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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:19:45 UTC

Update Date

2021-09-26 23:17:14 UTC

HMDB ID

HMDB0259600

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cholylsarcosine

Description

2-(N-methyl-4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}pentanamido)acetic acid belongs to the class of organic compounds known as glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton. Based on a literature review very few articles have been published on 2-(N-methyl-4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}pentanamido)acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cholylsarcosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cholylsarcosine 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


  Mrv1652309122100202D          

 34 37  0  0  0  0            999 V2000
   -3.5635   -2.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -1.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -2.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -1.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233   -2.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3642   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837   -0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0316   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0935   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6456   -1.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3906   -1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9427   -0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7496   -0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0046   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4525   -2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7075   -2.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5145   -3.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0665   -2.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8115   -1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8735   -2.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9005   -2.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6877    0.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7345   -2.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4185   -2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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  2  0  0  0  0
 10 12  1  0  0  0  0
  2 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
 13 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
 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 25 31  1  0  0  0  0
 22 32  1  0  0  0  0
 18 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END

HMDB0259600
     RDKit          3D
Cholylsarcosine
 79 82  0  0  0  0  0  0  0  0999 V2000
    2.7780   -1.4846    1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6784   -0.7654   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632    0.6433    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    0.8274    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5961    0.2304   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2523   -0.2769   -1.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9801    0.1965   -0.0857 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4843    0.7629    1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9685   -0.3944   -0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4539    0.6812   -1.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0215    1.8506   -1.7986 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4150    0.3843   -2.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381   -0.9162   -0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030   -2.4016   -0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162   -2.6361   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9217   -1.3122   -0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177   -1.0099    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156   -2.0769   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857   -3.2679    0.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5637   -1.7492    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6488   -0.3372    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0985   -0.0487    1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3738    1.3702    1.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7393    1.6097    1.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6155    2.3808    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689    2.0231    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0553    0.6630   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9631    0.6535   -1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    0.2932   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712    1.3891   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2665    1.0091   -0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929    0.9323   -2.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558   -0.3242   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345   -0.2559    1.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722   -2.0494    1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004   -2.2626    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137   -0.7698    2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825   -1.2952   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    1.3036    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440    1.0652   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728    0.4170    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026    1.9279    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5391    1.0261    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3789   -0.0524    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8222    1.5865    1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5481   -1.2521   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8213   -0.7497   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3644    0.2756   -2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480   -0.4820   -1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359   -3.0273   -0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349   -2.6998   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771   -2.9870    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   -3.4489   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992   -1.1259   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2221   -0.8947    1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1962   -2.1666   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6234   -3.0706    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8586   -2.4286    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3543   -1.8931   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1100   -0.3079    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3773   -0.6793    1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7723   -0.4324    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0993    1.4998    2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2647    0.7903    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1232    2.6609   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6218    3.3380    1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6980    2.0195    1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7266    2.7841   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0123    0.8141   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8696   -0.3492   -1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512    1.3854   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334    0.0560   -1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.8816    0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385    2.1956   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982    1.8022   -0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580    1.3243   -2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926    0.1019    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949    0.4761    1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413   -1.2064    1.8914 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
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 13  1  0
 33 16  1  0
 29 17  1  0
 27 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 34 77  1  0
 34 78  1  0
 34 79  1  0
M  END


  Mrv1652309122100202D          

 34 37  0  0  0  0            999 V2000
   -3.5635   -2.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -1.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -2.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -1.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233   -2.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3642   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837   -0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0316   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0935   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6456   -1.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3906   -1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9427   -0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7496   -0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0046   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4525   -2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7075   -2.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5145   -3.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0665   -2.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8115   -1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8735   -2.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9005   -2.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6877    0.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7345   -2.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4185   -2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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  2  0  0  0  0
 10 12  1  0  0  0  0
  2 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
 13 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
 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 25 31  1  0  0  0  0
 22 32  1  0  0  0  0
 18 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259600

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H45NO6/c1-15(5-8-23(32)28(4)14-24(33)34)18-6-7-19-25-20(13-22(31)27(18,19)3)26(2)10-9-17(29)11-16(26)12-21(25)30/h15-22,25,29-31H,5-14H2,1-4H3,(H,33,34)

> <INCHI_KEY>
DRRMEMPJCIGHMB-UHFFFAOYSA-N

> <FORMULA>
C27H45NO6

> <MOLECULAR_WEIGHT>
479.658

> <EXACT_MASS>
479.324688173

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
54.790500518392065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(N-methyl-4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)acetic acid

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.6008872826666662

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.2963399055959

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8434738238986195

> <JCHEM_PKA_STRONGEST_BASIC>
-0.12280741011299112

> <JCHEM_POLAR_SURFACE_AREA>
118.30000000000001

> <JCHEM_REFRACTIVITY>
128.4895

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(N-methyl-4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259600
     RDKit          3D
Cholylsarcosine
 79 82  0  0  0  0  0  0  0  0999 V2000
    2.7780   -1.4846    1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6784   -0.7654   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632    0.6433    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    0.8274    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5961    0.2304   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2523   -0.2769   -1.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9801    0.1965   -0.0857 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4843    0.7629    1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9685   -0.3944   -0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4539    0.6812   -1.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0215    1.8506   -1.7986 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4150    0.3843   -2.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381   -0.9162   -0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030   -2.4016   -0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162   -2.6361   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9217   -1.3122   -0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177   -1.0099    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156   -2.0769   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857   -3.2679    0.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5637   -1.7492    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6488   -0.3372    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0985   -0.0487    1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3738    1.3702    1.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7393    1.6097    1.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6155    2.3808    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689    2.0231    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0553    0.6630   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9631    0.6535   -1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    0.2932   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712    1.3891   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2665    1.0091   -0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929    0.9323   -2.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558   -0.3242   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345   -0.2559    1.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722   -2.0494    1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004   -2.2626    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137   -0.7698    2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825   -1.2952   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    1.3036    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440    1.0652   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728    0.4170    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026    1.9279    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5391    1.0261    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3789   -0.0524    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8222    1.5865    1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5481   -1.2521   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8213   -0.7497   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3644    0.2756   -2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480   -0.4820   -1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359   -3.0273   -0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349   -2.6998   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771   -2.9870    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   -3.4489   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992   -1.1259   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2221   -0.8947    1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1962   -2.1666   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6234   -3.0706    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8586   -2.4286    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3543   -1.8931   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1100   -0.3079    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3773   -0.6793    1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7723   -0.4324    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0993    1.4998    2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2647    0.7903    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1232    2.6609   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6218    3.3380    1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6980    2.0195    1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7266    2.7841   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0123    0.8141   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8696   -0.3492   -1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512    1.3854   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334    0.0560   -1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.8816    0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385    2.1956   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982    1.8022   -0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580    1.3243   -2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926    0.1019    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949    0.4761    1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413   -1.2064    1.8914 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
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 13  1  0
 33 16  1  0
 29 17  1  0
 27 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 34 77  1  0
 34 78  1  0
 34 79  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -6.652  -4.560   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.652  -3.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.318  -2.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.984  -3.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.651  -2.250   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.651  -0.710   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -1.317  -3.020   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.317  -4.560   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.017  -2.250   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.350  -3.020   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.684  -2.250   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.350  -4.560   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -7.986  -2.250   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.146  -0.719   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.653  -0.399   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.423  -1.732   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.392  -2.877   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.868  -4.341   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -11.375  -4.661   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.405  -3.517   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.929  -2.052   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.960  -0.908   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.466  -1.228   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -14.942  -2.693   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.911  -3.837   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -14.387  -5.302   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -15.894  -5.622   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -16.924  -4.478   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -16.448  -3.013   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -18.430  -4.798   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -12.881  -4.982   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -12.484   0.557   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -8.838  -5.486   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -8.248  -3.907   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    2   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   13   18   34                                             
CONECT   18   17   19   33                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   16   22                                                  
CONECT   22   21   23   32                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   20   26   31                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28                                                            
CONECT   31   25                                                            
CONECT   32   22                                                            
CONECT   33   18                                                            
CONECT   34   17                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0259600
HETATM    1  C1  UNL     1       2.778  -1.485   1.311  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.678  -0.765  -0.025  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.163   0.643   0.050  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.577   0.827   0.460  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.596   0.230  -0.413  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.252  -0.277  -1.503  1.00  0.00           O  
HETATM    7  N1  UNL     1       6.980   0.196  -0.086  1.00  0.00           N  
HETATM    8  C6  UNL     1       7.484   0.763   1.165  1.00  0.00           C  
HETATM    9  C7  UNL     1       7.969  -0.394  -0.965  1.00  0.00           C  
HETATM   10  C8  UNL     1       8.454   0.681  -1.868  1.00  0.00           C  
HETATM   11  O2  UNL     1       8.021   1.851  -1.799  1.00  0.00           O  
HETATM   12  O3  UNL     1       9.415   0.384  -2.819  1.00  0.00           O  
HETATM   13  C9  UNL     1       1.338  -0.916  -0.663  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.103  -2.402  -0.878  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.316  -2.636  -0.331  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.922  -1.312  -0.553  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.218  -1.010   0.081  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.216  -2.077  -0.311  1.00  0.00           C  
HETATM   19  O4  UNL     1      -2.786  -3.268   0.273  1.00  0.00           O  
HETATM   20  C15 UNL     1      -4.564  -1.749   0.239  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.649  -0.337   0.781  1.00  0.00           C  
HETATM   22  C17 UNL     1      -6.098  -0.049   1.056  1.00  0.00           C  
HETATM   23  C18 UNL     1      -6.374   1.370   1.428  1.00  0.00           C  
HETATM   24  O5  UNL     1      -7.739   1.610   1.292  1.00  0.00           O  
HETATM   25  C19 UNL     1      -5.615   2.381   0.635  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.169   2.023   0.438  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.055   0.663  -0.201  1.00  0.00           C  
HETATM   28  C22 UNL     1      -4.963   0.653  -1.425  1.00  0.00           C  
HETATM   29  C23 UNL     1      -2.680   0.293  -0.593  1.00  0.00           C  
HETATM   30  C24 UNL     1      -1.671   1.389  -0.367  1.00  0.00           C  
HETATM   31  C25 UNL     1      -0.266   1.009  -0.641  1.00  0.00           C  
HETATM   32  O6  UNL     1      -0.093   0.932  -2.033  1.00  0.00           O  
HETATM   33  C26 UNL     1       0.156  -0.324  -0.057  1.00  0.00           C  
HETATM   34  C27 UNL     1       0.034  -0.256   1.409  1.00  0.00           C  
HETATM   35  H1  UNL     1       1.872  -2.049   1.571  1.00  0.00           H  
HETATM   36  H2  UNL     1       3.600  -2.263   1.307  1.00  0.00           H  
HETATM   37  H3  UNL     1       3.114  -0.770   2.103  1.00  0.00           H  
HETATM   38  H4  UNL     1       3.382  -1.295  -0.702  1.00  0.00           H  
HETATM   39  H5  UNL     1       2.540   1.304   0.682  1.00  0.00           H  
HETATM   40  H6  UNL     1       3.044   1.065  -0.992  1.00  0.00           H  
HETATM   41  H7  UNL     1       4.773   0.417   1.497  1.00  0.00           H  
HETATM   42  H8  UNL     1       4.803   1.928   0.595  1.00  0.00           H  
HETATM   43  H9  UNL     1       8.539   1.026   1.104  1.00  0.00           H  
HETATM   44  H10 UNL     1       7.379  -0.052   1.924  1.00  0.00           H  
HETATM   45  H11 UNL     1       6.822   1.587   1.504  1.00  0.00           H  
HETATM   46  H12 UNL     1       7.548  -1.252  -1.537  1.00  0.00           H  
HETATM   47  H13 UNL     1       8.821  -0.750  -0.343  1.00  0.00           H  
HETATM   48  H14 UNL     1      10.364   0.276  -2.486  1.00  0.00           H  
HETATM   49  H15 UNL     1       1.448  -0.482  -1.704  1.00  0.00           H  
HETATM   50  H16 UNL     1       1.836  -3.027  -0.339  1.00  0.00           H  
HETATM   51  H17 UNL     1       1.135  -2.700  -1.934  1.00  0.00           H  
HETATM   52  H18 UNL     1      -0.277  -2.987   0.697  1.00  0.00           H  
HETATM   53  H19 UNL     1      -0.752  -3.449  -0.949  1.00  0.00           H  
HETATM   54  H20 UNL     1      -0.999  -1.126  -1.643  1.00  0.00           H  
HETATM   55  H21 UNL     1      -2.222  -0.895   1.167  1.00  0.00           H  
HETATM   56  H22 UNL     1      -3.196  -2.167  -1.401  1.00  0.00           H  
HETATM   57  H23 UNL     1      -2.623  -3.071   1.231  1.00  0.00           H  
HETATM   58  H24 UNL     1      -4.859  -2.429   1.066  1.00  0.00           H  
HETATM   59  H25 UNL     1      -5.354  -1.893  -0.549  1.00  0.00           H  
HETATM   60  H26 UNL     1      -4.110  -0.308   1.763  1.00  0.00           H  
HETATM   61  H27 UNL     1      -6.377  -0.679   1.951  1.00  0.00           H  
HETATM   62  H28 UNL     1      -6.772  -0.432   0.241  1.00  0.00           H  
HETATM   63  H29 UNL     1      -6.099   1.500   2.497  1.00  0.00           H  
HETATM   64  H30 UNL     1      -8.265   0.790   1.149  1.00  0.00           H  
HETATM   65  H31 UNL     1      -6.123   2.661  -0.324  1.00  0.00           H  
HETATM   66  H32 UNL     1      -5.622   3.338   1.236  1.00  0.00           H  
HETATM   67  H33 UNL     1      -3.698   2.020   1.453  1.00  0.00           H  
HETATM   68  H34 UNL     1      -3.727   2.784  -0.234  1.00  0.00           H  
HETATM   69  H35 UNL     1      -6.012   0.814  -1.184  1.00  0.00           H  
HETATM   70  H36 UNL     1      -4.870  -0.349  -1.906  1.00  0.00           H  
HETATM   71  H37 UNL     1      -4.551   1.385  -2.136  1.00  0.00           H  
HETATM   72  H38 UNL     1      -2.633   0.056  -1.697  1.00  0.00           H  
HETATM   73  H39 UNL     1      -1.841   1.882   0.619  1.00  0.00           H  
HETATM   74  H40 UNL     1      -1.939   2.196  -1.115  1.00  0.00           H  
HETATM   75  H41 UNL     1       0.398   1.802  -0.279  1.00  0.00           H  
HETATM   76  H42 UNL     1      -0.858   1.324  -2.507  1.00  0.00           H  
HETATM   77  H43 UNL     1       0.893   0.102   1.970  1.00  0.00           H  
HETATM   78  H44 UNL     1      -0.795   0.476   1.653  1.00  0.00           H  
HETATM   79  H45 UNL     1      -0.341  -1.206   1.891  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   13   38
CONECT    3    4   39   40
CONECT    4    5   41   42
CONECT    5    6    6    7
CONECT    7    8    9
CONECT    8   43   44   45
CONECT    9   10   46   47
CONECT   10   11   11   12
CONECT   12   48
CONECT   13   14   33   49
CONECT   14   15   50   51
CONECT   15   16   52   53
CONECT   16   17   33   54
CONECT   17   18   29   55
CONECT   18   19   20   56
CONECT   19   57
CONECT   20   21   58   59
CONECT   21   22   27   60
CONECT   22   23   61   62
CONECT   23   24   25   63
CONECT   24   64
CONECT   25   26   65   66
CONECT   26   27   67   68
CONECT   27   28   29
CONECT   28   69   70   71
CONECT   29   30   72
CONECT   30   31   73   74
CONECT   31   32   33   75
CONECT   32   76
CONECT   33   34
CONECT   34   77   78   79
END

HMDB0259600
     RDKit          3D
Cholylsarcosine
 79 82  0  0  0  0  0  0  0  0999 V2000
    2.7780   -1.4846    1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6784   -0.7654   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632    0.6433    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    0.8274    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5961    0.2304   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2523   -0.2769   -1.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9801    0.1965   -0.0857 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4843    0.7629    1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9685   -0.3944   -0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4539    0.6812   -1.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0215    1.8506   -1.7986 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4150    0.3843   -2.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381   -0.9162   -0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030   -2.4016   -0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162   -2.6361   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9217   -1.3122   -0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177   -1.0099    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156   -2.0769   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857   -3.2679    0.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5637   -1.7492    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6488   -0.3372    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0985   -0.0487    1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3738    1.3702    1.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7393    1.6097    1.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6155    2.3808    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689    2.0231    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0553    0.6630   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9631    0.6535   -1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    0.2932   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712    1.3891   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2665    1.0091   -0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929    0.9323   -2.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558   -0.3242   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345   -0.2559    1.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722   -2.0494    1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004   -2.2626    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137   -0.7698    2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825   -1.2952   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    1.3036    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440    1.0652   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728    0.4170    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026    1.9279    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5391    1.0261    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3789   -0.0524    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8222    1.5865    1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5481   -1.2521   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8213   -0.7497   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3644    0.2756   -2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480   -0.4820   -1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359   -3.0273   -0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349   -2.6998   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771   -2.9870    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   -3.4489   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992   -1.1259   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2221   -0.8947    1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1962   -2.1666   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6234   -3.0706    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8586   -2.4286    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3543   -1.8931   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1100   -0.3079    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3773   -0.6793    1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7723   -0.4324    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0993    1.4998    2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2647    0.7903    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1232    2.6609   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6218    3.3380    1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6980    2.0195    1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7266    2.7841   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0123    0.8141   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8696   -0.3492   -1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512    1.3854   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334    0.0560   -1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.8816    0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385    2.1956   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982    1.8022   -0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580    1.3243   -2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926    0.1019    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949    0.4761    1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413   -1.2064    1.8914 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
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 13  1  0
 33 16  1  0
 29 17  1  0
 27 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 34 77  1  0
 34 78  1  0
 34 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(N-Methyl-4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl}pentanamido)acetate	Generator

Chemical Formula

C₂₇H₄₅NO₆

Average Molecular Weight

479.658

Monoisotopic Molecular Weight

479.324688173

IUPAC Name

2-(N-methyl-4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)acetic acid

Traditional Name

(N-methyl-4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)acetic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(=O)N(C)CC(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

InChI Identifier

InChI=1S/C27H45NO6/c1-15(5-8-23(32)28(4)14-24(33)34)18-6-7-19-25-20(13-22(31)27(18,19)3)26(2)10-9-17(29)11-16(26)12-21(25)30/h15-22,25,29-31H,5-14H2,1-4H3,(H,33,34)

InChI Key

DRRMEMPJCIGHMB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Glycinated bile acids and derivatives

Alternative Parents

Substituents

Glycinated bile acid
Trihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
3-hydroxysteroid
12-hydroxysteroid
7-hydroxysteroid
Hydroxysteroid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
N-acyl-amine
Cyclic alcohol
Tertiary carboxylic acid amide
Secondary alcohol
Carboxamide group
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
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	2.02	ALOGPS
logP	1.6	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.84	ChemAxon
pKa (Strongest Basic)	-0.12	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	118.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	128.49 m³·mol⁻¹	ChemAxon
Polarizability	54.79 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	239.491	30932474
DeepCCS	[M+Na]+	214.72	30932474
AllCCS	[M+H]+	217.4	32859911
AllCCS	[M+H-H2O]+	215.8	32859911
AllCCS	[M+NH4]+	218.8	32859911
AllCCS	[M+Na]+	219.2	32859911
AllCCS	[M-H]-	210.5	32859911
AllCCS	[M+Na-2H]-	212.8	32859911
AllCCS	[M+HCOO]-	215.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cholylsarcosine	CC(CCC(=O)N(C)CC(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	3376.9	Standard polar	33892256
Cholylsarcosine	CC(CCC(=O)N(C)CC(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	2948.3	Standard non polar	33892256
Cholylsarcosine	CC(CCC(=O)N(C)CC(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	4213.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylsarcosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01q9-1222900000-e0d869eebf93e1cef676	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylsarcosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylsarcosine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylsarcosine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylsarcosine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylsarcosine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylsarcosine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylsarcosine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylsarcosine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylsarcosine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylsarcosine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylsarcosine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylsarcosine GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylsarcosine GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylsarcosine GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylsarcosine GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylsarcosine GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylsarcosine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylsarcosine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylsarcosine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylsarcosine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylsarcosine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylsarcosine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylsarcosine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylsarcosine GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73046261

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 Cholylsarcosine (HMDB0259600)

MOL for HMDB0259600 (Cholylsarcosine)

3D MOL for HMDB0259600 (Cholylsarcosine)

3D SDF for HMDB0259600 (Cholylsarcosine)

3D-SDF for HMDB0259600 (Cholylsarcosine)

PDB for HMDB0259600 (Cholylsarcosine)

3D PDB for HMDB0259600 (Cholylsarcosine)

SMILES for HMDB0259600 (Cholylsarcosine)

INCHI for HMDB0259600 (Cholylsarcosine)

Structure for HMDB0259600 (Cholylsarcosine)

3D Structure for HMDB0259600 (Cholylsarcosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra