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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:00 UTC

Update Date

2022-03-07 02:53:15 UTC

HMDB ID

HMDB0032125

Secondary Accession Numbers

HMDB32125

Metabolite Identification

Common Name

(S)-25-Hydroxy-14,16-hentriacontanedione

Description

(S)-25-Hydroxy-14,16-hentriacontanedione 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. Thus, (S)-25-hydroxy-14,16-hentriacontanedione is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on (S)-25-Hydroxy-14,16-hentriacontanedione.

Structure

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


  Mrv0541 05061306222D          

 34 33  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3822    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6677    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9532    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  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
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20  8  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 29 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  2  0  0  0  0
 34 31  2  0  0  0  0
M  END

HMDB0032125
     RDKit          3D
(S)-25-Hydroxy-14,16-hentriacontanedione
 94 93  0  0  0  0  0  0  0  0999 V2000
  -11.8066   -2.6208    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4677   -2.1876    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5742   -1.5901   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2550   -0.3719   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5369    0.6965   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3576    1.2867    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3584    1.9427   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2484    2.5012    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2023    3.2078   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4370    2.4398   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6212    1.2971   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975    1.8060    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615    0.7355    1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583   -0.0846    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829   -1.0486   -0.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274    0.2128   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131    0.0001    1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235    0.9844    1.9111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868   -1.2313    1.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -1.8787    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138   -1.1465    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8938    0.1382   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0756    0.8741   -1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9800    0.3358   -2.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7649   -0.8799   -1.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7451   -0.8336   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4042   -2.1546   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3756   -3.1322   -0.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5428   -2.4564    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8334   -1.7776    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9459   -0.3178    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4229    0.1259    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4516    1.6068    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9022    1.9119    1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3241   -3.1044    1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4465   -1.7654   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7575   -3.3454   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6422   -1.5101    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9223   -3.0573    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5827   -1.3528    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4513   -2.3297   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2464   -0.7168   -1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8532    0.5581    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7476    2.0804    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8928    1.2790   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8023    2.8412   -0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7065    3.2574    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9001    1.6814    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4713    3.7313    0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0721    2.0366   -1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7088    3.1410   -1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9341    2.5584   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1039    2.3332    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560    0.0508    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    1.2449    1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502    1.2668   -0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625   -0.4030   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882   -1.0227    2.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208   -1.9858    1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647   -2.3117   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906   -2.8214    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032   -1.8703   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387   -0.9096    1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005    0.0332   -1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.8177    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    1.8766   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484    1.2345   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7219    1.1801   -2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357    0.2576   -3.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5176   -0.8864   -2.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3283   -1.8557   -1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3069    0.0641   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1711   -0.7281    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7139   -4.0106   -0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2342   -2.5137    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6168   -2.2936    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2563   -2.0878   -1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4075    0.2026   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5671    0.0562    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7738   -0.2112   -0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0322   -0.3730    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5050    1.9467    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7837    2.0812   -0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8982    2.3441    1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6146    2.6313    2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8996    1.0242    2.2926 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  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
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 21 22  1  0
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 25 26  1  0
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 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  1 35  1  0
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  1 37  1  0
  2 38  1  0
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 33 90  1  0
 33 91  1  0
 34 92  1  0
 34 93  1  0
 34 94  1  0
M  END


  Mrv0541 05061306222D          

 34 33  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3822    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6677    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9532    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.3809    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  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
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20  8  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 29 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  2  0  0  0  0
 34 31  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032125

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC(O)CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C31H60O3/c1-3-5-7-9-10-11-12-13-14-18-22-26-30(33)28-31(34)27-23-19-16-15-17-21-25-29(32)24-20-8-6-4-2/h29,32H,3-28H2,1-2H3

> <INCHI_KEY>
MBWYKVFQDJGFDD-UHFFFAOYSA-N

> <FORMULA>
C31H60O3

> <MOLECULAR_WEIGHT>
480.8063

> <EXACT_MASS>
480.454245786

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
65.00719798476729

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
25-hydroxyhentriacontane-14,16-dione

> <ALOGPS_LOGP>
9.26

> <JCHEM_LOGP>
11.012134903999998

> <ALOGPS_LOGS>
-7.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.48417299279345

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.812487252423664

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748222043324486

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
147.4373

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
25-hydroxyhentriacontane-14,16-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032125
     RDKit          3D
(S)-25-Hydroxy-14,16-hentriacontanedione
 94 93  0  0  0  0  0  0  0  0999 V2000
  -11.8066   -2.6208    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4677   -2.1876    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5742   -1.5901   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2550   -0.3719   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5369    0.6965   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3576    1.2867    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3584    1.9427   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2484    2.5012    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2023    3.2078   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4370    2.4398   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6212    1.2971   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975    1.8060    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615    0.7355    1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583   -0.0846    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829   -1.0486   -0.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274    0.2128   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131    0.0001    1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235    0.9844    1.9111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868   -1.2313    1.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -1.8787    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138   -1.1465    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8938    0.1382   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0756    0.8741   -1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9800    0.3358   -2.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7649   -0.8799   -1.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7451   -0.8336   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4042   -2.1546   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3756   -3.1322   -0.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5428   -2.4564    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8334   -1.7776    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9459   -0.3178    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4229    0.1259    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4516    1.6068    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9022    1.9119    1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3241   -3.1044    1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4465   -1.7654   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7575   -3.3454   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6422   -1.5101    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9223   -3.0573    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5827   -1.3528    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4513   -2.3297   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2464   -0.7168   -1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7354    0.0020   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1304    1.4874   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2253    0.2925    0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8532    0.5581    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7476    2.0804    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8928    1.2790   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8023    2.8412   -0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7065    3.2574    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9001    1.6814    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4713    3.7313    0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7106    4.0569   -0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0721    2.0366   -1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7088    3.1410   -1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0412    0.8874   -1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2464    0.4851   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341    2.5584   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1039    2.3332    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560    0.0508    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    1.2449    1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502    1.2668   -0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625   -0.4030   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882   -1.0227    2.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208   -1.9858    1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647   -2.3117   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906   -2.8214    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032   -1.8703   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387   -0.9096    1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005    0.0332   -1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.8177    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    1.8766   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484    1.2345   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7219    1.1801   -2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357    0.2576   -3.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5176   -0.8864   -2.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3283   -1.8557   -1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3069    0.0641   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1711   -0.7281    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7100   -2.3648   -1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7139   -4.0106   -0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7771   -3.5816   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2342   -2.5137    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6168   -2.2936    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2563   -2.0878   -1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4075    0.2026   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5671    0.0562    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7738   -0.2112   -0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0322   -0.3730    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5050    1.9467    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7837    2.0812   -0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8982    2.3441    1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6146    2.6313    2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8996    1.0242    2.2926 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  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 16 62  1  0
 16 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 28 81  1  0
 29 82  1  0
 29 83  1  0
 30 84  1  0
 30 85  1  0
 31 86  1  0
 31 87  1  0
 32 88  1  0
 32 89  1  0
 33 90  1  0
 33 91  1  0
 34 92  1  0
 34 93  1  0
 34 94  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      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      54.847  10.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      53.513   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      52.179  10.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      50.846   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      41.510  10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      40.176   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      42.844   9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.843  10.106   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      49.512  10.106   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      44.177  10.106   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.509   9.336   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      48.178   9.336   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      45.511   9.336   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.841  10.106   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      36.175  10.106   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      46.845  10.106   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      46.845  11.646   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      32.174   7.796   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      34.842   7.796   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   20                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   18                                                       
CONECT   15   16   17                                                       
CONECT   16   15   19                                                       
CONECT   17   15   21                                                       
CONECT   18   14   22                                                       
CONECT   19   16   23                                                       
CONECT   20    8   24                                                       
CONECT   21   17   25                                                       
CONECT   22   18   26                                                       
CONECT   23   19   27                                                       
CONECT   24   20   29                                                       
CONECT   25   21   29                                                       
CONECT   26   22   30                                                       
CONECT   27   23   31                                                       
CONECT   28   30   31                                                       
CONECT   29   24   25   32                                                  
CONECT   30   26   28   33                                                  
CONECT   31   27   28   34                                                  
CONECT   32   29                                                            
CONECT   33   30                                                            
CONECT   34   31                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

COMPND    HMDB0032125
HETATM    1  C1  UNL     1     -11.807  -2.621   0.119  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.468  -2.188   0.618  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.574  -1.590  -0.437  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.255  -0.372  -1.007  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.537   0.696  -0.018  1.00  0.00           C  
HETATM    6  C6  UNL     1      -9.358   1.287   0.682  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.358   1.943  -0.222  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.248   2.501   0.657  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.202   3.208  -0.116  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.437   2.440  -1.118  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.621   1.297  -0.548  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.598   1.806   0.443  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.762   0.736   1.072  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.958  -0.085   0.163  1.00  0.00           C  
HETATM   15  O1  UNL     1      -2.483  -1.049  -0.421  1.00  0.00           O  
HETATM   16  C15 UNL     1      -0.527   0.213  -0.075  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.313   0.000   1.148  1.00  0.00           C  
HETATM   18  O2  UNL     1       0.423   0.984   1.911  1.00  0.00           O  
HETATM   19  C17 UNL     1       0.987  -1.231   1.499  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.897  -1.879   0.540  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.114  -1.146   0.092  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.894   0.138  -0.623  1.00  0.00           C  
HETATM   23  C21 UNL     1       4.076   0.874  -1.097  1.00  0.00           C  
HETATM   24  C22 UNL     1       4.980   0.336  -2.107  1.00  0.00           C  
HETATM   25  C23 UNL     1       5.765  -0.880  -1.914  1.00  0.00           C  
HETATM   26  C24 UNL     1       6.745  -0.834  -0.728  1.00  0.00           C  
HETATM   27  C25 UNL     1       7.404  -2.155  -0.702  1.00  0.00           C  
HETATM   28  O3  UNL     1       6.376  -3.132  -0.522  1.00  0.00           O  
HETATM   29  C26 UNL     1       8.543  -2.456   0.150  1.00  0.00           C  
HETATM   30  C27 UNL     1       9.833  -1.778   0.003  1.00  0.00           C  
HETATM   31  C28 UNL     1       9.946  -0.318   0.178  1.00  0.00           C  
HETATM   32  C29 UNL     1      11.423   0.126   0.063  1.00  0.00           C  
HETATM   33  C30 UNL     1      11.452   1.607   0.261  1.00  0.00           C  
HETATM   34  C31 UNL     1      10.902   1.912   1.624  1.00  0.00           C  
HETATM   35  H1  UNL     1     -12.324  -3.104   1.002  1.00  0.00           H  
HETATM   36  H2  UNL     1     -12.446  -1.765  -0.141  1.00  0.00           H  
HETATM   37  H3  UNL     1     -11.757  -3.345  -0.714  1.00  0.00           H  
HETATM   38  H4  UNL     1     -10.642  -1.510   1.490  1.00  0.00           H  
HETATM   39  H5  UNL     1      -9.922  -3.057   1.056  1.00  0.00           H  
HETATM   40  H6  UNL     1      -8.583  -1.353   0.002  1.00  0.00           H  
HETATM   41  H7  UNL     1      -9.451  -2.330  -1.231  1.00  0.00           H  
HETATM   42  H8  UNL     1     -11.246  -0.717  -1.398  1.00  0.00           H  
HETATM   43  H9  UNL     1      -9.735   0.002  -1.925  1.00  0.00           H  
HETATM   44  H10 UNL     1     -11.130   1.487  -0.534  1.00  0.00           H  
HETATM   45  H11 UNL     1     -11.225   0.292   0.755  1.00  0.00           H  
HETATM   46  H12 UNL     1      -8.853   0.558   1.345  1.00  0.00           H  
HETATM   47  H13 UNL     1      -9.748   2.080   1.363  1.00  0.00           H  
HETATM   48  H14 UNL     1      -7.893   1.279  -0.951  1.00  0.00           H  
HETATM   49  H15 UNL     1      -8.802   2.841  -0.728  1.00  0.00           H  
HETATM   50  H16 UNL     1      -7.707   3.257   1.355  1.00  0.00           H  
HETATM   51  H17 UNL     1      -6.900   1.681   1.306  1.00  0.00           H  
HETATM   52  H18 UNL     1      -5.471   3.731   0.563  1.00  0.00           H  
HETATM   53  H19 UNL     1      -6.711   4.057  -0.653  1.00  0.00           H  
HETATM   54  H20 UNL     1      -6.072   2.037  -1.915  1.00  0.00           H  
HETATM   55  H21 UNL     1      -4.709   3.141  -1.599  1.00  0.00           H  
HETATM   56  H22 UNL     1      -4.041   0.887  -1.405  1.00  0.00           H  
HETATM   57  H23 UNL     1      -5.246   0.485  -0.161  1.00  0.00           H  
HETATM   58  H24 UNL     1      -2.934   2.558  -0.009  1.00  0.00           H  
HETATM   59  H25 UNL     1      -4.104   2.333   1.305  1.00  0.00           H  
HETATM   60  H26 UNL     1      -3.456   0.051   1.651  1.00  0.00           H  
HETATM   61  H27 UNL     1      -2.144   1.245   1.853  1.00  0.00           H  
HETATM   62  H28 UNL     1      -0.450   1.267  -0.389  1.00  0.00           H  
HETATM   63  H29 UNL     1      -0.163  -0.403  -0.944  1.00  0.00           H  
HETATM   64  H30 UNL     1       1.588  -1.023   2.452  1.00  0.00           H  
HETATM   65  H31 UNL     1       0.221  -1.986   1.895  1.00  0.00           H  
HETATM   66  H32 UNL     1       1.365  -2.312  -0.352  1.00  0.00           H  
HETATM   67  H33 UNL     1       2.291  -2.821   1.052  1.00  0.00           H  
HETATM   68  H34 UNL     1       3.703  -1.870  -0.515  1.00  0.00           H  
HETATM   69  H35 UNL     1       3.739  -0.910   1.009  1.00  0.00           H  
HETATM   70  H36 UNL     1       2.101   0.033  -1.428  1.00  0.00           H  
HETATM   71  H37 UNL     1       2.364   0.818   0.119  1.00  0.00           H  
HETATM   72  H38 UNL     1       3.698   1.877  -1.507  1.00  0.00           H  
HETATM   73  H39 UNL     1       4.648   1.235  -0.180  1.00  0.00           H  
HETATM   74  H40 UNL     1       5.722   1.180  -2.350  1.00  0.00           H  
HETATM   75  H41 UNL     1       4.436   0.258  -3.101  1.00  0.00           H  
HETATM   76  H42 UNL     1       6.518  -0.886  -2.805  1.00  0.00           H  
HETATM   77  H43 UNL     1       5.328  -1.856  -1.979  1.00  0.00           H  
HETATM   78  H44 UNL     1       7.307   0.064  -0.865  1.00  0.00           H  
HETATM   79  H45 UNL     1       6.171  -0.728   0.226  1.00  0.00           H  
HETATM   80  H46 UNL     1       7.710  -2.365  -1.790  1.00  0.00           H  
HETATM   81  H47 UNL     1       6.714  -4.011  -0.807  1.00  0.00           H  
HETATM   82  H48 UNL     1       8.777  -3.582  -0.020  1.00  0.00           H  
HETATM   83  H49 UNL     1       8.234  -2.514   1.260  1.00  0.00           H  
HETATM   84  H50 UNL     1      10.617  -2.294   0.679  1.00  0.00           H  
HETATM   85  H51 UNL     1      10.256  -2.088  -1.026  1.00  0.00           H  
HETATM   86  H52 UNL     1       9.408   0.203  -0.669  1.00  0.00           H  
HETATM   87  H53 UNL     1       9.567   0.056   1.120  1.00  0.00           H  
HETATM   88  H54 UNL     1      11.774  -0.211  -0.915  1.00  0.00           H  
HETATM   89  H55 UNL     1      12.032  -0.373   0.830  1.00  0.00           H  
HETATM   90  H56 UNL     1      12.505   1.947   0.155  1.00  0.00           H  
HETATM   91  H57 UNL     1      10.784   2.081  -0.489  1.00  0.00           H  
HETATM   92  H58 UNL     1       9.898   2.344   1.639  1.00  0.00           H  
HETATM   93  H59 UNL     1      11.615   2.631   2.122  1.00  0.00           H  
HETATM   94  H60 UNL     1      10.900   1.024   2.293  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6   44   45
CONECT    6    7   46   47
CONECT    7    8   48   49
CONECT    8    9   50   51
CONECT    9   10   52   53
CONECT   10   11   54   55
CONECT   11   12   56   57
CONECT   12   13   58   59
CONECT   13   14   60   61
CONECT   14   15   15   16
CONECT   16   17   62   63
CONECT   17   18   18   19
CONECT   19   20   64   65
CONECT   20   21   66   67
CONECT   21   22   68   69
CONECT   22   23   70   71
CONECT   23   24   72   73
CONECT   24   25   74   75
CONECT   25   26   76   77
CONECT   26   27   78   79
CONECT   27   28   29   80
CONECT   28   81
CONECT   29   30   82   83
CONECT   30   31   84   85
CONECT   31   32   86   87
CONECT   32   33   88   89
CONECT   33   34   90   91
CONECT   34   92   93   94
END

HMDB0032125
     RDKit          3D
(S)-25-Hydroxy-14,16-hentriacontanedione
 94 93  0  0  0  0  0  0  0  0999 V2000
  -11.8066   -2.6208    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4677   -2.1876    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5742   -1.5901   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2550   -0.3719   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5369    0.6965   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3576    1.2867    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3584    1.9427   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2484    2.5012    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2023    3.2078   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4370    2.4398   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6212    1.2971   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975    1.8060    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615    0.7355    1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583   -0.0846    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829   -1.0486   -0.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274    0.2128   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131    0.0001    1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235    0.9844    1.9111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868   -1.2313    1.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -1.8787    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138   -1.1465    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8938    0.1382   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0756    0.8741   -1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9800    0.3358   -2.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7649   -0.8799   -1.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7451   -0.8336   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4042   -2.1546   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3756   -3.1322   -0.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5428   -2.4564    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8334   -1.7776    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9459   -0.3178    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4229    0.1259    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4516    1.6068    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9022    1.9119    1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3241   -3.1044    1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4465   -1.7654   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7575   -3.3454   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6422   -1.5101    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9223   -3.0573    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5827   -1.3528    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4513   -2.3297   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2464   -0.7168   -1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7354    0.0020   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1304    1.4874   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2253    0.2925    0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8532    0.5581    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7476    2.0804    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8928    1.2790   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8023    2.8412   -0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7065    3.2574    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9001    1.6814    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4713    3.7313    0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7106    4.0569   -0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0721    2.0366   -1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7088    3.1410   -1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0412    0.8874   -1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2464    0.4851   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341    2.5584   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1039    2.3332    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560    0.0508    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    1.2449    1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502    1.2668   -0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625   -0.4030   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882   -1.0227    2.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208   -1.9858    1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647   -2.3117   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906   -2.8214    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032   -1.8703   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387   -0.9096    1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005    0.0332   -1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.8177    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    1.8766   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484    1.2345   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7219    1.1801   -2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357    0.2576   -3.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5176   -0.8864   -2.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3283   -1.8557   -1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3069    0.0641   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1711   -0.7281    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7100   -2.3648   -1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7139   -4.0106   -0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7771   -3.5816   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2342   -2.5137    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6168   -2.2936    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2563   -2.0878   -1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4075    0.2026   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5671    0.0562    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7738   -0.2112   -0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0322   -0.3730    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5050    1.9467    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7837    2.0812   -0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8982    2.3441    1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6146    2.6313    2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8996    1.0242    2.2926 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  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 16 62  1  0
 16 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 28 81  1  0
 29 82  1  0
 29 83  1  0
 30 84  1  0
 30 85  1  0
 31 86  1  0
 31 87  1  0
 32 88  1  0
 32 89  1  0
 33 90  1  0
 33 91  1  0
 34 92  1  0
 34 93  1  0
 34 94  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₆₀O₃

Average Molecular Weight

480.8063

Monoisotopic Molecular Weight

480.454245786

IUPAC Name

25-hydroxyhentriacontane-14,16-dione

Traditional Name

25-hydroxyhentriacontane-14,16-dione

CAS Registry Number

33256-70-1

SMILES

CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC(O)CCCCCC

InChI Identifier

InChI=1S/C31H60O3/c1-3-5-7-9-10-11-12-13-14-18-22-26-30(33)28-31(34)27-23-19-16-15-17-21-25-29(32)24-20-8-6-4-2/h29,32H,3-28H2,1-2H3

InChI Key

MBWYKVFQDJGFDD-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
1,3-diketone
1,3-dicarbonyl compound
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

Cytoplasm (HMDB: HMDB0032125)
Cell membrane (HMDB: HMDB0032125)

Biofluid or Excreta

Urine (HMDB: HMDB0032125)

Cellular substructure

Extracellular (HMDB: HMDB0032125)
Membrane (HMDB: HMDB0032125)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032125)

Source

Endogenous

Endogenous (HMDB: HMDB0032125)

Plant

Poaceae (HMDB: HMDB0032125)

Animal

Animal (HMDB: HMDB0032125)

Exogenous

Food

Food (HMDB: HMDB0032125)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0032125)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0032125)

Cellular process

Cell signaling (HMDB: HMDB0032125)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0032125)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0032125)

Nutrient

Nutrient (HMDB: HMDB0032125)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032125)

Emulsifier (HMDB: HMDB0032125)

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	3.2e-05 g/L	ALOGPS
logP	9.26	ALOGPS
logP	11.01	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	7.81	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	147.44 m³·mol⁻¹	ChemAxon
Polarizability	65.01 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
DeepCCS	[M+H]+	227.137	30932474
DeepCCS	[M-H]-	224.587	30932474
DeepCCS	[M-2H]-	258.655	30932474
DeepCCS	[M+Na]+	234.007	30932474
AllCCS	[M+H]+	242.8	32859911
AllCCS	[M+H-H2O]+	241.2	32859911
AllCCS	[M+NH4]+	244.2	32859911
AllCCS	[M+Na]+	244.7	32859911
AllCCS	[M-H]-	220.9	32859911
AllCCS	[M+Na-2H]-	224.7	32859911
AllCCS	[M+HCOO]-	229.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-25-Hydroxy-14,16-hentriacontanedione	CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC(O)CCCCCC	3890.0	Standard polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione	CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC(O)CCCCCC	3586.1	Standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione	CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC(O)CCCCCC	3609.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-25-Hydroxy-14,16-hentriacontanedione,1TMS,isomer #1	CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC(CCCCCC)O[Si](C)(C)C	3602.8	Semi standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,1TMS,isomer #2	CCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC(O)CCCCCC)O[Si](C)(C)C	3696.7	Semi standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,1TMS,isomer #3	CCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC(O)CCCCCC)O[Si](C)(C)C	3615.8	Semi standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,1TMS,isomer #4	CCCCCCCCCCCCCC(=O)CC(=CCCCCCCCC(O)CCCCCC)O[Si](C)(C)C	3618.2	Semi standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,1TMS,isomer #5	CCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC(O)CCCCCC)O[Si](C)(C)C	3696.7	Semi standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,2TMS,isomer #1	CCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC(CCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3669.4	Semi standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,2TMS,isomer #1	CCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC(CCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3507.2	Standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,2TMS,isomer #2	CCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC(CCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3645.1	Semi standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,2TMS,isomer #2	CCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC(CCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3511.6	Standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,2TMS,isomer #3	CCCCCCCCCCCCCC(=O)CC(=CCCCCCCCC(CCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3646.0	Semi standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,2TMS,isomer #3	CCCCCCCCCCCCCC(=O)CC(=CCCCCCCCC(CCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3511.7	Standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,2TMS,isomer #4	CCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC(CCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3668.8	Semi standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,2TMS,isomer #4	CCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC(CCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3507.2	Standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,2TMS,isomer #5	CCCCCCCCCCCCCC(=CC(=CCCCCCCCC(O)CCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3729.1	Semi standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,2TMS,isomer #5	CCCCCCCCCCCCCC(=CC(=CCCCCCCCC(O)CCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3566.0	Standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,2TMS,isomer #6	CCCCCCCCCCCCC=C(CC(=CCCCCCCCC(O)CCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3720.5	Semi standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,2TMS,isomer #6	CCCCCCCCCCCCC=C(CC(=CCCCCCCCC(O)CCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3541.6	Standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,2TMS,isomer #7	CCCCCCCCCCCCC=C(C=C(CCCCCCCCC(O)CCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3728.4	Semi standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,2TMS,isomer #7	CCCCCCCCCCCCC=C(C=C(CCCCCCCCC(O)CCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3566.3	Standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,3TMS,isomer #1	CCCCCCCCCCCCCC(=CC(=CCCCCCCCC(CCCCCC)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3730.3	Semi standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,3TMS,isomer #1	CCCCCCCCCCCCCC(=CC(=CCCCCCCCC(CCCCCC)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3522.8	Standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,3TMS,isomer #2	CCCCCCCCCCCCC=C(CC(=CCCCCCCCC(CCCCCC)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3702.1	Semi standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,3TMS,isomer #2	CCCCCCCCCCCCC=C(CC(=CCCCCCCCC(CCCCCC)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3459.1	Standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,3TMS,isomer #3	CCCCCCCCCCCCC=C(C=C(CCCCCCCCC(CCCCCC)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3729.9	Semi standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,3TMS,isomer #3	CCCCCCCCCCCCC=C(C=C(CCCCCCCCC(CCCCCC)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3523.1	Standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC(CCCCCC)O[Si](C)(C)C(C)(C)C	3887.2	Semi standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,1TBDMS,isomer #2	CCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC(O)CCCCCC)O[Si](C)(C)C(C)(C)C	3971.2	Semi standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,1TBDMS,isomer #3	CCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC(O)CCCCCC)O[Si](C)(C)C(C)(C)C	3889.4	Semi standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,1TBDMS,isomer #4	CCCCCCCCCCCCCC(=O)CC(=CCCCCCCCC(O)CCCCCC)O[Si](C)(C)C(C)(C)C	3890.6	Semi standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,1TBDMS,isomer #5	CCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC(O)CCCCCC)O[Si](C)(C)C(C)(C)C	3971.0	Semi standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,2TBDMS,isomer #1	CCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC(CCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4225.1	Semi standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,2TBDMS,isomer #1	CCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC(CCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3745.8	Standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,2TBDMS,isomer #2	CCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC(CCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4196.6	Semi standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,2TBDMS,isomer #2	CCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC(CCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3758.5	Standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,2TBDMS,isomer #3	CCCCCCCCCCCCCC(=O)CC(=CCCCCCCCC(CCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4196.4	Semi standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,2TBDMS,isomer #3	CCCCCCCCCCCCCC(=O)CC(=CCCCCCCCC(CCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3758.6	Standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,2TBDMS,isomer #4	CCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC(CCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4225.2	Semi standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,2TBDMS,isomer #4	CCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC(CCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3745.8	Standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,2TBDMS,isomer #5	CCCCCCCCCCCCCC(=CC(=CCCCCCCCC(O)CCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4250.2	Semi standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,2TBDMS,isomer #5	CCCCCCCCCCCCCC(=CC(=CCCCCCCCC(O)CCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3812.7	Standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,2TBDMS,isomer #6	CCCCCCCCCCCCC=C(CC(=CCCCCCCCC(O)CCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4163.8	Semi standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,2TBDMS,isomer #6	CCCCCCCCCCCCC=C(CC(=CCCCCCCCC(O)CCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3767.4	Standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,2TBDMS,isomer #7	CCCCCCCCCCCCC=C(C=C(CCCCCCCCC(O)CCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4249.9	Semi standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,2TBDMS,isomer #7	CCCCCCCCCCCCC=C(C=C(CCCCCCCCC(O)CCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3812.6	Standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,3TBDMS,isomer #1	CCCCCCCCCCCCCC(=CC(=CCCCCCCCC(CCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4534.9	Semi standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,3TBDMS,isomer #1	CCCCCCCCCCCCCC(=CC(=CCCCCCCCC(CCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3879.8	Standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,3TBDMS,isomer #2	CCCCCCCCCCCCC=C(CC(=CCCCCCCCC(CCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4432.5	Semi standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,3TBDMS,isomer #2	CCCCCCCCCCCCC=C(CC(=CCCCCCCCC(CCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3824.7	Standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,3TBDMS,isomer #3	CCCCCCCCCCCCC=C(C=C(CCCCCCCCC(CCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4534.8	Semi standard non polar	33892256
(S)-25-Hydroxy-14,16-hentriacontanedione,3TBDMS,isomer #3	CCCCCCCCCCCCC=C(C=C(CCCCCCCCC(CCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3879.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-25-Hydroxy-14,16-hentriacontanedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1493300000-ac76f977181158367212	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-25-Hydroxy-14,16-hentriacontanedione GC-MS (1 TMS) - 70eV, Positive	splash10-0fri-7895540000-47a1e66b287704f27b32	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-25-Hydroxy-14,16-hentriacontanedione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-25-Hydroxy-14,16-hentriacontanedione 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 - (S)-25-Hydroxy-14,16-hentriacontanedione 10V, Positive-QTOF	splash10-03e9-0030900000-ccda18f016e73b59901a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-25-Hydroxy-14,16-hentriacontanedione 20V, Positive-QTOF	splash10-03dr-1490200000-a6439987b4470499edb5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-25-Hydroxy-14,16-hentriacontanedione 40V, Positive-QTOF	splash10-06ry-3950200000-af8dbf187e67b9f76e63	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-25-Hydroxy-14,16-hentriacontanedione 10V, Negative-QTOF	splash10-004i-0020900000-1af1d3993f072fc7171a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-25-Hydroxy-14,16-hentriacontanedione 20V, Negative-QTOF	splash10-01t9-0091400000-942008c47a5638e6fc3d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-25-Hydroxy-14,16-hentriacontanedione 40V, Negative-QTOF	splash10-0aou-9281100000-b3f1e6232f392cdf1a59	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-25-Hydroxy-14,16-hentriacontanedione 10V, Negative-QTOF	splash10-01t9-0000900000-306d122ab3aec848260d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-25-Hydroxy-14,16-hentriacontanedione 20V, Negative-QTOF	splash10-01t9-0031900000-526f5b8a8eb6f7d591d7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-25-Hydroxy-14,16-hentriacontanedione 40V, Negative-QTOF	splash10-0k92-4096200000-c8af9d07fbc226ca31b3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-25-Hydroxy-14,16-hentriacontanedione 10V, Positive-QTOF	splash10-03dj-1000900000-4acfe4813d1fad51478a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-25-Hydroxy-14,16-hentriacontanedione 20V, Positive-QTOF	splash10-01ot-3022900000-ab4ddc03252f43b0e13d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-25-Hydroxy-14,16-hentriacontanedione 40V, Positive-QTOF	splash10-0a4l-9201000000-b14165ae1c699d3dcff0	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008847

KNApSAcK ID

Not Available

Chemspider ID

467835

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

537150

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 (S)-25-Hydroxy-14,16-hentriacontanedione (HMDB0032125)

MOL for HMDB0032125 ((S)-25-Hydroxy-14,16-hentriacontanedione)

3D MOL for HMDB0032125 ((S)-25-Hydroxy-14,16-hentriacontanedione)

3D SDF for HMDB0032125 ((S)-25-Hydroxy-14,16-hentriacontanedione)

3D-SDF for HMDB0032125 ((S)-25-Hydroxy-14,16-hentriacontanedione)

PDB for HMDB0032125 ((S)-25-Hydroxy-14,16-hentriacontanedione)

3D PDB for HMDB0032125 ((S)-25-Hydroxy-14,16-hentriacontanedione)

SMILES for HMDB0032125 ((S)-25-Hydroxy-14,16-hentriacontanedione)

INCHI for HMDB0032125 ((S)-25-Hydroxy-14,16-hentriacontanedione)

Structure for HMDB0032125 ((S)-25-Hydroxy-14,16-hentriacontanedione)

3D Structure for HMDB0032125 ((S)-25-Hydroxy-14,16-hentriacontanedione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra