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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-08-30 22:38:10 UTC

Update Date

2022-11-15 17:47:03 UTC

HMDB ID

HMDB0242436

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Deoxycholylcitrulline

Description

Deoxycholylcitrulline belongs to a class of molecules known as bile acid-amino acid conjugates. These are bile acid conjugates that consist of a primary bile acid such as cholic acid, doxycholic acid and chenodeoxycholic acid, conjugated to an amino acid. Deoxycholylcitrulline consists of the bile acid deoxycholic acid conjugated to the amino acid Citrulline conjugated at the C24 acyl site.Bile acids play an important role in regulating various physiological systems, such as fat digestion, cholesterol metabolism, vitamin absorption, liver function, and enterohepatic circulation through their combined signaling, detergent, and antimicrobial mechanisms (PMID: 34127070 ). Bile acids also act as detergents in the gut and support the absorption of fats through the intestinal membrane. These same properties allow for the disruption of bacterial membranes, thereby allowing them to serve a bacteriocidal or bacteriostatic function. In humans (and other mammals) bile acids are normally conjugated with the amino acids glycine and taurine by the liver. This conjugation catalyzed by two liver enzymes, bile acid CoA ligase (BAL) and bile acid CoA: amino acid N-acyltransferase (BAT). Glycine and taurine bound BAs are also referred to as bile salts due to their decreased pKa and complete ionization resulting in these compounds being present as anions in vivo. Unlike glycine and taurine-conjugated bile acids, these recently discovered bile acids, such as Deoxycholylcitrulline, are produced by the gut microbiota, making them secondary bile acids (PMID: 32103176 ) or microbially conjugated bile acids (MCBAs) (PMID: 34127070 ). Evidence suggests that these bile acid-amino acid conjugates are produced by microbes belonging to Clostridia species (PMID: 32103176 ). These unusual bile acid-amino acid conjugates are found in higher frequency in patients with inflammatory bowel disease (IBD), cystic fibrosis (CF) and in infants (PMID: 32103176 ). Deoxycholylcitrulline appears to act as an agonist for the farnesoid X receptor (FXR) and it can also lead to reduced expression of bile acid synthesis genes (PMID: 32103176 ). It currently appears that microbially conjugated bile acids (MCBAs) or amino acid-bile acid conjugates are only conjugated to cholic acid, deoxycholic acid and chenodeoxycholic acid (PMID: 34127070 ). It has been estimated that if microbial conjugation of bile acids is very promiscuous and occurs for all potential oxidized, epimerized, and dehydroxylated states of each hydroxyl group present on cholic acid (C3, C7, C12) in addition to ring orientation, the total number of potential human bile acid conjugates could be over 2800 (PMID: 34127070 ).

Structure

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


  Mrv1652308302122372D          

 39 42  0  0  0  0            999 V2000
   11.0730   -3.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7874   -3.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7874   -4.6508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5019   -3.4133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2164   -3.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9309   -3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6453   -3.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3598   -3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0743   -3.8258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7887   -3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7887   -2.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5032   -3.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2177   -3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9322   -3.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9322   -4.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6466   -3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7329   -2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5398   -2.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9523   -3.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7593   -3.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3113   -2.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1183   -2.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3732   -3.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1802   -3.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4352   -4.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2421   -4.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8831   -5.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0762   -5.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8212   -4.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0142   -4.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4622   -4.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6552   -4.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1032   -5.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4003   -3.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7872   -4.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3598   -2.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0743   -2.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6453   -2.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
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 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 20 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 16 35  1  0  0  0  0
 19 35  1  0  0  0  0
 35 36  1  0  0  0  0
  8 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
M  END

HMDB0242436
     RDKit          3D
Deoxycholylcitrulline
 90 93  0  0  0  0  0  0  0  0999 V2000
    1.8927   -2.8301   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -1.7047    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -0.4221    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2359   -0.4000    0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3499   -1.1437    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3866   -1.4642   -1.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599   -1.5323    0.9311 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5758   -2.2449    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3366   -1.6333   -0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9889   -0.3198   -0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0209    0.7560   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7017    2.0465    0.0705 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9298    3.1851    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5672    4.4282    0.5714 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6890    3.0950    0.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3332   -3.6873    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228   -4.1801    0.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3492   -4.4639   -0.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531   -1.6456   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9320   -3.0068   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934   -2.6188   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029   -1.4286    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7303   -0.6568    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7967   -1.1543    1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1142   -0.5979    0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0496    0.8961    0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3875    1.4991    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3433    2.9990    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2015    3.3245    1.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2225    3.5334   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765    2.9556    0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437    1.4583   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677    1.3541   -1.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476    0.8201    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437    1.4494   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574    0.4480   -0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683   -0.0847   -2.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950   -0.6755    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107   -0.0606    1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -3.7992   -0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788   -3.0342    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -2.6443   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162   -1.9918    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2804    0.4687    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657   -0.7216    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3511   -2.2617    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793   -1.4884   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6672   -5.3420    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421   -1.5206   -1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -3.7734   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3974   -2.3404   -1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740   -3.4434   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751   -1.8421    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144   -0.9603   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4933   -0.7544    2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8183   -2.2568    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8559   -0.8899    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8798    2.3088   -2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9390    2.1936    0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7997    2.0444   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012    0.9487   -1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6892    1.0481    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085   -0.5853    2.0062 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
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 37 87  1  0
 39 88  1  0
 39 89  1  0
 39 90  1  0
M  END


  Mrv1652308302122372D          

 39 42  0  0  0  0            999 V2000
   11.0730   -3.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7874   -3.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7874   -4.6508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5019   -3.4133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2164   -3.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9309   -3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6453   -3.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3598   -3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0743   -3.8258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7887   -3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7887   -2.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5032   -3.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2177   -3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9322   -3.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9322   -4.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6466   -3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7329   -2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5398   -2.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9523   -3.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7593   -3.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3113   -2.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1183   -2.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3732   -3.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1802   -3.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4352   -4.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2421   -4.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8831   -5.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0762   -5.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8212   -4.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2692   -4.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0142   -4.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4622   -4.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6552   -4.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1032   -5.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4003   -3.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7872   -4.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3598   -2.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0743   -2.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6453   -2.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 16 35  1  0  0  0  0
 19 35  1  0  0  0  0
 35 36  1  0  0  0  0
  8 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242436

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(=O)NC(CCCNC(N)=O)C(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H51N3O6/c1-17(6-11-26(36)33-24(27(37)38)5-4-14-32-28(31)39)21-9-10-22-20-8-7-18-15-19(34)12-13-29(18,2)23(20)16-25(35)30(21,22)3/h17-25,34-35H,4-16H2,1-3H3,(H,33,36)(H,37,38)(H3,31,32,39)

> <INCHI_KEY>
AWEROTVTOHXZSU-UHFFFAOYSA-N

> <FORMULA>
C30H51N3O6

> <MOLECULAR_WEIGHT>
549.753

> <EXACT_MASS>
549.377786374

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
62.96920885032589

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(carbamoylamino)-2-(4-{5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)pentanoic acid

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.163571972333332

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.315351827979889

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8115777321075073

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2845373264238441

> <JCHEM_POLAR_SURFACE_AREA>
161.98

> <JCHEM_REFRACTIVITY>
147.32590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(carbamoylamino)-2-(4-{5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242436
     RDKit          3D
Deoxycholylcitrulline
 90 93  0  0  0  0  0  0  0  0999 V2000
    1.8927   -2.8301   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -1.7047    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -0.4221    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2359   -0.4000    0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3499   -1.1437    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3866   -1.4642   -1.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599   -1.5323    0.9311 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5758   -2.2449    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3366   -1.6333   -0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9889   -0.3198   -0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0209    0.7560   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7017    2.0465    0.0705 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9298    3.1851    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5672    4.4282    0.5714 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6890    3.0950    0.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3332   -3.6873    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228   -4.1801    0.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3492   -4.4639   -0.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531   -1.6456   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9320   -3.0068   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934   -2.6188   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029   -1.4286    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7303   -0.6568    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7967   -1.1543    1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1142   -0.5979    0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0496    0.8961    0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3875    1.4991    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3433    2.9990    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2015    3.3245    1.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2225    3.5334   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765    2.9556    0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437    1.4583   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677    1.3541   -1.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476    0.8201    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437    1.4494   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574    0.4480   -0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683   -0.0847   -2.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950   -0.6755    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107   -0.0606    1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -3.7992   -0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788   -3.0342    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -2.6443   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162   -1.9918    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705   -0.1741   -1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804    0.4687    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657   -0.7216    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424    0.7030    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3874   -1.2634    1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3511   -2.2617    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793   -1.4884   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1700   -2.3558   -0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5996   -0.0803   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7535   -0.4560    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890    0.8657   -0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4961    0.5135    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175    2.1004   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0620    4.8806   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5528    4.9078    1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6672   -5.3420    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421   -1.5206   -1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -3.7734   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953   -3.2839    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3974   -2.3404   -1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740   -3.4434   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751   -1.8421    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144   -0.9603   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4933   -0.7544    2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8183   -2.2568    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8559   -0.8899    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3964   -1.0102   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7984    1.2007    1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7851    1.2110   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0969    1.1081    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2831    3.4021    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8357    4.2285    1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2249    4.6480   -0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4518    3.2818   -1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800    3.4661   -0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8280    3.1233    1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2175    1.1683   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798    2.3088   -2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5651    0.5643   -2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943    1.0459    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390    2.1936    0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7997    2.0444   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012    0.9487   -1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1091    0.7215   -2.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034   -0.1718    2.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892    1.0481    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085   -0.5853    2.0062 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  8 16  1  0
 16 17  2  0
 16 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 19  1  0
 38 22  1  0
 34 23  1  0
 32 26  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 14 57  1  0
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 18 59  1  0
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 22 65  1  0
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 29 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
 36 86  1  0
 37 87  1  0
 39 88  1  0
 39 89  1  0
 39 90  1  0
M  END

HEADER    PROTEIN                                 30-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-AUG-21         0                                  
HETATM    1  O   UNK     0      20.670  -6.372   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      22.003  -7.142   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      22.003  -8.682   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      23.337  -6.372   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      24.671  -7.142   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.004  -6.372   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.338  -7.142   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.672  -6.372   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      30.005  -7.142   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      31.339  -6.372   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      31.339  -4.832   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      32.673  -7.142   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.006  -6.372   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      35.340  -7.142   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.340  -8.682   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.674  -6.372   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.835  -4.840   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.341  -4.520   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.111  -5.854   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      40.617  -6.174   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      41.648  -5.029   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      43.154  -5.349   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      43.630  -6.814   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      45.136  -7.134   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      45.612  -8.599   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      47.119  -8.919   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      44.582  -9.743   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      43.075  -9.423   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      42.600  -7.958   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      41.569  -9.103   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      41.093  -7.638   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      40.063  -8.783   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      38.556  -8.463   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      37.526  -9.607   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      38.081  -6.998   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      36.936  -8.028   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      28.672  -4.832   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      30.005  -4.062   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      27.338  -4.062   0.000  0.00  0.00           O+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                                                       
CONECT    8    7    9   37                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   35                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   35                                                  
CONECT   20   19   21   31                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   23   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   20   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   16   19   36                                             
CONECT   36   35                                                            
CONECT   37    8   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0242436
HETATM    1  C1  UNL     1       1.893  -2.830  -0.537  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.144  -1.705   0.139  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.897  -0.422   0.017  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.236  -0.400   0.625  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.350  -1.144   0.069  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.387  -1.464  -1.141  1.00  0.00           O  
HETATM    7  N1  UNL     1       5.460  -1.532   0.931  1.00  0.00           N  
HETATM    8  C6  UNL     1       6.576  -2.245   0.429  1.00  0.00           C  
HETATM    9  C7  UNL     1       7.337  -1.633  -0.698  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.989  -0.320  -0.457  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.021   0.756  -0.129  1.00  0.00           C  
HETATM   12  N2  UNL     1       7.702   2.047   0.070  1.00  0.00           N  
HETATM   13  C10 UNL     1       6.930   3.185   0.378  1.00  0.00           C  
HETATM   14  N3  UNL     1       7.567   4.428   0.571  1.00  0.00           N  
HETATM   15  O2  UNL     1       5.689   3.095   0.480  1.00  0.00           O  
HETATM   16  C11 UNL     1       6.333  -3.687   0.184  1.00  0.00           C  
HETATM   17  O3  UNL     1       5.223  -4.180   0.427  1.00  0.00           O  
HETATM   18  O4  UNL     1       7.349  -4.464  -0.313  1.00  0.00           O  
HETATM   19  C12 UNL     1      -0.253  -1.646  -0.439  1.00  0.00           C  
HETATM   20  C13 UNL     1      -0.932  -3.007  -0.206  1.00  0.00           C  
HETATM   21  C14 UNL     1      -2.393  -2.619  -0.499  1.00  0.00           C  
HETATM   22  C15 UNL     1      -2.503  -1.429   0.423  1.00  0.00           C  
HETATM   23  C16 UNL     1      -3.730  -0.657   0.134  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.797  -1.154   1.124  1.00  0.00           C  
HETATM   25  C18 UNL     1      -6.114  -0.598   0.683  1.00  0.00           C  
HETATM   26  C19 UNL     1      -6.050   0.896   0.697  1.00  0.00           C  
HETATM   27  C20 UNL     1      -7.388   1.499   0.394  1.00  0.00           C  
HETATM   28  C21 UNL     1      -7.343   2.999   0.578  1.00  0.00           C  
HETATM   29  O5  UNL     1      -7.202   3.324   1.913  1.00  0.00           O  
HETATM   30  C22 UNL     1      -6.223   3.533  -0.273  1.00  0.00           C  
HETATM   31  C23 UNL     1      -4.877   2.956   0.177  1.00  0.00           C  
HETATM   32  C24 UNL     1      -4.944   1.458  -0.152  1.00  0.00           C  
HETATM   33  C25 UNL     1      -5.168   1.354  -1.626  1.00  0.00           C  
HETATM   34  C26 UNL     1      -3.648   0.820   0.319  1.00  0.00           C  
HETATM   35  C27 UNL     1      -2.444   1.449  -0.334  1.00  0.00           C  
HETATM   36  C28 UNL     1      -1.457   0.448  -0.833  1.00  0.00           C  
HETATM   37  O6  UNL     1      -1.868  -0.085  -2.071  1.00  0.00           O  
HETATM   38  C29 UNL     1      -1.195  -0.676   0.160  1.00  0.00           C  
HETATM   39  C30 UNL     1      -0.811  -0.061   1.473  1.00  0.00           C  
HETATM   40  H1  UNL     1       1.305  -3.799  -0.441  1.00  0.00           H  
HETATM   41  H2  UNL     1       2.779  -3.034   0.090  1.00  0.00           H  
HETATM   42  H3  UNL     1       2.122  -2.644  -1.587  1.00  0.00           H  
HETATM   43  H4  UNL     1       1.116  -1.992   1.221  1.00  0.00           H  
HETATM   44  H5  UNL     1       1.970  -0.174  -1.117  1.00  0.00           H  
HETATM   45  H6  UNL     1       1.280   0.469   0.355  1.00  0.00           H  
HETATM   46  H7  UNL     1       3.166  -0.722   1.723  1.00  0.00           H  
HETATM   47  H8  UNL     1       3.542   0.703   0.747  1.00  0.00           H  
HETATM   48  H9  UNL     1       5.387  -1.263   1.935  1.00  0.00           H  
HETATM   49  H10 UNL     1       7.351  -2.262   1.294  1.00  0.00           H  
HETATM   50  H11 UNL     1       6.679  -1.488  -1.613  1.00  0.00           H  
HETATM   51  H12 UNL     1       8.170  -2.356  -0.980  1.00  0.00           H  
HETATM   52  H13 UNL     1       8.600  -0.080  -1.380  1.00  0.00           H  
HETATM   53  H14 UNL     1       8.754  -0.456   0.375  1.00  0.00           H  
HETATM   54  H15 UNL     1       6.289   0.866  -0.947  1.00  0.00           H  
HETATM   55  H16 UNL     1       6.496   0.513   0.819  1.00  0.00           H  
HETATM   56  H17 UNL     1       8.717   2.100  -0.014  1.00  0.00           H  
HETATM   57  H18 UNL     1       8.062   4.881  -0.217  1.00  0.00           H  
HETATM   58  H19 UNL     1       7.553   4.908   1.491  1.00  0.00           H  
HETATM   59  H20 UNL     1       7.667  -5.342   0.058  1.00  0.00           H  
HETATM   60  H21 UNL     1      -0.242  -1.521  -1.535  1.00  0.00           H  
HETATM   61  H22 UNL     1      -0.597  -3.773  -0.926  1.00  0.00           H  
HETATM   62  H23 UNL     1      -0.895  -3.284   0.847  1.00  0.00           H  
HETATM   63  H24 UNL     1      -2.397  -2.340  -1.575  1.00  0.00           H  
HETATM   64  H25 UNL     1      -3.074  -3.443  -0.272  1.00  0.00           H  
HETATM   65  H26 UNL     1      -2.475  -1.842   1.465  1.00  0.00           H  
HETATM   66  H27 UNL     1      -4.114  -0.960  -0.864  1.00  0.00           H  
HETATM   67  H28 UNL     1      -4.493  -0.754   2.104  1.00  0.00           H  
HETATM   68  H29 UNL     1      -4.818  -2.257   1.173  1.00  0.00           H  
HETATM   69  H30 UNL     1      -6.856  -0.890   1.482  1.00  0.00           H  
HETATM   70  H31 UNL     1      -6.396  -1.010  -0.297  1.00  0.00           H  
HETATM   71  H32 UNL     1      -5.798   1.201   1.754  1.00  0.00           H  
HETATM   72  H33 UNL     1      -7.785   1.211  -0.595  1.00  0.00           H  
HETATM   73  H34 UNL     1      -8.097   1.108   1.149  1.00  0.00           H  
HETATM   74  H35 UNL     1      -8.283   3.402   0.187  1.00  0.00           H  
HETATM   75  H36 UNL     1      -6.836   4.229   1.995  1.00  0.00           H  
HETATM   76  H37 UNL     1      -6.225   4.648  -0.207  1.00  0.00           H  
HETATM   77  H38 UNL     1      -6.452   3.282  -1.316  1.00  0.00           H  
HETATM   78  H39 UNL     1      -4.080   3.466  -0.358  1.00  0.00           H  
HETATM   79  H40 UNL     1      -4.828   3.123   1.273  1.00  0.00           H  
HETATM   80  H41 UNL     1      -6.217   1.168  -1.918  1.00  0.00           H  
HETATM   81  H42 UNL     1      -4.880   2.309  -2.159  1.00  0.00           H  
HETATM   82  H43 UNL     1      -4.565   0.564  -2.129  1.00  0.00           H  
HETATM   83  H44 UNL     1      -3.594   1.046   1.406  1.00  0.00           H  
HETATM   84  H45 UNL     1      -1.939   2.194   0.316  1.00  0.00           H  
HETATM   85  H46 UNL     1      -2.800   2.044  -1.220  1.00  0.00           H  
HETATM   86  H47 UNL     1      -0.501   0.949  -1.038  1.00  0.00           H  
HETATM   87  H48 UNL     1      -2.109   0.722  -2.622  1.00  0.00           H  
HETATM   88  H49 UNL     1      -1.703  -0.172   2.177  1.00  0.00           H  
HETATM   89  H50 UNL     1      -0.689   1.048   1.428  1.00  0.00           H  
HETATM   90  H51 UNL     1      -0.008  -0.585   2.006  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3   19   43
CONECT    3    4   44   45
CONECT    4    5   46   47
CONECT    5    6    6    7
CONECT    7    8   48
CONECT    8    9   16   49
CONECT    9   10   50   51
CONECT   10   11   52   53
CONECT   11   12   54   55
CONECT   12   13   56
CONECT   13   14   15   15
CONECT   14   57   58
CONECT   16   17   17   18
CONECT   18   59
CONECT   19   20   38   60
CONECT   20   21   61   62
CONECT   21   22   63   64
CONECT   22   23   38   65
CONECT   23   24   34   66
CONECT   24   25   67   68
CONECT   25   26   69   70
CONECT   26   27   32   71
CONECT   27   28   72   73
CONECT   28   29   30   74
CONECT   29   75
CONECT   30   31   76   77
CONECT   31   32   78   79
CONECT   32   33   34
CONECT   33   80   81   82
CONECT   34   35   83
CONECT   35   36   84   85
CONECT   36   37   38   86
CONECT   37   87
CONECT   38   39
CONECT   39   88   89   90
END

HMDB0242436
     RDKit          3D
Deoxycholylcitrulline
 90 93  0  0  0  0  0  0  0  0999 V2000
    1.8927   -2.8301   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -1.7047    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -0.4221    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2359   -0.4000    0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3499   -1.1437    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3866   -1.4642   -1.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599   -1.5323    0.9311 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5758   -2.2449    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3366   -1.6333   -0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9889   -0.3198   -0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0209    0.7560   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7017    2.0465    0.0705 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9298    3.1851    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5672    4.4282    0.5714 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6890    3.0950    0.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3332   -3.6873    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228   -4.1801    0.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3492   -4.4639   -0.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531   -1.6456   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9320   -3.0068   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934   -2.6188   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029   -1.4286    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7303   -0.6568    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7967   -1.1543    1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1142   -0.5979    0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0496    0.8961    0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3875    1.4991    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3433    2.9990    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2015    3.3245    1.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2225    3.5334   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765    2.9556    0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437    1.4583   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677    1.3541   -1.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476    0.8201    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437    1.4494   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574    0.4480   -0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683   -0.0847   -2.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950   -0.6755    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107   -0.0606    1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -3.7992   -0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788   -3.0342    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -2.6443   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162   -1.9918    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705   -0.1741   -1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804    0.4687    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657   -0.7216    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424    0.7030    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3874   -1.2634    1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3511   -2.2617    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793   -1.4884   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1700   -2.3558   -0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5996   -0.0803   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7535   -0.4560    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890    0.8657   -0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4961    0.5135    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175    2.1004   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0620    4.8806   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5528    4.9078    1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6672   -5.3420    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421   -1.5206   -1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -3.7734   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953   -3.2839    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3974   -2.3404   -1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740   -3.4434   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751   -1.8421    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144   -0.9603   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4933   -0.7544    2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8183   -2.2568    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8559   -0.8899    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3964   -1.0102   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7984    1.2007    1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7851    1.2110   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0969    1.1081    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2831    3.4021    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8357    4.2285    1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2249    4.6480   -0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4518    3.2818   -1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800    3.4661   -0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8280    3.1233    1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2175    1.1683   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798    2.3088   -2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5651    0.5643   -2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943    1.0459    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390    2.1936    0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7997    2.0444   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012    0.9487   -1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1091    0.7215   -2.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034   -0.1718    2.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892    1.0481    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085   -0.5853    2.0062 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  8 16  1  0
 16 17  2  0
 16 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
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 36 37  1  0
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 38 39  1  0
 38 19  1  0
 38 22  1  0
 34 23  1  0
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  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
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 31 78  1  0
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 33 80  1  0
 33 81  1  0
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 35 85  1  0
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 37 87  1  0
 39 88  1  0
 39 89  1  0
 39 90  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(4-{5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl}-1-hydroxypentylidene)amino]-5-[(C-hydroxycarbonimidoyl)amino]pentanoate	HMDB

Chemical Formula

C₃₀H₅₁N₃O₆

Average Molecular Weight

549.753

Monoisotopic Molecular Weight

549.377786374

IUPAC Name

5-(carbamoylamino)-2-(4-{5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)pentanoic acid

Traditional Name

5-(carbamoylamino)-2-(4-{5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)pentanoic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(=O)NC(CCCNC(N)=O)C(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C

InChI Identifier

InChI=1S/C30H51N3O6/c1-17(6-11-26(36)33-24(27(37)38)5-4-14-32-28(31)39)21-9-10-22-20-8-7-18-15-19(34)12-13-29(18,2)23(20)16-25(35)30(21,22)3/h17-25,34-35H,4-16H2,1-3H3,(H,33,36)(H,37,38)(H3,31,32,39)

InChI Key

AWEROTVTOHXZSU-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Not Available

Not Available

Not Available

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	2.15	ALOGPS
logP	2.16	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.81	ChemAxon
pKa (Strongest Basic)	-0.28	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	161.98 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	147.33 m³·mol⁻¹	ChemAxon
Polarizability	62.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	252.226	30932474
DeepCCS	[M+Na]+	227.792	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Deoxycholylcitrulline	CC(CCC(=O)NC(CCCNC(N)=O)C(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	3651.9	Standard polar	33892256
Deoxycholylcitrulline	CC(CCC(=O)NC(CCCNC(N)=O)C(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	3150.9	Standard non polar	33892256
Deoxycholylcitrulline	CC(CCC(=O)NC(CCCNC(N)=O)C(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	5052.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Deoxycholylcitrulline,4TMS,isomer #1	CC(CCC(=O)NC(CCCNC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4622.8	Semi standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #1	CC(CCC(=O)NC(CCCNC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4303.5	Standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #1	CC(CCC(=O)NC(CCCNC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	5298.4	Standard polar	33892256
Deoxycholylcitrulline,4TMS,isomer #10	CC(CCC(=O)NC(CCCNC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4724.7	Semi standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #10	CC(CCC(=O)NC(CCCNC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4470.4	Standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #10	CC(CCC(=O)NC(CCCNC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	5332.4	Standard polar	33892256
Deoxycholylcitrulline,4TMS,isomer #11	CC(CCC(=O)N(C(CCCN(C(N)=O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4614.4	Semi standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #11	CC(CCC(=O)N(C(CCCN(C(N)=O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4446.1	Standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #11	CC(CCC(=O)N(C(CCCN(C(N)=O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	5671.7	Standard polar	33892256
Deoxycholylcitrulline,4TMS,isomer #12	CC(CCC(=O)N(C(CCCN(C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	4729.3	Semi standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #12	CC(CCC(=O)N(C(CCCN(C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	4557.5	Standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #12	CC(CCC(=O)N(C(CCCN(C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	5495.6	Standard polar	33892256
Deoxycholylcitrulline,4TMS,isomer #13	CC(CCC(=O)N(C(CCCNC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	4821.2	Semi standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #13	CC(CCC(=O)N(C(CCCNC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	4577.2	Standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #13	CC(CCC(=O)N(C(CCCNC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	5524.5	Standard polar	33892256
Deoxycholylcitrulline,4TMS,isomer #14	CC(CCC(=O)NC(CCCN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	4862.4	Semi standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #14	CC(CCC(=O)NC(CCCN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	4680.8	Standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #14	CC(CCC(=O)NC(CCCN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	5393.1	Standard polar	33892256
Deoxycholylcitrulline,4TMS,isomer #15	CC(CCC(=O)N(C(CCCNC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4660.6	Semi standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #15	CC(CCC(=O)N(C(CCCNC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4316.0	Standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #15	CC(CCC(=O)N(C(CCCNC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	5382.9	Standard polar	33892256
Deoxycholylcitrulline,4TMS,isomer #16	CC(CCC(=O)NC(CCCN(C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4645.3	Semi standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #16	CC(CCC(=O)NC(CCCN(C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4377.3	Standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #16	CC(CCC(=O)NC(CCCN(C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	5339.3	Standard polar	33892256
Deoxycholylcitrulline,4TMS,isomer #17	CC(CCC(=O)NC(CCCNC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4760.2	Semi standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #17	CC(CCC(=O)NC(CCCNC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4399.7	Standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #17	CC(CCC(=O)NC(CCCNC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	5363.1	Standard polar	33892256
Deoxycholylcitrulline,4TMS,isomer #18	CC(CCC(=O)N(C(CCCN(C(N)=O)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4582.3	Semi standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #18	CC(CCC(=O)N(C(CCCN(C(N)=O)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4342.3	Standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #18	CC(CCC(=O)N(C(CCCN(C(N)=O)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	5655.3	Standard polar	33892256
Deoxycholylcitrulline,4TMS,isomer #19	CC(CCC(=O)N(C(CCCN(C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4739.0	Semi standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #19	CC(CCC(=O)N(C(CCCN(C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4490.4	Standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #19	CC(CCC(=O)N(C(CCCN(C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	5510.0	Standard polar	33892256
Deoxycholylcitrulline,4TMS,isomer #2	CC(CCC(=O)N(C(CCCNC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4537.7	Semi standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #2	CC(CCC(=O)N(C(CCCNC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4311.0	Standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #2	CC(CCC(=O)N(C(CCCNC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	5639.5	Standard polar	33892256
Deoxycholylcitrulline,4TMS,isomer #20	CC(CCC(=O)N(C(CCCNC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4830.9	Semi standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #20	CC(CCC(=O)N(C(CCCNC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4505.5	Standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #20	CC(CCC(=O)N(C(CCCNC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	5538.3	Standard polar	33892256
Deoxycholylcitrulline,4TMS,isomer #21	CC(CCC(=O)NC(CCCN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4912.2	Semi standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #21	CC(CCC(=O)NC(CCCN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4590.7	Standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #21	CC(CCC(=O)NC(CCCN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	5421.6	Standard polar	33892256
Deoxycholylcitrulline,4TMS,isomer #22	CC(CCC(=O)N(C(CCCN(C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4679.4	Semi standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #22	CC(CCC(=O)N(C(CCCN(C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4472.0	Standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #22	CC(CCC(=O)N(C(CCCN(C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	5403.8	Standard polar	33892256
Deoxycholylcitrulline,4TMS,isomer #23	CC(CCC(=O)N(C(CCCNC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4764.8	Semi standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #23	CC(CCC(=O)N(C(CCCNC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4488.0	Standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #23	CC(CCC(=O)N(C(CCCNC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	5428.3	Standard polar	33892256
Deoxycholylcitrulline,4TMS,isomer #24	CC(CCC(=O)NC(CCCN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4830.6	Semi standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #24	CC(CCC(=O)NC(CCCN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4572.7	Standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #24	CC(CCC(=O)NC(CCCN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	5313.2	Standard polar	33892256
Deoxycholylcitrulline,4TMS,isomer #25	CC(CCC(=O)N(C(CCCN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	4896.0	Semi standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #25	CC(CCC(=O)N(C(CCCN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	4710.3	Standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #25	CC(CCC(=O)N(C(CCCN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	5482.4	Standard polar	33892256
Deoxycholylcitrulline,4TMS,isomer #3	CC(CCC(=O)NC(CCCN(C(N)=O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4509.0	Semi standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #3	CC(CCC(=O)NC(CCCN(C(N)=O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4329.5	Standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #3	CC(CCC(=O)NC(CCCN(C(N)=O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	5611.1	Standard polar	33892256
Deoxycholylcitrulline,4TMS,isomer #4	CC(CCC(=O)N(C(CCCNC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4711.2	Semi standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #4	CC(CCC(=O)N(C(CCCNC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4413.6	Standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #4	CC(CCC(=O)N(C(CCCNC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	5477.6	Standard polar	33892256
Deoxycholylcitrulline,4TMS,isomer #5	CC(CCC(=O)NC(CCCN(C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4689.8	Semi standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #5	CC(CCC(=O)NC(CCCN(C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4466.1	Standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #5	CC(CCC(=O)NC(CCCN(C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	5421.0	Standard polar	33892256
Deoxycholylcitrulline,4TMS,isomer #6	CC(CCC(=O)NC(CCCNC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4794.6	Semi standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #6	CC(CCC(=O)NC(CCCNC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4488.8	Standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #6	CC(CCC(=O)NC(CCCNC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	5449.7	Standard polar	33892256
Deoxycholylcitrulline,4TMS,isomer #7	CC(CCC(=O)N(C(CCCN(C(N)=O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4658.3	Semi standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #7	CC(CCC(=O)N(C(CCCN(C(N)=O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4461.6	Standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #7	CC(CCC(=O)N(C(CCCN(C(N)=O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	5781.1	Standard polar	33892256
Deoxycholylcitrulline,4TMS,isomer #8	CC(CCC(=O)N(C(CCCNC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4660.7	Semi standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #8	CC(CCC(=O)N(C(CCCNC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4394.1	Standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #8	CC(CCC(=O)N(C(CCCNC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	5365.2	Standard polar	33892256
Deoxycholylcitrulline,4TMS,isomer #9	CC(CCC(=O)NC(CCCN(C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4629.7	Semi standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #9	CC(CCC(=O)NC(CCCN(C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4445.8	Standard non polar	33892256
Deoxycholylcitrulline,4TMS,isomer #9	CC(CCC(=O)NC(CCCN(C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	5308.0	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycholylcitrulline 10V, Positive-QTOF	splash10-0ue9-0000190000-46362f8c37d029f0da13	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycholylcitrulline 20V, Positive-QTOF	splash10-03di-1413390000-46cea203a871e777fd4e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycholylcitrulline 40V, Positive-QTOF	splash10-01oy-9501000000-6fd9da5be39406f02e29	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycholylcitrulline 10V, Negative-QTOF	splash10-0002-0000090000-5d0862a34447a6012f5b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycholylcitrulline 20V, Negative-QTOF	splash10-052b-3000190000-562ecbab1fa1ed011760	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycholylcitrulline 40V, Negative-QTOF	splash10-0006-9000100000-1c5cf66f539861bf0a92	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Intestine

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

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

Not Available

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

Guzior DV, Quinn RA: Review: microbial transformations of human bile acids. Microbiome. 2021 Jun 14;9(1):140. doi: 10.1186/s40168-021-01101-1. [PubMed:34127070 ]
Quinn RA, Melnik AV, Vrbanac A, Fu T, Patras KA, Christy MP, Bodai Z, Belda-Ferre P, Tripathi A, Chung LK, Downes M, Welch RD, Quinn M, Humphrey G, Panitchpakdi M, Weldon KC, Aksenov A, da Silva R, Avila-Pacheco J, Clish C, Bae S, Mallick H, Franzosa EA, Lloyd-Price J, Bussell R, Thron T, Nelson AT, Wang M, Leszczynski E, Vargas F, Gauglitz JM, Meehan MJ, Gentry E, Arthur TD, Komor AC, Poulsen O, Boland BS, Chang JT, Sandborn WJ, Lim M, Garg N, Lumeng JC, Xavier RJ, Kazmierczak BI, Jain R, Egan M, Rhee KE, Ferguson D, Raffatellu M, Vlamakis H, Haddad GG, Siegel D, Huttenhower C, Mazmanian SK, Evans RM, Nizet V, Knight R, Dorrestein PC: Global chemical effects of the microbiome include new bile-acid conjugations. Nature. 2020 Mar;579(7797):123-129. doi: 10.1038/s41586-020-2047-9. Epub 2020 Feb 26. [PubMed:32103176 ]

Showing metabocard for Deoxycholylcitrulline (HMDB0242436)

MOL for HMDB0242436 (Deoxycholylcitrulline)

3D MOL for HMDB0242436 (Deoxycholylcitrulline)

3D SDF for HMDB0242436 (Deoxycholylcitrulline)

3D-SDF for HMDB0242436 (Deoxycholylcitrulline)

PDB for HMDB0242436 (Deoxycholylcitrulline)

3D PDB for HMDB0242436 (Deoxycholylcitrulline)

SMILES for HMDB0242436 (Deoxycholylcitrulline)

INCHI for HMDB0242436 (Deoxycholylcitrulline)

Structure for HMDB0242436 (Deoxycholylcitrulline)

3D Structure for HMDB0242436 (Deoxycholylcitrulline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra