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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:12:17 UTC

Update Date

2021-09-26 23:17:07 UTC

HMDB ID

HMDB0259539

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Ketopetromyzonol sulfate

Description

[(4-{9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}pentyl)oxy]sulfonic acid belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. Based on a literature review very few articles have been published on [(4-{9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}pentyl)oxy]sulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-ketopetromyzonol sulfate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Ketopetromyzonol sulfate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309122100122D          

 32 35  0  0  0  0            999 V2000
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -1.7570    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5756   -1.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6455   -0.9397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8712   -2.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 20 30  1  0  0  0  0
 16 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END

HMDB0259539
     RDKit          3D
3-Ketopetromyzonol sulfate
 72 75  0  0  0  0  0  0  0  0999 V2000
    3.4109   -1.9749   -0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737   -0.5492   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274    0.4466   -1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1796    0.0981   -1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469    0.2231    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4961    1.5871    0.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1745    1.2694    0.5024 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.3893   -0.0643   -0.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4921    1.0988    1.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0814    2.4229   -0.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431   -0.2546   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046   -0.6563    1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737   -0.9116    1.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -0.0998    0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383   -0.0829    0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4016   -1.2538    1.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520   -2.3915    0.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540   -0.8026    1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5011   -0.3481    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9224    0.0287    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5711    0.5575   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7842    0.3737   -0.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8533    1.3302   -1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4005    0.9476   -1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426    0.7705   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153    2.0338    0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569    0.2089   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402    1.1680   -1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    0.3833   -1.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6090   -0.3576   -2.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387   -0.5163   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019   -1.9477   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2783   -1.8787    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062   -2.7255   -0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709   -2.2976   -1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306   -0.7496   -1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    0.9500   -2.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    1.3758   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4425   -0.9738   -1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8260    0.6890   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0880    0.5031    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5657   -0.4232    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0145    2.1770   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570    0.9366    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4791   -1.6315    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    0.0374    2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840   -1.9711    1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309   -0.5107    2.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065    0.9559    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493    0.8053    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -1.3899    2.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8764   -3.1074    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861    0.0727    2.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656   -1.6003    2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5021   -1.2077   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0335    0.6691    1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4561   -0.9287    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3166    1.0724   -2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9789    2.4261   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935    1.7816   -1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3069   -0.0169   -1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3822    2.7654    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1929    1.8656    1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324    2.5211    0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364   -0.7003   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601    1.6517   -1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817    1.9309   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723    1.0802   -1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2440    0.1554   -3.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458   -2.2451   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359   -2.1506   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455   -2.6507    0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
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 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
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 25 27  1  0
 27 28  1  0
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 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 11  1  0
 31 14  1  0
 27 15  1  0
 25 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
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 15 50  1  0
 16 51  1  0
 17 52  1  0
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 19 55  1  0
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 20 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 30 69  1  0
 32 70  1  0
 32 71  1  0
 32 72  1  0
M  END


  Mrv1652309122100122D          

 32 35  0  0  0  0            999 V2000
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -1.7570    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5756   -1.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6455   -0.9397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8712   -2.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 20 30  1  0  0  0  0
 16 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259539

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCCOS(O)(=O)=O)C1CCC2C3C(O)CC4CC(=O)CCC4(C)C3CC(O)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-15,17-22,26-27H,4-13H2,1-3H3,(H,28,29,30)

> <INCHI_KEY>
OAKDBNNISQJEJA-UHFFFAOYSA-N

> <FORMULA>
C24H40O7S

> <MOLECULAR_WEIGHT>
472.64

> <EXACT_MASS>
472.249474802

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.01373905362673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4-{9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentyl)oxy]sulfonic acid

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
1.1017280173195478

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.986676643300523

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.522875833433976

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1548041707748119

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
120.01629999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-{9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentyl)oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259539
     RDKit          3D
3-Ketopetromyzonol sulfate
 72 75  0  0  0  0  0  0  0  0999 V2000
    3.4109   -1.9749   -0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737   -0.5492   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274    0.4466   -1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1796    0.0981   -1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469    0.2231    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4961    1.5871    0.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1745    1.2694    0.5024 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.3893   -0.0643   -0.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4921    1.0988    1.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0814    2.4229   -0.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431   -0.2546   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046   -0.6563    1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737   -0.9116    1.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -0.0998    0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383   -0.0829    0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4016   -1.2538    1.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520   -2.3915    0.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540   -0.8026    1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5011   -0.3481    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9224    0.0287    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5711    0.5575   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7842    0.3737   -0.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8533    1.3302   -1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4005    0.9476   -1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426    0.7705   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153    2.0338    0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569    0.2089   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402    1.1680   -1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    0.3833   -1.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6090   -0.3576   -2.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387   -0.5163   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019   -1.9477   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2783   -1.8787    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062   -2.7255   -0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709   -2.2976   -1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306   -0.7496   -1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    0.9500   -2.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    1.3758   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4425   -0.9738   -1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8260    0.6890   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0880    0.5031    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5657   -0.4232    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0145    2.1770   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570    0.9366    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4791   -1.6315    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    0.0374    2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840   -1.9711    1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309   -0.5107    2.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065    0.9559    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493    0.8053    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -1.3899    2.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8764   -3.1074    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861    0.0727    2.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656   -1.6003    2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5021   -1.2077   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0335    0.6691    1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4561   -0.9287    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3166    1.0724   -2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9789    2.4261   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935    1.7816   -1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3069   -0.0169   -1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3822    2.7654    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1929    1.8656    1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324    2.5211    0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364   -0.7003   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601    1.6517   -1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817    1.9309   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723    1.0802   -1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2440    0.1554   -3.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458   -2.2451   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359   -2.1506   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455   -2.6507    0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
  2 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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 11  1  0
 31 14  1  0
 27 15  1  0
 25 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 30 69  1  0
 32 70  1  0
 32 71  1  0
 32 72  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.823  -3.490   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0      16.349  -3.280   0.000  0.00  0.00           S+0
HETATM    8  O   UNK     0      17.874  -3.069   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      16.138  -1.754   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      16.559  -4.805   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.828   4.031   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.928  -2.940   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    2   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   11   16   32                                             
CONECT   16   15   17   31                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   14   20                                                  
CONECT   20   19   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   18   24   29                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   22                                                       
CONECT   29   23                                                            
CONECT   30   20                                                            
CONECT   31   16                                                            
CONECT   32   15                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0259539
HETATM    1  C1  UNL     1       3.411  -1.975  -0.817  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.874  -0.549  -0.810  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.827   0.447  -1.356  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.180   0.098  -1.020  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.947   0.223   0.200  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.496   1.587   0.185  1.00  0.00           O  
HETATM    7  S1  UNL     1       8.175   1.269   0.502  1.00  0.00           S  
HETATM    8  O2  UNL     1       8.389  -0.064  -0.282  1.00  0.00           O  
HETATM    9  O3  UNL     1       8.492   1.099   1.875  1.00  0.00           O  
HETATM   10  O4  UNL     1       9.081   2.423  -0.323  1.00  0.00           O  
HETATM   11  C6  UNL     1       1.743  -0.255  -0.044  1.00  0.00           C  
HETATM   12  C7  UNL     1       1.905  -0.656   1.414  1.00  0.00           C  
HETATM   13  C8  UNL     1       0.474  -0.912   1.901  1.00  0.00           C  
HETATM   14  C9  UNL     1      -0.290  -0.100   0.896  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.738  -0.083   0.990  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.402  -1.254   1.653  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.452  -2.391   0.906  1.00  0.00           O  
HETATM   18  C12 UNL     1      -3.854  -0.803   1.880  1.00  0.00           C  
HETATM   19  C13 UNL     1      -4.501  -0.348   0.606  1.00  0.00           C  
HETATM   20  C14 UNL     1      -5.922   0.029   0.925  1.00  0.00           C  
HETATM   21  C15 UNL     1      -6.571   0.558  -0.308  1.00  0.00           C  
HETATM   22  O6  UNL     1      -7.784   0.374  -0.469  1.00  0.00           O  
HETATM   23  C16 UNL     1      -5.853   1.330  -1.346  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.401   0.948  -1.455  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.743   0.770  -0.091  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.715   2.034   0.700  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.357   0.209  -0.377  1.00  0.00           C  
HETATM   28  C21 UNL     1      -1.440   1.168  -1.055  1.00  0.00           C  
HETATM   29  C22 UNL     1      -0.206   0.383  -1.485  1.00  0.00           C  
HETATM   30  O7  UNL     1      -0.609  -0.358  -2.608  1.00  0.00           O  
HETATM   31  C23 UNL     1       0.339  -0.516  -0.413  1.00  0.00           C  
HETATM   32  C24 UNL     1       0.202  -1.948  -0.777  1.00  0.00           C  
HETATM   33  H1  UNL     1       4.278  -1.879   0.030  1.00  0.00           H  
HETATM   34  H2  UNL     1       2.806  -2.725  -0.354  1.00  0.00           H  
HETATM   35  H3  UNL     1       3.871  -2.298  -1.711  1.00  0.00           H  
HETATM   36  H4  UNL     1       2.331  -0.750  -1.994  1.00  0.00           H  
HETATM   37  H5  UNL     1       3.631   0.950  -2.280  1.00  0.00           H  
HETATM   38  H6  UNL     1       3.638   1.376  -0.576  1.00  0.00           H  
HETATM   39  H7  UNL     1       5.442  -0.974  -1.465  1.00  0.00           H  
HETATM   40  H8  UNL     1       5.826   0.689  -1.826  1.00  0.00           H  
HETATM   41  H9  UNL     1       5.088   0.503   1.045  1.00  0.00           H  
HETATM   42  H10 UNL     1       6.566  -0.423   0.657  1.00  0.00           H  
HETATM   43  H11 UNL     1       9.015   2.177  -1.326  1.00  0.00           H  
HETATM   44  H12 UNL     1       1.757   0.937   0.083  1.00  0.00           H  
HETATM   45  H13 UNL     1       2.479  -1.632   1.460  1.00  0.00           H  
HETATM   46  H14 UNL     1       2.383   0.037   2.049  1.00  0.00           H  
HETATM   47  H15 UNL     1       0.184  -1.971   1.922  1.00  0.00           H  
HETATM   48  H16 UNL     1       0.331  -0.511   2.911  1.00  0.00           H  
HETATM   49  H17 UNL     1       0.106   0.956   1.040  1.00  0.00           H  
HETATM   50  H18 UNL     1      -2.049   0.805   1.625  1.00  0.00           H  
HETATM   51  H19 UNL     1      -1.941  -1.390   2.643  1.00  0.00           H  
HETATM   52  H20 UNL     1      -1.876  -3.107   1.300  1.00  0.00           H  
HETATM   53  H21 UNL     1      -3.786   0.073   2.570  1.00  0.00           H  
HETATM   54  H22 UNL     1      -4.466  -1.600   2.302  1.00  0.00           H  
HETATM   55  H23 UNL     1      -4.502  -1.208  -0.092  1.00  0.00           H  
HETATM   56  H24 UNL     1      -6.033   0.669   1.804  1.00  0.00           H  
HETATM   57  H25 UNL     1      -6.456  -0.929   1.160  1.00  0.00           H  
HETATM   58  H26 UNL     1      -6.317   1.072  -2.335  1.00  0.00           H  
HETATM   59  H27 UNL     1      -5.979   2.426  -1.226  1.00  0.00           H  
HETATM   60  H28 UNL     1      -3.893   1.782  -1.999  1.00  0.00           H  
HETATM   61  H29 UNL     1      -4.307  -0.017  -1.976  1.00  0.00           H  
HETATM   62  H30 UNL     1      -4.382   2.765   0.166  1.00  0.00           H  
HETATM   63  H31 UNL     1      -4.193   1.866   1.684  1.00  0.00           H  
HETATM   64  H32 UNL     1      -2.732   2.521   0.763  1.00  0.00           H  
HETATM   65  H33 UNL     1      -2.536  -0.700  -0.965  1.00  0.00           H  
HETATM   66  H34 UNL     1      -1.860   1.652  -1.950  1.00  0.00           H  
HETATM   67  H35 UNL     1      -1.082   1.931  -0.316  1.00  0.00           H  
HETATM   68  H36 UNL     1       0.572   1.080  -1.857  1.00  0.00           H  
HETATM   69  H37 UNL     1      -1.244   0.155  -3.183  1.00  0.00           H  
HETATM   70  H38 UNL     1      -0.746  -2.245  -1.231  1.00  0.00           H  
HETATM   71  H39 UNL     1       0.936  -2.151  -1.610  1.00  0.00           H  
HETATM   72  H40 UNL     1       0.446  -2.651   0.017  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   11   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7
CONECT    7    8    8    9    9
CONECT    7   10
CONECT   10   43
CONECT   11   12   31   44
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   31   49
CONECT   15   16   27   50
CONECT   16   17   18   51
CONECT   17   52
CONECT   18   19   53   54
CONECT   19   20   25   55
CONECT   20   21   56   57
CONECT   21   22   22   23
CONECT   23   24   58   59
CONECT   24   25   60   61
CONECT   25   26   27
CONECT   26   62   63   64
CONECT   27   28   65
CONECT   28   29   66   67
CONECT   29   30   31   68
CONECT   30   69
CONECT   31   32
CONECT   32   70   71   72
END

HMDB0259539
     RDKit          3D
3-Ketopetromyzonol sulfate
 72 75  0  0  0  0  0  0  0  0999 V2000
    3.4109   -1.9749   -0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737   -0.5492   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274    0.4466   -1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1796    0.0981   -1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469    0.2231    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4961    1.5871    0.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1745    1.2694    0.5024 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.3893   -0.0643   -0.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4921    1.0988    1.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0814    2.4229   -0.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431   -0.2546   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046   -0.6563    1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737   -0.9116    1.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -0.0998    0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383   -0.0829    0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4016   -1.2538    1.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520   -2.3915    0.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540   -0.8026    1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5011   -0.3481    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9224    0.0287    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5711    0.5575   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7842    0.3737   -0.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8533    1.3302   -1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4005    0.9476   -1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426    0.7705   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153    2.0338    0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569    0.2089   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402    1.1680   -1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    0.3833   -1.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6090   -0.3576   -2.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387   -0.5163   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019   -1.9477   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2783   -1.8787    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062   -2.7255   -0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709   -2.2976   -1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306   -0.7496   -1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    0.9500   -2.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    1.3758   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4425   -0.9738   -1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8260    0.6890   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0880    0.5031    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5657   -0.4232    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0145    2.1770   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570    0.9366    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4791   -1.6315    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    0.0374    2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840   -1.9711    1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309   -0.5107    2.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065    0.9559    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493    0.8053    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -1.3899    2.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8764   -3.1074    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861    0.0727    2.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656   -1.6003    2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5021   -1.2077   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0335    0.6691    1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4561   -0.9287    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3166    1.0724   -2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9789    2.4261   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935    1.7816   -1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3069   -0.0169   -1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3822    2.7654    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1929    1.8656    1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324    2.5211    0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364   -0.7003   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601    1.6517   -1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817    1.9309   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723    1.0802   -1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2440    0.1554   -3.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458   -2.2451   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359   -2.1506   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455   -2.6507    0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
  2 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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 11  1  0
 31 14  1  0
 27 15  1  0
 25 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 30 69  1  0
 32 70  1  0
 32 71  1  0
 32 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(4-{9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadecan-14-yl}pentyl)oxy]sulfonate	Generator
[(4-{9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadecan-14-yl}pentyl)oxy]sulphonate	Generator
[(4-{9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadecan-14-yl}pentyl)oxy]sulphonic acid	Generator
3-Ketopetromyzonol sulfuric acid	Generator
3-Ketopetromyzonol sulphate	Generator
3-Ketopetromyzonol sulphuric acid	Generator

Chemical Formula

C₂₄H₄₀O₇S

Average Molecular Weight

472.64

Monoisotopic Molecular Weight

472.249474802

IUPAC Name

[(4-{9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentyl)oxy]sulfonic acid

Traditional Name

(4-{9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentyl)oxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC(CCCOS(O)(=O)=O)C1CCC2C3C(O)CC4CC(=O)CCC4(C)C3CC(O)C12C

InChI Identifier

InChI=1S/C24H40O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-15,17-22,26-27H,4-13H2,1-3H3,(H,28,29,30)

InChI Key

OAKDBNNISQJEJA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Dihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Dihydroxy bile acid, alcohol, or derivatives
Sulfated steroid skeleton
3-oxosteroid
12-hydroxysteroid
Hydroxysteroid
Oxosteroid
7-hydroxysteroid
Sulfate-ester
Sulfuric acid monoester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
Ketone
Cyclic ketone
Organic oxide
Carbonyl group
Organooxygen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	0.48	ALOGPS
logP	1.1	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-0.15	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	120.02 m³·mol⁻¹	ChemAxon
Polarizability	52.01 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	247.589	30932474
DeepCCS	[M+Na]+	222.998	30932474
AllCCS	[M+H]+	212.6	32859911
AllCCS	[M+H-H2O]+	210.9	32859911
AllCCS	[M+NH4]+	214.2	32859911
AllCCS	[M+Na]+	214.6	32859911
AllCCS	[M-H]-	208.0	32859911
AllCCS	[M+Na-2H]-	209.9	32859911
AllCCS	[M+HCOO]-	212.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Ketopetromyzonol sulfate	CC(CCCOS(O)(=O)=O)C1CCC2C3C(O)CC4CC(=O)CCC4(C)C3CC(O)C12C	4246.3	Standard polar	33892256
3-Ketopetromyzonol sulfate	CC(CCCOS(O)(=O)=O)C1CCC2C3C(O)CC4CC(=O)CCC4(C)C3CC(O)C12C	2931.7	Standard non polar	33892256
3-Ketopetromyzonol sulfate	CC(CCCOS(O)(=O)=O)C1CCC2C3C(O)CC4CC(=O)CCC4(C)C3CC(O)C12C	4042.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Ketopetromyzonol sulfate,3TMS,isomer #1	CC(CCCOS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(=O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3917.3	Semi standard non polar	33892256
3-Ketopetromyzonol sulfate,3TMS,isomer #1	CC(CCCOS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(=O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4142.2	Standard non polar	33892256
3-Ketopetromyzonol sulfate,3TMS,isomer #1	CC(CCCOS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(=O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4264.6	Standard polar	33892256
3-Ketopetromyzonol sulfate,3TMS,isomer #2	CC(CCCOS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(O[Si](C)(C)C)C12C	3920.0	Semi standard non polar	33892256
3-Ketopetromyzonol sulfate,3TMS,isomer #2	CC(CCCOS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(O[Si](C)(C)C)C12C	4080.8	Standard non polar	33892256
3-Ketopetromyzonol sulfate,3TMS,isomer #2	CC(CCCOS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(O[Si](C)(C)C)C12C	4416.7	Standard polar	33892256
3-Ketopetromyzonol sulfate,3TMS,isomer #3	CC(CCCOS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3926.9	Semi standard non polar	33892256
3-Ketopetromyzonol sulfate,3TMS,isomer #3	CC(CCCOS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4072.6	Standard non polar	33892256
3-Ketopetromyzonol sulfate,3TMS,isomer #3	CC(CCCOS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4418.2	Standard polar	33892256
3-Ketopetromyzonol sulfate,3TMS,isomer #4	CC(CCCOS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(O)C12C	4017.3	Semi standard non polar	33892256
3-Ketopetromyzonol sulfate,3TMS,isomer #4	CC(CCCOS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(O)C12C	4133.1	Standard non polar	33892256
3-Ketopetromyzonol sulfate,3TMS,isomer #4	CC(CCCOS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(O)C12C	4479.9	Standard polar	33892256
3-Ketopetromyzonol sulfate,3TMS,isomer #5	CC(CCCOS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4011.9	Semi standard non polar	33892256
3-Ketopetromyzonol sulfate,3TMS,isomer #5	CC(CCCOS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4127.2	Standard non polar	33892256
3-Ketopetromyzonol sulfate,3TMS,isomer #5	CC(CCCOS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4481.1	Standard polar	33892256
3-Ketopetromyzonol sulfate,3TMS,isomer #6	CC(CCCOS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(O[Si](C)(C)C)C12C	3978.8	Semi standard non polar	33892256
3-Ketopetromyzonol sulfate,3TMS,isomer #6	CC(CCCOS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(O[Si](C)(C)C)C12C	4150.1	Standard non polar	33892256
3-Ketopetromyzonol sulfate,3TMS,isomer #6	CC(CCCOS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(O[Si](C)(C)C)C12C	4449.6	Standard polar	33892256
3-Ketopetromyzonol sulfate,3TMS,isomer #7	CC(CCCOS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3979.3	Semi standard non polar	33892256
3-Ketopetromyzonol sulfate,3TMS,isomer #7	CC(CCCOS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4144.9	Standard non polar	33892256
3-Ketopetromyzonol sulfate,3TMS,isomer #7	CC(CCCOS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4452.6	Standard polar	33892256
3-Ketopetromyzonol sulfate,4TMS,isomer #1	CC(CCCOS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(O[Si](C)(C)C)C12C	3861.6	Semi standard non polar	33892256
3-Ketopetromyzonol sulfate,4TMS,isomer #1	CC(CCCOS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(O[Si](C)(C)C)C12C	4185.0	Standard non polar	33892256
3-Ketopetromyzonol sulfate,4TMS,isomer #1	CC(CCCOS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(O[Si](C)(C)C)C12C	4240.3	Standard polar	33892256
3-Ketopetromyzonol sulfate,4TMS,isomer #2	CC(CCCOS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3861.2	Semi standard non polar	33892256
3-Ketopetromyzonol sulfate,4TMS,isomer #2	CC(CCCOS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4191.1	Standard non polar	33892256
3-Ketopetromyzonol sulfate,4TMS,isomer #2	CC(CCCOS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4245.6	Standard polar	33892256
3-Ketopetromyzonol sulfate,3TBDMS,isomer #1	CC(CCCOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(=O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4556.8	Semi standard non polar	33892256
3-Ketopetromyzonol sulfate,3TBDMS,isomer #1	CC(CCCOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(=O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4971.7	Standard non polar	33892256
3-Ketopetromyzonol sulfate,3TBDMS,isomer #1	CC(CCCOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(=O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4411.5	Standard polar	33892256
3-Ketopetromyzonol sulfate,3TBDMS,isomer #2	CC(CCCOS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4625.6	Semi standard non polar	33892256
3-Ketopetromyzonol sulfate,3TBDMS,isomer #2	CC(CCCOS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4852.2	Standard non polar	33892256
3-Ketopetromyzonol sulfate,3TBDMS,isomer #2	CC(CCCOS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4571.5	Standard polar	33892256
3-Ketopetromyzonol sulfate,3TBDMS,isomer #3	CC(CCCOS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4641.0	Semi standard non polar	33892256
3-Ketopetromyzonol sulfate,3TBDMS,isomer #3	CC(CCCOS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4844.4	Standard non polar	33892256
3-Ketopetromyzonol sulfate,3TBDMS,isomer #3	CC(CCCOS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4577.0	Standard polar	33892256
3-Ketopetromyzonol sulfate,3TBDMS,isomer #4	CC(CCCOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(O)C12C	4662.3	Semi standard non polar	33892256
3-Ketopetromyzonol sulfate,3TBDMS,isomer #4	CC(CCCOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(O)C12C	4919.5	Standard non polar	33892256
3-Ketopetromyzonol sulfate,3TBDMS,isomer #4	CC(CCCOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(O)C12C	4632.8	Standard polar	33892256
3-Ketopetromyzonol sulfate,3TBDMS,isomer #5	CC(CCCOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C	4665.4	Semi standard non polar	33892256
3-Ketopetromyzonol sulfate,3TBDMS,isomer #5	CC(CCCOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C	4915.3	Standard non polar	33892256
3-Ketopetromyzonol sulfate,3TBDMS,isomer #5	CC(CCCOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C	4637.5	Standard polar	33892256
3-Ketopetromyzonol sulfate,3TBDMS,isomer #6	CC(CCCOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4640.7	Semi standard non polar	33892256
3-Ketopetromyzonol sulfate,3TBDMS,isomer #6	CC(CCCOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4938.9	Standard non polar	33892256
3-Ketopetromyzonol sulfate,3TBDMS,isomer #6	CC(CCCOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4598.5	Standard polar	33892256
3-Ketopetromyzonol sulfate,3TBDMS,isomer #7	CC(CCCOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4648.5	Semi standard non polar	33892256
3-Ketopetromyzonol sulfate,3TBDMS,isomer #7	CC(CCCOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4934.0	Standard non polar	33892256
3-Ketopetromyzonol sulfate,3TBDMS,isomer #7	CC(CCCOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4604.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Ketopetromyzonol sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-0342900000-5252b11f8e5757761a83	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Ketopetromyzonol sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Ketopetromyzonol sulfate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Ketopetromyzonol sulfate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Ketopetromyzonol sulfate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Ketopetromyzonol sulfate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Ketopetromyzonol sulfate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Ketopetromyzonol sulfate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Ketopetromyzonol sulfate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Ketopetromyzonol sulfate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Ketopetromyzonol sulfate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Ketopetromyzonol sulfate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Ketopetromyzonol sulfate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Ketopetromyzonol sulfate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Ketopetromyzonol sulfate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Ketopetromyzonol sulfate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Ketopetromyzonol sulfate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Ketopetromyzonol sulfate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Ketopetromyzonol sulfate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Ketopetromyzonol sulfate GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Ketopetromyzonol sulfate GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Ketopetromyzonol sulfate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Ketopetromyzonol sulfate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Ketopetromyzonol sulfate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Ketopetromyzonol sulfate GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

19612412

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20775485

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3-Ketopetromyzonol sulfate (HMDB0259539)

MOL for HMDB0259539 (3-Ketopetromyzonol sulfate)

3D MOL for HMDB0259539 (3-Ketopetromyzonol sulfate)

3D SDF for HMDB0259539 (3-Ketopetromyzonol sulfate)

3D-SDF for HMDB0259539 (3-Ketopetromyzonol sulfate)

PDB for HMDB0259539 (3-Ketopetromyzonol sulfate)

3D PDB for HMDB0259539 (3-Ketopetromyzonol sulfate)

SMILES for HMDB0259539 (3-Ketopetromyzonol sulfate)

INCHI for HMDB0259539 (3-Ketopetromyzonol sulfate)

Structure for HMDB0259539 (3-Ketopetromyzonol sulfate)

3D Structure for HMDB0259539 (3-Ketopetromyzonol sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra