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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:09:15 UTC

Update Date

2021-09-26 23:01:29 UTC

HMDB ID

HMDB0250172

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cholesterol iopanoate

Description

Cholesterol iopanoate belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Based on a literature review very few articles have been published on Cholesterol iopanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cholesterol iopanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cholesterol iopanoate 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


  Mrv1652309112109092D          

 45 49  0  0  0  0            999 V2000
   -2.5361   -1.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649   -2.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808   -3.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3096   -3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1224   -3.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6512   -4.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4640   -4.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7480   -3.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2192   -2.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4064   -2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8777   -2.2758    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5608   -3.2597    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3671   -5.0914    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -3.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840   -4.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392   -2.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264   -2.8410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893    0.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784    1.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6848    1.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3739    2.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020    1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131   -1.7969    0.0000 O   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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
 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 18 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 25 43  1  0  0  0  0
 21 44  1  0  0  0  0
 18 45  1  0  0  0  0
M  END

HMDB0250172
     RDKit          3D
Cholesterol iopanoate
101105  0  0  0  0  0  0  0  0999 V2000
   -7.3091    2.2161    1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8803    0.9062    2.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2116   -0.2756    1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6559   -0.4153    1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0275   -1.5559    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0277   -1.5416   -1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6333    0.2566   -2.0548 I   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3347   -2.6721   -1.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6513   -3.8458   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1158   -5.5531   -2.2935 I   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6605   -3.8868    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3596   -2.7825    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3886   -2.8954    3.0786 I   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2773   -0.3334    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9328   -1.4283   -0.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7145    0.8187   -0.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8486    0.8139   -1.2452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535    1.4431   -0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9436    2.7529   -0.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0156    0.7578    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456    0.4818    0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786    1.6098   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    2.8760    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789    1.8894   -1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4822    2.4441   -2.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308    2.7671   -2.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605    1.4368   -1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815    1.4289   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353    0.2558    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723   -0.6252   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3003    0.0103   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959   -0.7843   -2.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543    0.3486   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6222   -0.4617    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4075   -0.5093   -1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3724   -1.7853    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4488   -2.7484    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5815   -2.4685    1.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5474   -1.3972    1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3057   -1.5475    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6473   -1.5570    2.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    1.7835   -0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    2.4291   -0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393    1.3837   -1.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874    1.5382   -2.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0367    2.7602    2.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4226    2.8756    1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7015    2.1235    0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3620    0.7930    3.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7938    0.8740    2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9342   -1.1744    2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1716   -0.5847    2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1232    0.5209    0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3131   -2.5856   -2.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9142   -4.8219    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6148   -0.1303   -1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4287    3.1502   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277    1.2547    1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113   -0.2709    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2673   -0.4709   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468    0.5126    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089    3.2034    1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866    2.6300    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8617    2.6400   -3.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474    3.0012   -3.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153    3.5186   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4660   -0.4006    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2207    0.1366    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6622   -1.5038   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9200    0.0422   -2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3881    0.0498   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5218   -2.3378    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097   -1.5943    1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8936   -3.1438   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9971   -3.7272    1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1746   -3.4156    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1452   -2.2678    2.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2194   -0.3575    1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297   -2.0848   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4999   -0.5257   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2386   -2.0842    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2264   -2.4761    2.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2513   -0.6461    2.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0925   -1.6778    3.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3253    2.2324    0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749    1.8460   -1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7027    3.3382   -1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418    2.7562    0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025    1.5284   -2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594    0.5345   -2.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821    2.3188   -2.7346 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
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  5  6  2  0
  6  7  1  0
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  3 14  1  0
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 40 90  1  0
 40 91  1  0
 41 92  1  0
 41 93  1  0
 41 94  1  0
 42 95  1  0
 42 96  1  0
 43 97  1  0
 43 98  1  0
 44 99  1  0
 45100  1  0
 45101  1  0
M  END


  Mrv1652309112109092D          

 45 49  0  0  0  0            999 V2000
   -2.5361   -1.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649   -2.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808   -3.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3096   -3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1224   -3.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6512   -4.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4640   -4.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7480   -3.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2192   -2.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4064   -2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8777   -2.2758    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5608   -3.2597    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3671   -5.0914    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -3.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840   -4.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392   -2.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264   -2.8410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893    0.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784    1.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6848    1.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3739    2.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020    1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131   -1.7969    0.0000 O   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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
 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 18 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 25 43  1  0  0  0  0
 21 44  1  0  0  0  0
 18 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250172

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(CC1=C(I)C=C(I)C=C1I)C(=O)ONC1(O)CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H56I3NO3/c1-7-25(19-29-33(40)20-27(39)21-34(29)41)35(43)45-42-38(44)18-17-36(5)26(22-38)11-12-28-31-14-13-30(24(4)10-8-9-23(2)3)37(31,6)16-15-32(28)36/h11,20-21,23-25,28,30-32,42,44H,7-10,12-19,22H2,1-6H3

> <INCHI_KEY>
OZOBNBRCHCPBJL-UHFFFAOYSA-N

> <FORMULA>
C38H56I3NO3

> <MOLECULAR_WEIGHT>
955.583

> <EXACT_MASS>
955.13943

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
86.16787080344517

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[5-hydroxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]amino 2-[(2,4,6-triiodophenyl)methyl]butanoate

> <ALOGPS_LOGP>
7.35

> <JCHEM_LOGP>
12.663748637333335

> <ALOGPS_LOGS>
-7.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.79114119773557

> <JCHEM_PKA_STRONGEST_BASIC>
4.297968245835532

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
223.9569000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.04e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-hydroxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]amino 2-[(2,4,6-triiodophenyl)methyl]butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250172
     RDKit          3D
Cholesterol iopanoate
101105  0  0  0  0  0  0  0  0999 V2000
   -7.3091    2.2161    1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8803    0.9062    2.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2116   -0.2756    1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6559   -0.4153    1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0275   -1.5559    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0277   -1.5416   -1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6333    0.2566   -2.0548 I   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3347   -2.6721   -1.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6513   -3.8458   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1158   -5.5531   -2.2935 I   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6605   -3.8868    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3596   -2.7825    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3886   -2.8954    3.0786 I   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2773   -0.3334    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9328   -1.4283   -0.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7145    0.8187   -0.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8486    0.8139   -1.2452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535    1.4431   -0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9436    2.7529   -0.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0156    0.7578    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456    0.4818    0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786    1.6098   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    2.8760    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789    1.8894   -1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4822    2.4441   -2.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308    2.7671   -2.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605    1.4368   -1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815    1.4289   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353    0.2558    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723   -0.6252   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3003    0.0103   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959   -0.7843   -2.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543    0.3486   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6222   -0.4617    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4075   -0.5093   -1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3724   -1.7853    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4488   -2.7484    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5815   -2.4685    1.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5474   -1.3972    1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3057   -1.5475    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6473   -1.5570    2.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    1.7835   -0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    2.4291   -0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393    1.3837   -1.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874    1.5382   -2.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0367    2.7602    2.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4226    2.8756    1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7015    2.1235    0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3620    0.7930    3.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7938    0.8740    2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9342   -1.1744    2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1716   -0.5847    2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1232    0.5209    0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3131   -2.5856   -2.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9142   -4.8219    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6148   -0.1303   -1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4287    3.1502   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277    1.2547    1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113   -0.2709    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2673   -0.4709   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468    0.5126    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089    3.2034    1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866    2.6300    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295    3.7117   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617    2.6400   -3.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474    3.0012   -3.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153    3.5186   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163    0.6420   -2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0995    2.3413    0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    0.5609    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660   -0.4006    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266   -1.0098   -1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -1.5328    0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232   -0.1504   -3.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094   -1.2534   -2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542   -1.6503   -2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9553    0.4034    0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2207    0.1366    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6622   -1.5038   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9200    0.0422   -2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3881    0.0498   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5218   -2.3378    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097   -1.5943    1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8936   -3.1438   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9971   -3.7272    1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1746   -3.4156    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1452   -2.2678    2.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2194   -0.3575    1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297   -2.0848   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4999   -0.5257   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2386   -2.0842    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2264   -2.4761    2.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2513   -0.6461    2.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0925   -1.6778    3.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3253    2.2324    0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749    1.8460   -1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7027    3.3382   -1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418    2.7562    0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025    1.5284   -2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594    0.5345   -2.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821    2.3188   -2.7346 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
  3 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 33 42  1  0
 42 43  1  0
 43 44  1  0
 24 45  1  0
 12  5  1  0
 45 18  1  0
 28 22  1  0
 44 31  1  0
 44 27  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  8 54  1  0
 11 55  1  0
 17 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 37 84  1  0
 37 85  1  0
 38 86  1  0
 38 87  1  0
 39 88  1  0
 40 89  1  0
 40 90  1  0
 40 91  1  0
 41 92  1  0
 41 93  1  0
 41 94  1  0
 42 95  1  0
 42 96  1  0
 43 97  1  0
 43 98  1  0
 44 99  1  0
 45100  1  0
 45101  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.734  -3.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.721  -4.512   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.191  -5.958   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.178  -7.140   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.695  -6.876   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.682  -8.058   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.199  -7.794   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.730  -6.349   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.743  -5.166   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.225  -5.430   0.000  0.00  0.00           C+0
HETATM   11  I   UNK     0      -7.238  -4.248   0.000  0.00  0.00           I+0
HETATM   12  I   UNK     0     -12.247  -6.085   0.000  0.00  0.00           I+0
HETATM   13  I   UNK     0      -8.152  -9.504   0.000  0.00  0.00           I+0
HETATM   14  C   UNK     0      -3.674  -6.221   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.143  -7.667   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.687  -5.039   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      -1.169  -5.303   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.326  -5.027   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.810  -5.298   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.882  -1.600   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.407  -1.811   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.302  -0.173   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.247   1.042   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.666   2.469   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.612   3.685   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.031   5.111   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.137   3.474   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.069  -1.380   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.373  -2.131   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.518  -3.354   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10                                                            
CONECT   12    8                                                            
CONECT   13    6                                                            
CONECT   14    3   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   31   45                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   30   44                                             
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   34   43                                             
CONECT   26   25   27   32                                                  
CONECT   27   26   22   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   21   31                                                  
CONECT   31   30   18                                                       
CONECT   32   26   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   25   35                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   25                                                            
CONECT   44   21                                                            
CONECT   45   18                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0250172
HETATM    1  C1  UNL     1      -7.309   2.216   1.827  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.880   0.906   2.410  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.212  -0.276   1.501  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.656  -0.415   1.223  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.027  -1.556   0.361  1.00  0.00           C  
HETATM    6  C6  UNL     1      -9.028  -1.542  -1.006  1.00  0.00           C  
HETATM    7  I1  UNL     1      -8.633   0.257  -2.055  1.00  0.00           I  
HETATM    8  C7  UNL     1      -9.335  -2.672  -1.768  1.00  0.00           C  
HETATM    9  C8  UNL     1      -9.651  -3.846  -1.130  1.00  0.00           C  
HETATM   10  I2  UNL     1     -10.116  -5.553  -2.294  1.00  0.00           I  
HETATM   11  C9  UNL     1      -9.660  -3.887   0.231  1.00  0.00           C  
HETATM   12  C10 UNL     1      -9.360  -2.782   0.967  1.00  0.00           C  
HETATM   13  I3  UNL     1      -9.389  -2.895   3.079  1.00  0.00           I  
HETATM   14  C11 UNL     1      -6.277  -0.333   0.363  1.00  0.00           C  
HETATM   15  O1  UNL     1      -5.933  -1.428  -0.171  1.00  0.00           O  
HETATM   16  O2  UNL     1      -5.715   0.819  -0.196  1.00  0.00           O  
HETATM   17  N1  UNL     1      -4.849   0.814  -1.245  1.00  0.00           N  
HETATM   18  C12 UNL     1      -3.553   1.443  -0.865  1.00  0.00           C  
HETATM   19  O3  UNL     1      -3.944   2.753  -0.490  1.00  0.00           O  
HETATM   20  C13 UNL     1      -3.016   0.758   0.331  1.00  0.00           C  
HETATM   21  C14 UNL     1      -1.546   0.482   0.349  1.00  0.00           C  
HETATM   22  C15 UNL     1      -0.779   1.610  -0.300  1.00  0.00           C  
HETATM   23  C16 UNL     1      -1.157   2.876   0.511  1.00  0.00           C  
HETATM   24  C17 UNL     1      -1.279   1.889  -1.665  1.00  0.00           C  
HETATM   25  C18 UNL     1      -0.482   2.444  -2.610  1.00  0.00           C  
HETATM   26  C19 UNL     1       0.931   2.767  -2.246  1.00  0.00           C  
HETATM   27  C20 UNL     1       1.361   1.437  -1.596  1.00  0.00           C  
HETATM   28  C21 UNL     1       0.681   1.429  -0.268  1.00  0.00           C  
HETATM   29  C22 UNL     1       1.235   0.256   0.485  1.00  0.00           C  
HETATM   30  C23 UNL     1       2.072  -0.625  -0.368  1.00  0.00           C  
HETATM   31  C24 UNL     1       3.300   0.010  -0.993  1.00  0.00           C  
HETATM   32  C25 UNL     1       3.596  -0.784  -2.229  1.00  0.00           C  
HETATM   33  C26 UNL     1       4.354   0.349  -0.073  1.00  0.00           C  
HETATM   34  C27 UNL     1       5.622  -0.462   0.035  1.00  0.00           C  
HETATM   35  C28 UNL     1       6.408  -0.509  -1.238  1.00  0.00           C  
HETATM   36  C29 UNL     1       5.372  -1.785   0.656  1.00  0.00           C  
HETATM   37  C30 UNL     1       6.449  -2.748   0.876  1.00  0.00           C  
HETATM   38  C31 UNL     1       7.581  -2.469   1.769  1.00  0.00           C  
HETATM   39  C32 UNL     1       8.547  -1.397   1.502  1.00  0.00           C  
HETATM   40  C33 UNL     1       9.306  -1.547   0.202  1.00  0.00           C  
HETATM   41  C34 UNL     1       9.647  -1.557   2.598  1.00  0.00           C  
HETATM   42  C35 UNL     1       4.825   1.784  -0.364  1.00  0.00           C  
HETATM   43  C36 UNL     1       3.508   2.429  -0.720  1.00  0.00           C  
HETATM   44  C37 UNL     1       2.839   1.384  -1.526  1.00  0.00           C  
HETATM   45  C38 UNL     1      -2.687   1.538  -2.050  1.00  0.00           C  
HETATM   46  H1  UNL     1      -8.037   2.760   2.495  1.00  0.00           H  
HETATM   47  H2  UNL     1      -6.423   2.876   1.770  1.00  0.00           H  
HETATM   48  H3  UNL     1      -7.701   2.123   0.797  1.00  0.00           H  
HETATM   49  H4  UNL     1      -7.362   0.793   3.400  1.00  0.00           H  
HETATM   50  H5  UNL     1      -5.794   0.874   2.578  1.00  0.00           H  
HETATM   51  H6  UNL     1      -6.934  -1.174   2.171  1.00  0.00           H  
HETATM   52  H7  UNL     1      -9.172  -0.585   2.211  1.00  0.00           H  
HETATM   53  H8  UNL     1      -9.123   0.521   0.818  1.00  0.00           H  
HETATM   54  H9  UNL     1      -9.313  -2.586  -2.857  1.00  0.00           H  
HETATM   55  H10 UNL     1      -9.914  -4.822   0.714  1.00  0.00           H  
HETATM   56  H11 UNL     1      -4.615  -0.130  -1.600  1.00  0.00           H  
HETATM   57  H12 UNL     1      -4.429   3.150  -1.240  1.00  0.00           H  
HETATM   58  H13 UNL     1      -3.328   1.255   1.278  1.00  0.00           H  
HETATM   59  H14 UNL     1      -3.511  -0.271   0.380  1.00  0.00           H  
HETATM   60  H15 UNL     1      -1.267  -0.471  -0.130  1.00  0.00           H  
HETATM   61  H16 UNL     1      -1.247   0.513   1.440  1.00  0.00           H  
HETATM   62  H17 UNL     1      -0.209   3.203   1.034  1.00  0.00           H  
HETATM   63  H18 UNL     1      -1.887   2.630   1.298  1.00  0.00           H  
HETATM   64  H19 UNL     1      -1.429   3.712  -0.131  1.00  0.00           H  
HETATM   65  H20 UNL     1      -0.862   2.640  -3.578  1.00  0.00           H  
HETATM   66  H21 UNL     1       1.547   3.001  -3.111  1.00  0.00           H  
HETATM   67  H22 UNL     1       0.915   3.519  -1.458  1.00  0.00           H  
HETATM   68  H23 UNL     1       1.016   0.642  -2.290  1.00  0.00           H  
HETATM   69  H24 UNL     1       1.100   2.341   0.275  1.00  0.00           H  
HETATM   70  H25 UNL     1       1.880   0.561   1.361  1.00  0.00           H  
HETATM   71  H26 UNL     1       0.466  -0.401   0.945  1.00  0.00           H  
HETATM   72  H27 UNL     1       1.427  -1.010  -1.210  1.00  0.00           H  
HETATM   73  H28 UNL     1       2.301  -1.533   0.224  1.00  0.00           H  
HETATM   74  H29 UNL     1       3.823  -0.150  -3.118  1.00  0.00           H  
HETATM   75  H30 UNL     1       2.609  -1.253  -2.539  1.00  0.00           H  
HETATM   76  H31 UNL     1       4.254  -1.650  -2.097  1.00  0.00           H  
HETATM   77  H32 UNL     1       3.955   0.403   0.963  1.00  0.00           H  
HETATM   78  H33 UNL     1       6.221   0.137   0.750  1.00  0.00           H  
HETATM   79  H34 UNL     1       6.662  -1.504  -1.611  1.00  0.00           H  
HETATM   80  H35 UNL     1       5.920   0.042  -2.070  1.00  0.00           H  
HETATM   81  H36 UNL     1       7.388   0.050  -1.146  1.00  0.00           H  
HETATM   82  H37 UNL     1       4.522  -2.338   0.159  1.00  0.00           H  
HETATM   83  H38 UNL     1       4.910  -1.594   1.693  1.00  0.00           H  
HETATM   84  H39 UNL     1       6.894  -3.144  -0.091  1.00  0.00           H  
HETATM   85  H40 UNL     1       5.997  -3.727   1.285  1.00  0.00           H  
HETATM   86  H41 UNL     1       8.175  -3.416   1.935  1.00  0.00           H  
HETATM   87  H42 UNL     1       7.145  -2.268   2.793  1.00  0.00           H  
HETATM   88  H43 UNL     1       8.219  -0.358   1.665  1.00  0.00           H  
HETATM   89  H44 UNL     1       8.730  -2.085  -0.577  1.00  0.00           H  
HETATM   90  H45 UNL     1       9.500  -0.526  -0.185  1.00  0.00           H  
HETATM   91  H46 UNL     1      10.239  -2.084   0.387  1.00  0.00           H  
HETATM   92  H47 UNL     1      10.226  -2.476   2.338  1.00  0.00           H  
HETATM   93  H48 UNL     1      10.251  -0.646   2.622  1.00  0.00           H  
HETATM   94  H49 UNL     1       9.092  -1.678   3.534  1.00  0.00           H  
HETATM   95  H50 UNL     1       5.325   2.232   0.499  1.00  0.00           H  
HETATM   96  H51 UNL     1       5.475   1.846  -1.230  1.00  0.00           H  
HETATM   97  H52 UNL     1       3.703   3.338  -1.346  1.00  0.00           H  
HETATM   98  H53 UNL     1       3.042   2.756   0.199  1.00  0.00           H  
HETATM   99  H54 UNL     1       3.202   1.528  -2.589  1.00  0.00           H  
HETATM  100  H55 UNL     1      -2.659   0.535  -2.554  1.00  0.00           H  
HETATM  101  H56 UNL     1      -3.082   2.319  -2.735  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   49   50
CONECT    3    4   14   51
CONECT    4    5   52   53
CONECT    5    6    6   12
CONECT    6    7    8
CONECT    8    9    9   54
CONECT    9   10   11
CONECT   11   12   12   55
CONECT   12   13
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   56
CONECT   18   19   20   45
CONECT   19   57
CONECT   20   21   58   59
CONECT   21   22   60   61
CONECT   22   23   24   28
CONECT   23   62   63   64
CONECT   24   25   25   45
CONECT   25   26   65
CONECT   26   27   66   67
CONECT   27   28   44   68
CONECT   28   29   69
CONECT   29   30   70   71
CONECT   30   31   72   73
CONECT   31   32   33   44
CONECT   32   74   75   76
CONECT   33   34   42   77
CONECT   34   35   36   78
CONECT   35   79   80   81
CONECT   36   37   82   83
CONECT   37   38   84   85
CONECT   38   39   86   87
CONECT   39   40   41   88
CONECT   40   89   90   91
CONECT   41   92   93   94
CONECT   42   43   95   96
CONECT   43   44   97   98
CONECT   44   99
CONECT   45  100  101
END

HMDB0250172
     RDKit          3D
Cholesterol iopanoate
101105  0  0  0  0  0  0  0  0999 V2000
   -7.3091    2.2161    1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8803    0.9062    2.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2116   -0.2756    1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6559   -0.4153    1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0275   -1.5559    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0277   -1.5416   -1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6333    0.2566   -2.0548 I   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3347   -2.6721   -1.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6513   -3.8458   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1158   -5.5531   -2.2935 I   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6605   -3.8868    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3596   -2.7825    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3886   -2.8954    3.0786 I   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2773   -0.3334    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8486    0.8139   -1.2452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535    1.4431   -0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cholesterol iopanoic acid	Generator

Chemical Formula

C₃₈H₅₆I₃NO₃

Average Molecular Weight

955.583

Monoisotopic Molecular Weight

955.13943

IUPAC Name

[5-hydroxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]amino 2-[(2,4,6-triiodophenyl)methyl]butanoate

Traditional Name

[5-hydroxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]amino 2-[(2,4,6-triiodophenyl)methyl]butanoate

CAS Registry Number

Not Available

SMILES

CCC(CC1=C(I)C=C(I)C=C1I)C(=O)ONC1(O)CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C

InChI Identifier

InChI=1S/C38H56I3NO3/c1-7-25(19-29-33(40)20-27(39)21-34(29)41)35(43)45-42-38(44)18-17-36(5)26(22-38)11-12-28-31-14-13-30(24(4)10-8-9-23(2)3)37(31,6)16-15-32(28)36/h11,20-21,23-25,28,30-32,42,44H,7-10,12-19,22H2,1-6H3

InChI Key

OZOBNBRCHCPBJL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
Cholesterol
Steroidal alkaloid
Pregnane-type alkaloid
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-5-steroid
Delta-5-steroid
Azasteroid
Alkaloid or derivatives
Iodobenzene
Halobenzene
Benzenoid
Monocyclic benzene moiety
Aryl iodide
Aryl halide
Cyclic alcohol
Carboxylic acid salt
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Organonitrogen compound
Organoiodide
Organohalogen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	7.35	ALOGPS
logP	12.66	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	12.79	ChemAxon
pKa (Strongest Basic)	4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.56 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	223.96 m³·mol⁻¹	ChemAxon
Polarizability	86.17 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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+H]+	277.889	30932474
DeepCCS	[M-H]-	275.493	30932474
DeepCCS	[M-2H]-	308.587	30932474
DeepCCS	[M+Na]+	283.801	30932474
AllCCS	[M+H]+	263.8	32859911
AllCCS	[M+H-H2O]+	264.0	32859911
AllCCS	[M+NH4]+	263.6	32859911
AllCCS	[M+Na]+	263.5	32859911
AllCCS	[M-H]-	292.8	32859911
AllCCS	[M+Na-2H]-	298.5	32859911
AllCCS	[M+HCOO]-	304.6	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesterol iopanoate 10V, Positive-QTOF	splash10-0a4i-0000110009-4814301b9bed5255a831	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesterol iopanoate 20V, Positive-QTOF	splash10-0a4i-9001010012-12955f5b22d7a9ae0264	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesterol iopanoate 40V, Positive-QTOF	splash10-0a4i-9410740000-4616d21fe355cc7f298a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesterol iopanoate 10V, Negative-QTOF	splash10-0udi-0000010009-a73d6e169844867d20e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesterol iopanoate 20V, Negative-QTOF	splash10-0udi-0001090005-b082257893b1d06a0675	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesterol iopanoate 40V, Negative-QTOF	splash10-0059-0503920000-5d97acefe70ae875fc62	2021-10-12	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

26502950

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53462320

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 Cholesterol iopanoate (HMDB0250172)

MOL for HMDB0250172 (Cholesterol iopanoate)

3D MOL for HMDB0250172 (Cholesterol iopanoate)

3D SDF for HMDB0250172 (Cholesterol iopanoate)

3D-SDF for HMDB0250172 (Cholesterol iopanoate)

PDB for HMDB0250172 (Cholesterol iopanoate)

3D PDB for HMDB0250172 (Cholesterol iopanoate)

SMILES for HMDB0250172 (Cholesterol iopanoate)

INCHI for HMDB0250172 (Cholesterol iopanoate)

Structure for HMDB0250172 (Cholesterol iopanoate)

3D Structure for HMDB0250172 (Cholesterol iopanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra