB0035630)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035630)

Source

Endogenous

Endogenous (HMDB: HMDB0035630)

Animal

Animal (HMDB: HMDB0035630)

Exogenous

Food

Food (HMDB: HMDB0035630)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0035630)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035630)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035630)

Lipid metabolism pathway (HMDB: HMDB0035630)

Cellular process

Cell signaling (HMDB: HMDB0035630)

Biochemical process

Lipid transport (HMDB: HMDB0035630)

Role

Biological role

Energy source (HMDB: HMDB0035630)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035630)

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	3.9e-05 g/L	ALOGPS
logP	9.15	ALOGPS
logP	9.17	ChemAxon
logS	-7	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	22	ChemAxon
Refractivity	118.98 m³·mol⁻¹	ChemAxon
Polarizability	52.78 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]+	202.992	31661259
DarkChem	[M-H]-	204.584	31661259
DeepCCS	[M+H]+	202.001	30932474
DeepCCS	[M-H]-	199.451	30932474
DeepCCS	[M-2H]-	232.654	30932474
DeepCCS	[M+Na]+	208.35	30932474
AllCCS	[M+H]+	218.3	32859911
AllCCS	[M+H-H2O]+	216.1	32859911
AllCCS	[M+NH4]+	220.3	32859911
AllCCS	[M+Na]+	220.9	32859911
AllCCS	[M-H]-	202.0	32859911
AllCCS	[M+Na-2H]-	204.5	32859911
AllCCS	[M+HCOO]-	207.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.84 minutes	32390414
Predicted by Siyang on May 30, 2022	30.3231 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.28 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	47.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3836.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	841.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	330.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	399.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	727.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1358.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1200.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	97.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2834.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	773.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2502.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	980.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	629.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	676.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	659.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy-6-pentacosanone	CCCCCCCCCCCCCCCCCCCC(=O)CC(O)CCC	3248.5	Standard polar	33892256
4-Hydroxy-6-pentacosanone	CCCCCCCCCCCCCCCCCCCC(=O)CC(O)CCC	2832.1	Standard non polar	33892256
4-Hydroxy-6-pentacosanone	CCCCCCCCCCCCCCCCCCCC(=O)CC(O)CCC	2846.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy-6-pentacosanone,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=O)CC(CCC)O[Si](C)(C)C	2865.7	Semi standard non polar	33892256
4-Hydroxy-6-pentacosanone,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCC(=CC(O)CCC)O[Si](C)(C)C	2914.5	Semi standard non polar	33892256
4-Hydroxy-6-pentacosanone,1TMS,isomer #3	CCCCCCCCCCCCCCCCCCC=C(CC(O)CCC)O[Si](C)(C)C	2982.2	Semi standard non polar	33892256
4-Hydroxy-6-pentacosanone,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=CC(CCC)O[Si](C)(C)C)O[Si](C)(C)C	2968.7	Semi standard non polar	33892256
4-Hydroxy-6-pentacosanone,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=CC(CCC)O[Si](C)(C)C)O[Si](C)(C)C	2876.0	Standard non polar	33892256
4-Hydroxy-6-pentacosanone,2TMS,isomer #2	CCCCCCCCCCCCCCCCCCC=C(CC(CCC)O[Si](C)(C)C)O[Si](C)(C)C	2968.4	Semi standard non polar	33892256
4-Hydroxy-6-pentacosanone,2TMS,isomer #2	CCCCCCCCCCCCCCCCCCC=C(CC(CCC)O[Si](C)(C)C)O[Si](C)(C)C	2909.3	Standard non polar	33892256
4-Hydroxy-6-pentacosanone,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=O)CC(CCC)O[Si](C)(C)C(C)(C)C	3143.5	Semi standard non polar	33892256
4-Hydroxy-6-pentacosanone,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCC(=CC(O)CCC)O[Si](C)(C)C(C)(C)C	3222.2	Semi standard non polar	33892256
4-Hydroxy-6-pentacosanone,1TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCC=C(CC(O)CCC)O[Si](C)(C)C(C)(C)C	3238.9	Semi standard non polar	33892256
4-Hydroxy-6-pentacosanone,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=CC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3499.5	Semi standard non polar	33892256
4-Hydroxy-6-pentacosanone,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=CC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3173.9	Standard non polar	33892256
4-Hydroxy-6-pentacosanone,2TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCC=C(CC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3458.2	Semi standard non polar	33892256
4-Hydroxy-6-pentacosanone,2TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCC=C(CC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3213.0	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-pentacosanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-014j-5962000000-95993e20dcb92f3f037c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-6-pentacosanone GC-MS (1 TMS) - 70eV, Positive	splash10-000i-5930200000-e0610fa6ef6cc50c0cf2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-6-pentacosanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-6-pentacosanone 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-pentacosanone 10V, Positive-QTOF	splash10-0159-1019000000-af4454349c577322c390	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-pentacosanone 20V, Positive-QTOF	splash10-066s-6496000000-99fb054272cdc60f6460	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-pentacosanone 40V, Positive-QTOF	splash10-05mo-8790000000-0351bd40e049bcdd295a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-pentacosanone 10V, Negative-QTOF	splash10-001i-0009000000-1c462b4e53f9c987054e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-pentacosanone 20V, Negative-QTOF	splash10-0a59-5129000000-a9047f216ea2848f09e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-pentacosanone 40V, Negative-QTOF	splash10-0a4i-9012000000-55b79164344fd7ca9896	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-pentacosanone 10V, Negative-QTOF	splash10-001i-0009000000-e4fc8eb85f80beb0ca92	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-pentacosanone 20V, Negative-QTOF	splash10-0a59-7119000000-9e00e2bcb83843a34226	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-pentacosanone 40V, Negative-QTOF	splash10-05fr-9002000000-5fe7345ea931a1ad82a5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-pentacosanone 10V, Positive-QTOF	splash10-00lr-3009000000-782888c9303374dfcaeb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-pentacosanone 20V, Positive-QTOF	splash10-05u5-9135000000-1ad9025cd94c281b12e0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-pentacosanone 40V, Positive-QTOF	splash10-0a4l-9000000000-783147ff41438cc23150	2021-09-22	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

FDB014338

KNApSAcK ID

Not Available

Chemspider ID

35013960

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751820

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-pentacosanone (HMDB0035630)

MOL for HMDB0035630 (4-Hydroxy-6-pentacosanone)

3D MOL for HMDB0035630 (4-Hydroxy-6-pentacosanone)

3D SDF for HMDB0035630 (4-Hydroxy-6-pentacosanone)

3D-SDF for HMDB0035630 (4-Hydroxy-6-pentacosanone)

PDB for HMDB0035630 (4-Hydroxy-6-pentacosanone)

3D PDB for HMDB0035630 (4-Hydroxy-6-pentacosanone)

SMILES for HMDB0035630 (4-Hydroxy-6-pentacosanone)

INCHI for HMDB0035630 (4-Hydroxy-6-pentacosanone)

Structure for HMDB0035630 (4-Hydroxy-6-pentacosanone)

3D Structure for HMDB0035630 (4-Hydroxy-6-pentacosanone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra