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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:10:09 UTC

Update Date

2021-09-26 23:01:31 UTC

HMDB ID

HMDB0250187

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cholesteryl hemisuccinate

Description

4-(Cholest-5-en-3-yloxy)-4-oxobutanoic acid belongs to the class of organic compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety. Based on a literature review very few articles have been published on 4-(Cholest-5-en-3-yloxy)-4-oxobutanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cholesteryl hemisuccinate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cholesteryl hemisuccinate 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


  Mrv1652309112109102D          

 35 38  0  0  0  0            999 V2000
   -6.1138    6.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3068    6.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7548    7.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0519    5.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2449    5.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9899    4.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1830    4.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309    5.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    3.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    2.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296    4.5330    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
  2  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  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 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
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 21 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END

HMDB0250187
     RDKit          3D
Cholesteryl hemisuccinate
 85 88  0  0  0  0  0  0  0  0999 V2000
    5.3070    2.9281    1.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0692    2.9501    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9961    4.1470    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8742    1.6893    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940    0.4543    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9809    0.4911   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0737   -0.6988   -0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -1.9179   -1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -0.7959   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -0.8847    1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291   -1.5343    2.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434   -1.7185    0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202   -0.6360    0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -0.4451    2.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126    0.3946    1.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852    0.0973    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962    0.8985    0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869   -0.0846    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2620    0.4743    0.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2957    0.0968    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0860   -0.8270    1.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6524    0.7034    1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6606    1.7739   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9816    2.4465   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9462    2.1546    0.6314 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1236    3.4485   -1.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5879   -0.6811   -1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1158   -0.8157   -1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402   -1.0267    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6746   -2.3400    0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8790   -0.8538   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -1.9059   -1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -1.4683   -1.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128   -1.8211   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068   -3.2375   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231    3.9817    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5054    2.1915    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.7270    2.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    3.0929   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2687    4.4065    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5672    5.0313   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5885    1.6177    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4602    1.8169   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6611   -0.4153    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947    0.4339    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159    0.6691   -1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970    1.3868   -0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612   -0.5466   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7825   -1.5497   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283   -2.3051   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514   -2.6878   -1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    0.2042   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1558   -1.4499    1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135    0.1197    1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526   -1.0017    2.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -2.5567    2.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120   -2.6822    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859    0.3351    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520   -1.4069    2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549    0.1040    2.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546    1.2385    2.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2138    1.5219    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7228    1.5473   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795   -0.8846    1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4431   -0.0547    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8599    2.5020    0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3931    1.2723   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9163    4.4245   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9729   -0.0457   -1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0992   -1.6750   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212   -1.7027   -1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763    0.0548   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0781   -2.2688    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -3.0313    0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2669   -2.9051   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3460   -3.3150    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
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 11 12  1  0
 12 13  1  0
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 15 16  2  0
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 18 27  1  0
 27 28  1  0
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 29 30  1  0
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 32 33  1  0
 33 34  1  0
 34 35  1  0
 34  9  1  0
 34 12  1  0
 31 13  1  0
 29 16  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
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  5 46  1  0
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 12 58  1  0
 13 59  1  0
 14 60  1  0
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 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
M  END


  Mrv1652309112109102D          

 35 38  0  0  0  0            999 V2000
   -6.1138    6.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3068    6.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7548    7.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0519    5.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2449    5.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9899    4.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1830    4.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309    5.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    3.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    2.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296    4.5330    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
  2  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  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 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
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 21 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250187

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)

> <INCHI_KEY>
WLNARFZDISHUGS-UHFFFAOYSA-N

> <FORMULA>
C31H50O4

> <MOLECULAR_WEIGHT>
486.737

> <EXACT_MASS>
486.37091009

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
59.415050969563495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-4-oxobutanoic acid

> <ALOGPS_LOGP>
7.02

> <JCHEM_LOGP>
7.378877187999998

> <ALOGPS_LOGS>
-7.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.066212602499355

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0479662312543585

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
140.66129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250187
     RDKit          3D
Cholesteryl hemisuccinate
 85 88  0  0  0  0  0  0  0  0999 V2000
    5.3070    2.9281    1.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0692    2.9501    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9961    4.1470    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8742    1.6893    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940    0.4543    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9809    0.4911   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0737   -0.6988   -0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -1.9179   -1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -0.7959   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -0.8847    1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291   -1.5343    2.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434   -1.7185    0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202   -0.6360    0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -0.4451    2.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126    0.3946    1.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852    0.0973    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962    0.8985    0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869   -0.0846    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2620    0.4743    0.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2957    0.0968    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0860   -0.8270    1.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6524    0.7034    1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6606    1.7739   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9816    2.4465   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9462    2.1546    0.6314 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1236    3.4485   -1.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5879   -0.6811   -1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1158   -0.8157   -1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402   -1.0267    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6746   -2.3400    0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8790   -0.8538   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -1.9059   -1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -1.4683   -1.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128   -1.8211   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068   -3.2375   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231    3.9817    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5054    2.1915    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.7270    2.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    3.0929   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9493    3.8877   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2687    4.4065    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5672    5.0313   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5885    1.6177    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4602    1.8169   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6611   -0.4153    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947    0.4339    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159    0.6691   -1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970    1.3868   -0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612   -0.5466   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7825   -1.5497   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283   -2.3051   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514   -2.6878   -1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    0.2042   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1558   -1.4499    1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135    0.1197    1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526   -1.0017    2.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -2.5567    2.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120   -2.6822    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859    0.3351    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520   -1.4069    2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549    0.1040    2.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546    1.2385    2.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2138    1.5219    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7228    1.5473   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795   -0.8846    1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8948    1.1726    2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4431   -0.0547    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8599    2.5020    0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3931    1.2723   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9163    4.4245   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9729   -0.0457   -1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0992   -1.6750   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212   -1.7027   -1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763    0.0548   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0781   -2.2688    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -3.0313    0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834   -2.8180    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648    0.0966   -0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669   -2.9051   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -1.9603   -2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437   -0.3954   -1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740   -2.0841   -2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -3.6794   -1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799   -3.8697    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460   -3.3150    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 18 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34  9  1  0
 34 12  1  0
 31 13  1  0
 29 16  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 35 83  1  0
 35 84  1  0
 35 85  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     -11.412  12.760   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.906  12.440   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.876  13.585   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.430  10.976   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.924  10.655   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.448   9.191   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.942   8.871   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.911  10.015   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.466   7.406   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.371   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.466   4.914   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.000   3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.669   3.080   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.162   8.462   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12    9   14   35                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   16   22   34                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   21                                                            
CONECT   35   13                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0250187
HETATM    1  C1  UNL     1       5.307   2.928   1.755  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.069   2.950   0.440  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.996   4.147   0.505  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.874   1.689   0.234  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.994   0.454   0.214  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.981   0.491  -0.869  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.074  -0.699  -0.980  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.921  -1.918  -1.202  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.972  -0.796  -0.012  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.268  -0.885   1.426  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.029  -1.534   2.060  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.043  -1.719   0.933  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.020  -0.636   0.841  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.708  -0.445   2.159  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.913   0.395   1.943  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.685   0.097   0.915  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.896   0.899   0.654  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.987  -0.085   0.246  1.00  0.00           C  
HETATM   19  O1  UNL     1      -6.262   0.474   0.249  1.00  0.00           O  
HETATM   20  C19 UNL     1      -7.296   0.097   1.077  1.00  0.00           C  
HETATM   21  O2  UNL     1      -7.086  -0.827   1.903  1.00  0.00           O  
HETATM   22  C20 UNL     1      -8.652   0.703   1.068  1.00  0.00           C  
HETATM   23  C21 UNL     1      -8.661   1.774  -0.003  1.00  0.00           C  
HETATM   24  C22 UNL     1      -9.982   2.446  -0.093  1.00  0.00           C  
HETATM   25  O3  UNL     1     -10.946   2.155   0.631  1.00  0.00           O  
HETATM   26  O4  UNL     1     -10.124   3.449  -1.042  1.00  0.00           O  
HETATM   27  C23 UNL     1      -4.588  -0.681  -1.073  1.00  0.00           C  
HETATM   28  C24 UNL     1      -3.116  -0.816  -1.269  1.00  0.00           C  
HETATM   29  C25 UNL     1      -2.340  -1.027   0.016  1.00  0.00           C  
HETATM   30  C26 UNL     1      -2.675  -2.340   0.615  1.00  0.00           C  
HETATM   31  C27 UNL     1      -0.879  -0.854  -0.327  1.00  0.00           C  
HETATM   32  C28 UNL     1      -0.332  -1.906  -1.247  1.00  0.00           C  
HETATM   33  C29 UNL     1       1.113  -1.468  -1.541  1.00  0.00           C  
HETATM   34  C30 UNL     1       1.913  -1.821  -0.295  1.00  0.00           C  
HETATM   35  C31 UNL     1       2.407  -3.237  -0.348  1.00  0.00           C  
HETATM   36  H1  UNL     1       4.923   3.982   1.886  1.00  0.00           H  
HETATM   37  H2  UNL     1       4.505   2.192   1.762  1.00  0.00           H  
HETATM   38  H3  UNL     1       6.062   2.727   2.568  1.00  0.00           H  
HETATM   39  H4  UNL     1       5.343   3.093  -0.401  1.00  0.00           H  
HETATM   40  H5  UNL     1       7.949   3.888  -0.014  1.00  0.00           H  
HETATM   41  H6  UNL     1       7.269   4.406   1.552  1.00  0.00           H  
HETATM   42  H7  UNL     1       6.567   5.031  -0.008  1.00  0.00           H  
HETATM   43  H8  UNL     1       7.589   1.618   1.079  1.00  0.00           H  
HETATM   44  H9  UNL     1       7.460   1.817  -0.681  1.00  0.00           H  
HETATM   45  H10 UNL     1       6.661  -0.415   0.185  1.00  0.00           H  
HETATM   46  H11 UNL     1       5.495   0.434   1.198  1.00  0.00           H  
HETATM   47  H12 UNL     1       5.516   0.669  -1.847  1.00  0.00           H  
HETATM   48  H13 UNL     1       4.297   1.387  -0.777  1.00  0.00           H  
HETATM   49  H14 UNL     1       3.561  -0.547  -2.000  1.00  0.00           H  
HETATM   50  H15 UNL     1       5.782  -1.550  -1.850  1.00  0.00           H  
HETATM   51  H16 UNL     1       5.428  -2.305  -0.307  1.00  0.00           H  
HETATM   52  H17 UNL     1       4.451  -2.688  -1.842  1.00  0.00           H  
HETATM   53  H18 UNL     1       2.397   0.204  -0.133  1.00  0.00           H  
HETATM   54  H19 UNL     1       4.156  -1.450   1.724  1.00  0.00           H  
HETATM   55  H20 UNL     1       3.313   0.120   1.942  1.00  0.00           H  
HETATM   56  H21 UNL     1       1.653  -1.002   2.928  1.00  0.00           H  
HETATM   57  H22 UNL     1       2.318  -2.557   2.402  1.00  0.00           H  
HETATM   58  H23 UNL     1       0.512  -2.682   1.056  1.00  0.00           H  
HETATM   59  H24 UNL     1       0.586   0.335   0.708  1.00  0.00           H  
HETATM   60  H25 UNL     1      -0.952  -1.407   2.646  1.00  0.00           H  
HETATM   61  H26 UNL     1      -0.055   0.104   2.875  1.00  0.00           H  
HETATM   62  H27 UNL     1      -2.155   1.238   2.619  1.00  0.00           H  
HETATM   63  H28 UNL     1      -4.214   1.522   1.508  1.00  0.00           H  
HETATM   64  H29 UNL     1      -3.723   1.547  -0.246  1.00  0.00           H  
HETATM   65  H30 UNL     1      -4.979  -0.885   1.038  1.00  0.00           H  
HETATM   66  H31 UNL     1      -8.895   1.173   2.066  1.00  0.00           H  
HETATM   67  H32 UNL     1      -9.443  -0.055   0.911  1.00  0.00           H  
HETATM   68  H33 UNL     1      -7.860   2.502   0.269  1.00  0.00           H  
HETATM   69  H34 UNL     1      -8.393   1.272  -0.955  1.00  0.00           H  
HETATM   70  H35 UNL     1      -9.916   4.424  -0.790  1.00  0.00           H  
HETATM   71  H36 UNL     1      -4.973  -0.046  -1.924  1.00  0.00           H  
HETATM   72  H37 UNL     1      -5.099  -1.675  -1.238  1.00  0.00           H  
HETATM   73  H38 UNL     1      -2.921  -1.703  -1.909  1.00  0.00           H  
HETATM   74  H39 UNL     1      -2.676   0.055  -1.821  1.00  0.00           H  
HETATM   75  H40 UNL     1      -3.078  -2.269   1.658  1.00  0.00           H  
HETATM   76  H41 UNL     1      -1.809  -3.031   0.562  1.00  0.00           H  
HETATM   77  H42 UNL     1      -3.483  -2.818   0.024  1.00  0.00           H  
HETATM   78  H43 UNL     1      -0.865   0.097  -0.945  1.00  0.00           H  
HETATM   79  H44 UNL     1      -0.267  -2.905  -0.818  1.00  0.00           H  
HETATM   80  H45 UNL     1      -0.911  -1.960  -2.189  1.00  0.00           H  
HETATM   81  H46 UNL     1       1.144  -0.395  -1.732  1.00  0.00           H  
HETATM   82  H47 UNL     1       1.474  -2.084  -2.381  1.00  0.00           H  
HETATM   83  H48 UNL     1       2.374  -3.679  -1.363  1.00  0.00           H  
HETATM   84  H49 UNL     1       1.680  -3.870   0.249  1.00  0.00           H  
HETATM   85  H50 UNL     1       3.346  -3.315   0.187  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    4   39
CONECT    3   40   41   42
CONECT    4    5   43   44
CONECT    5    6   45   46
CONECT    6    7   47   48
CONECT    7    8    9   49
CONECT    8   50   51   52
CONECT    9   10   34   53
CONECT   10   11   54   55
CONECT   11   12   56   57
CONECT   12   13   34   58
CONECT   13   14   31   59
CONECT   14   15   60   61
CONECT   15   16   16   62
CONECT   16   17   29
CONECT   17   18   63   64
CONECT   18   19   27   65
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   66   67
CONECT   23   24   68   69
CONECT   24   25   25   26
CONECT   26   70
CONECT   27   28   71   72
CONECT   28   29   73   74
CONECT   29   30   31
CONECT   30   75   76   77
CONECT   31   32   78
CONECT   32   33   79   80
CONECT   33   34   81   82
CONECT   34   35
CONECT   35   83   84   85
END

HMDB0250187
     RDKit          3D
Cholesteryl hemisuccinate
 85 88  0  0  0  0  0  0  0  0999 V2000
    5.3070    2.9281    1.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0692    2.9501    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9961    4.1470    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8742    1.6893    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940    0.4543    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9809    0.4911   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0737   -0.6988   -0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -1.9179   -1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -0.7959   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -0.8847    1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291   -1.5343    2.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434   -1.7185    0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202   -0.6360    0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -0.4451    2.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126    0.3946    1.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852    0.0973    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962    0.8985    0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869   -0.0846    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2620    0.4743    0.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2957    0.0968    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0860   -0.8270    1.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6524    0.7034    1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6606    1.7739   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9816    2.4465   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9462    2.1546    0.6314 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1236    3.4485   -1.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5879   -0.6811   -1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1158   -0.8157   -1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402   -1.0267    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6746   -2.3400    0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8790   -0.8538   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -1.9059   -1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -1.4683   -1.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128   -1.8211   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068   -3.2375   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231    3.9817    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5054    2.1915    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.7270    2.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    3.0929   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9493    3.8877   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2687    4.4065    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5672    5.0313   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5885    1.6177    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4602    1.8169   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6611   -0.4153    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947    0.4339    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159    0.6691   -1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970    1.3868   -0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612   -0.5466   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7825   -1.5497   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283   -2.3051   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514   -2.6878   -1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    0.2042   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1558   -1.4499    1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135    0.1197    1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526   -1.0017    2.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -2.5567    2.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120   -2.6822    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859    0.3351    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520   -1.4069    2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549    0.1040    2.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546    1.2385    2.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2138    1.5219    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7228    1.5473   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795   -0.8846    1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8948    1.1726    2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4431   -0.0547    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8599    2.5020    0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3931    1.2723   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9163    4.4245   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9729   -0.0457   -1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0992   -1.6750   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212   -1.7027   -1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763    0.0548   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0781   -2.2688    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -3.0313    0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834   -2.8180    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648    0.0966   -0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669   -2.9051   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -1.9603   -2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437   -0.3954   -1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740   -2.0841   -2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -3.6794   -1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799   -3.8697    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460   -3.3150    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 18 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34  9  1  0
 34 12  1  0
 31 13  1  0
 29 16  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(Cholest-5-en-3-yloxy)-4-oxobutanoate	Generator
Cholesteryl hemisuccinic acid	Generator
4-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl]oxy}-4-oxobutanoate	Generator

Chemical Formula

C₃₁H₅₀O₄

Average Molecular Weight

486.737

Monoisotopic Molecular Weight

486.37091009

IUPAC Name

4-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-4-oxobutanoic acid

Traditional Name

4-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(=O)CCC(O)=O

InChI Identifier

InChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)

InChI Key

WLNARFZDISHUGS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Cholesteryl esters

Alternative Parents

Substituents

Cholesteryl ester
Cholesterol
Cholestane-skeleton
Delta-5-steroid
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	7.02	ALOGPS
logP	7.38	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	4.07	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	140.66 m³·mol⁻¹	ChemAxon
Polarizability	59.42 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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-2H]-	257.892	30932474
DeepCCS	[M+Na]+	233.121	30932474
AllCCS	[M+H]+	224.6	32859911
AllCCS	[M+H-H2O]+	223.1	32859911
AllCCS	[M+NH4]+	225.8	32859911
AllCCS	[M+Na]+	226.2	32859911
AllCCS	[M-H]-	212.1	32859911
AllCCS	[M+Na-2H]-	215.0	32859911
AllCCS	[M+HCOO]-	218.5	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cholesteryl hemisuccinate,1TMS,isomer #1	CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCC(=O)O[Si](C)(C)C)CCC4(C)C3CCC12C	3754.6	Semi standard non polar	33892256
Cholesteryl hemisuccinate,1TMS,isomer #1	CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCC(=O)O[Si](C)(C)C)CCC4(C)C3CCC12C	3711.4	Standard non polar	33892256
Cholesteryl hemisuccinate,1TMS,isomer #1	CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCC(=O)O[Si](C)(C)C)CCC4(C)C3CCC12C	4265.8	Standard polar	33892256
Cholesteryl hemisuccinate,1TBDMS,isomer #1	CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4004.7	Semi standard non polar	33892256
Cholesteryl hemisuccinate,1TBDMS,isomer #1	CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3963.6	Standard non polar	33892256
Cholesteryl hemisuccinate,1TBDMS,isomer #1	CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4367.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesteryl hemisuccinate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-5009600000-fc7720fc3c494a665490	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesteryl hemisuccinate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesteryl hemisuccinate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl hemisuccinate 10V, Negative-QTOF	splash10-000i-2004900000-144a9756a561be00c301	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl hemisuccinate 20V, Negative-QTOF	splash10-05tr-8009100000-3c71f682e093207bbf3a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl hemisuccinate 40V, Negative-QTOF	splash10-0ab9-9000000000-fcff9ecbeb0747e92a8e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl hemisuccinate 10V, Positive-QTOF	splash10-014i-0039200000-713ab08b02fdcfaae1e4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl hemisuccinate 20V, Positive-QTOF	splash10-0a4i-9048200000-09840de9b97b0e933d74	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl hemisuccinate 40V, Positive-QTOF	splash10-0a4i-9671000000-ee941bdfa047f7426af2	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

437457

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

500055

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 Cholesteryl hemisuccinate (HMDB0250187)

MOL for HMDB0250187 (Cholesteryl hemisuccinate)

3D MOL for HMDB0250187 (Cholesteryl hemisuccinate)

3D SDF for HMDB0250187 (Cholesteryl hemisuccinate)

3D-SDF for HMDB0250187 (Cholesteryl hemisuccinate)

PDB for HMDB0250187 (Cholesteryl hemisuccinate)

3D PDB for HMDB0250187 (Cholesteryl hemisuccinate)

SMILES for HMDB0250187 (Cholesteryl hemisuccinate)

INCHI for HMDB0250187 (Cholesteryl hemisuccinate)

Structure for HMDB0250187 (Cholesteryl hemisuccinate)

3D Structure for HMDB0250187 (Cholesteryl hemisuccinate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra