Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Predicted

Creation Date

2021-08-30 19:56:17 UTC

Update Date

2022-11-15 17:47:03 UTC

HMDB ID

HMDB0242418

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Deoxycholylarginine

Description

Deoxycholylarginine 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. Deoxycholylarginine consists of the bile acid deoxycholic acid conjugated to the amino acid Arginine 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 Deoxycholylarginine, 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 ). Deoxycholylarginine 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

  Mrv1652308302122062D          

 39 42  0  0  0  0            999 V2000
    9.2792    0.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503    0.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -1.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -2.4430    0.0000 C   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
    3.5243   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298    0.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0679    1.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    2.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650    2.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    3.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621    4.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240    3.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789    2.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269    1.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818    1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888    1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437    0.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5507    0.0565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9763   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4227   -1.2055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1371   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8516   -1.2055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1371   -2.4430    0.0000 N   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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 12 31  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
M  END

HMDB0242418
     RDKit          3D
Deoxycholylarginine
 91 94  0  0  0  0  0  0  0  0999 V2000
    1.7858   -1.2111    2.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962   -0.4716    1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511   -0.6124   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486   -0.0876   -0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -0.6222   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488   -1.7124    0.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9845    0.1837   -0.5774 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3182   -0.3369   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679   -0.6210   -1.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4220   -1.1597   -1.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5277   -0.3833   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7011    0.8982   -1.4328 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7384    1.7507   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9339    1.6695   -1.4520 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4780    2.6948    0.0653 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9558    0.7133    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8632    1.9037    0.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6268    0.3886    1.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -0.9926    1.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375   -0.8144    2.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669   -0.9341    2.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248   -0.1174    1.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2248   -0.2433    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9173    1.0944    1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3930    1.0590    1.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9015   -0.0336    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2185    0.3836   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0663    1.5884   -1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2799    1.6655   -1.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9738    1.4135   -2.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7239    0.7741   -1.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9053   -0.3706   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5453   -1.4955   -1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6075   -0.8535   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027   -0.8382   -1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537   -1.3410   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218   -2.5540    0.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291   -0.3608    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862    0.9297   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -1.1876    3.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   -2.2156    1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821   -0.5875    2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239    0.5953    1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423   -0.3232   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -1.7540   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5053    0.0019   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825    1.0490   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982    1.1049   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1255   -1.2599    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0941    0.3063   -2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4090   -1.3134   -2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7415   -1.3753   -2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3854   -2.1722   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5758   -0.2513    0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797   -0.9707   -1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0721    1.1482   -2.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1453    0.9790   -2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7684    3.6753   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9953    2.3923    0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0892    1.0959    2.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768   -2.0812    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346   -1.6218    3.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    0.1407    3.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045   -0.4954    3.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974   -1.9740    2.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    0.9732    1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7115   -0.9022    2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140    1.9463    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436    1.2647    2.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6880    2.0778    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9472    0.9632    2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0898   -0.9251    1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6693   -0.4233   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9042    0.6815    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0139    2.5528   -0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8827    2.3498   -1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7106    2.4509   -2.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3802    0.9291   -2.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2564    0.3070   -2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0298    1.5521   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3119   -1.0688   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0419   -2.2171   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7539   -1.9011   -2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7600   -1.9657    0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7670   -1.6052   -1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4006    0.1094   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764   -1.5648   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -3.3145   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818    1.7015    0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530    0.7792   -1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4562    1.4000    0.2024 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  2  3
 13 15  1  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
 15 58  1  0
 15 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  0
 37 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
M  END

  Mrv1652308302122062D          

 39 42  0  0  0  0            999 V2000
    9.2792    0.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503    0.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -1.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -2.4430    0.0000 C   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
    3.5243   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298    0.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0679    1.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    2.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650    2.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    3.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621    4.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240    3.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789    2.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269    1.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818    1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888    1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437    0.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5507    0.0565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9763   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4227   -1.2055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1371   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8516   -1.2055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1371   -2.4430    0.0000 N   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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 12 31  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242418

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H52N4O5/c1-17(6-11-26(37)34-24(27(38)39)5-4-14-33-28(31)32)21-9-10-22-20-8-7-18-15-19(35)12-13-29(18,2)23(20)16-25(36)30(21,22)3/h17-25,35-36H,4-16H2,1-3H3,(H,34,37)(H,38,39)(H4,31,32,33)

> <INCHI_KEY>
ODCMYURABUZDRD-UHFFFAOYSA-N

> <FORMULA>
C30H52N4O5

> <MOLECULAR_WEIGHT>
548.769

> <EXACT_MASS>
548.39377079

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
63.4024051906761

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-carbamimidamido-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>
2.50

> <JCHEM_LOGP>
0.6995321802205087

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.46911191289922

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4782898248036904

> <JCHEM_PKA_STRONGEST_BASIC>
12.143795192470844

> <JCHEM_POLAR_SURFACE_AREA>
168.76000000000002

> <JCHEM_REFRACTIVITY>
159.92

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-carbamimidamido-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

$$$$

HMDB0242418
     RDKit          3D
Deoxycholylarginine
 91 94  0  0  0  0  0  0  0  0999 V2000
    1.7858   -1.2111    2.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962   -0.4716    1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511   -0.6124   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486   -0.0876   -0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -0.6222   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488   -1.7124    0.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9845    0.1837   -0.5774 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3182   -0.3369   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679   -0.6210   -1.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4220   -1.1597   -1.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5277   -0.3833   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7011    0.8982   -1.4328 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7384    1.7507   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9339    1.6695   -1.4520 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4780    2.6948    0.0653 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9558    0.7133    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8632    1.9037    0.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6268    0.3886    1.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -0.9926    1.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375   -0.8144    2.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669   -0.9341    2.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248   -0.1174    1.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2248   -0.2433    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9173    1.0944    1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3930    1.0590    1.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9015   -0.0336    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2185    0.3836   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0663    1.5884   -1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2799    1.6655   -1.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9738    1.4135   -2.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7239    0.7741   -1.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9053   -0.3706   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5453   -1.4955   -1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6075   -0.8535   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027   -0.8382   -1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537   -1.3410   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218   -2.5540    0.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291   -0.3608    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862    0.9297   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -1.1876    3.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   -2.2156    1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821   -0.5875    2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239    0.5953    1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423   -0.3232   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -1.7540   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5053    0.0019   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825    1.0490   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982    1.1049   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1255   -1.2599    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0941    0.3063   -2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4090   -1.3134   -2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7415   -1.3753   -2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3854   -2.1722   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5758   -0.2513    0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797   -0.9707   -1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0721    1.1482   -2.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1453    0.9790   -2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7684    3.6753   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9953    2.3923    0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0892    1.0959    2.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768   -2.0812    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346   -1.6218    3.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    0.1407    3.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045   -0.4954    3.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974   -1.9740    2.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    0.9732    1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7115   -0.9022    2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140    1.9463    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436    1.2647    2.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6880    2.0778    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9472    0.9632    2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0898   -0.9251    1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6693   -0.4233   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9042    0.6815    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0139    2.5528   -0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8827    2.3498   -1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7106    2.4509   -2.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3802    0.9291   -2.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2564    0.3070   -2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0298    1.5521   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3119   -1.0688   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0419   -2.2171   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7539   -1.9011   -2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7600   -1.9657    0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7670   -1.6052   -1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4006    0.1094   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764   -1.5648   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -3.3145   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818    1.7015    0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530    0.7792   -1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4562    1.4000    0.2024 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  2  3
 13 15  1  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
 15 58  1  0
 15 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  0
 37 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  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      17.321   0.060   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      15.988  -0.710   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      14.654   0.060   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      15.988  -2.250   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      14.654  -3.020   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      13.320  -2.250   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.320  -0.710   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.987  -3.020   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.653  -2.250   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.319  -3.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.319  -4.560   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.986  -2.250   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.579  -2.877   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.548  -1.732   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.318  -0.399   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.842   1.066   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.336   1.386   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.860   2.851   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.891   3.995   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.415   5.460   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.445   6.604   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.969   8.069   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.951   6.284   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.427   4.820   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.397   3.675   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.903   3.355   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.873   2.211   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.379   1.890   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.855   0.426   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.361   0.106   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.825  -0.719   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.289  -1.195   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.321  -3.020   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.655  -2.250   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.989  -3.020   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      21.322  -2.250   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      22.656  -3.020   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      23.990  -2.250   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      22.656  -4.560   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   33                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   31                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   31                                                  
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   19   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   16   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   12   15   32                                             
CONECT   32   31                                                            
CONECT   33    4   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0242418
HETATM    1  C1  UNL     1       1.786  -1.211   2.002  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.796  -0.472   1.086  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.251  -0.612  -0.327  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.549  -0.088  -0.757  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.815  -0.622  -0.334  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.049  -1.712   0.226  1.00  0.00           O  
HETATM    7  N1  UNL     1       4.985   0.184  -0.577  1.00  0.00           N  
HETATM    8  C6  UNL     1       6.318  -0.337  -0.149  1.00  0.00           C  
HETATM    9  C7  UNL     1       7.068  -0.621  -1.403  1.00  0.00           C  
HETATM   10  C8  UNL     1       8.422  -1.160  -1.370  1.00  0.00           C  
HETATM   11  C9  UNL     1       9.528  -0.383  -0.770  1.00  0.00           C  
HETATM   12  N2  UNL     1       9.701   0.898  -1.433  1.00  0.00           N  
HETATM   13  C10 UNL     1      10.738   1.751  -0.955  1.00  0.00           C  
HETATM   14  N3  UNL     1      11.934   1.670  -1.452  1.00  0.00           N  
HETATM   15  N4  UNL     1      10.478   2.695   0.065  1.00  0.00           N  
HETATM   16  C11 UNL     1       6.956   0.713   0.663  1.00  0.00           C  
HETATM   17  O2  UNL     1       6.863   1.904   0.275  1.00  0.00           O  
HETATM   18  O3  UNL     1       7.627   0.389   1.819  1.00  0.00           O  
HETATM   19  C12 UNL     1      -0.597  -0.993   1.356  1.00  0.00           C  
HETATM   20  C13 UNL     1      -0.938  -0.814   2.835  1.00  0.00           C  
HETATM   21  C14 UNL     1      -2.467  -0.934   2.841  1.00  0.00           C  
HETATM   22  C15 UNL     1      -2.825  -0.117   1.627  1.00  0.00           C  
HETATM   23  C16 UNL     1      -4.225  -0.243   1.248  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.917   1.094   1.512  1.00  0.00           C  
HETATM   25  C18 UNL     1      -6.393   1.059   1.331  1.00  0.00           C  
HETATM   26  C19 UNL     1      -6.901  -0.034   0.462  1.00  0.00           C  
HETATM   27  C20 UNL     1      -8.218   0.384  -0.140  1.00  0.00           C  
HETATM   28  C21 UNL     1      -8.066   1.588  -1.033  1.00  0.00           C  
HETATM   29  O4  UNL     1      -9.280   1.666  -1.761  1.00  0.00           O  
HETATM   30  C22 UNL     1      -6.974   1.413  -2.025  1.00  0.00           C  
HETATM   31  C23 UNL     1      -5.724   0.774  -1.545  1.00  0.00           C  
HETATM   32  C24 UNL     1      -5.905  -0.371  -0.590  1.00  0.00           C  
HETATM   33  C25 UNL     1      -6.545  -1.495  -1.435  1.00  0.00           C  
HETATM   34  C26 UNL     1      -4.607  -0.854  -0.039  1.00  0.00           C  
HETATM   35  C27 UNL     1      -3.503  -0.838  -1.077  1.00  0.00           C  
HETATM   36  C28 UNL     1      -2.254  -1.341  -0.382  1.00  0.00           C  
HETATM   37  O5  UNL     1      -2.622  -2.554   0.211  1.00  0.00           O  
HETATM   38  C29 UNL     1      -1.729  -0.361   0.632  1.00  0.00           C  
HETATM   39  C30 UNL     1      -1.386   0.930  -0.088  1.00  0.00           C  
HETATM   40  H1  UNL     1       1.375  -1.188   3.060  1.00  0.00           H  
HETATM   41  H2  UNL     1       2.011  -2.216   1.687  1.00  0.00           H  
HETATM   42  H3  UNL     1       2.682  -0.587   2.068  1.00  0.00           H  
HETATM   43  H4  UNL     1       0.924   0.595   1.388  1.00  0.00           H  
HETATM   44  H5  UNL     1       0.442  -0.323  -1.072  1.00  0.00           H  
HETATM   45  H6  UNL     1       1.311  -1.754  -0.582  1.00  0.00           H  
HETATM   46  H7  UNL     1       2.505   0.002  -1.912  1.00  0.00           H  
HETATM   47  H8  UNL     1       2.582   1.049  -0.513  1.00  0.00           H  
HETATM   48  H9  UNL     1       4.898   1.105  -1.041  1.00  0.00           H  
HETATM   49  H10 UNL     1       6.126  -1.260   0.393  1.00  0.00           H  
HETATM   50  H11 UNL     1       7.094   0.306  -2.069  1.00  0.00           H  
HETATM   51  H12 UNL     1       6.409  -1.313  -2.018  1.00  0.00           H  
HETATM   52  H13 UNL     1       8.742  -1.375  -2.444  1.00  0.00           H  
HETATM   53  H14 UNL     1       8.385  -2.172  -0.869  1.00  0.00           H  
HETATM   54  H15 UNL     1       9.576  -0.251   0.294  1.00  0.00           H  
HETATM   55  H16 UNL     1      10.480  -0.971  -1.029  1.00  0.00           H  
HETATM   56  H17 UNL     1       9.072   1.148  -2.224  1.00  0.00           H  
HETATM   57  H18 UNL     1      12.145   0.979  -2.206  1.00  0.00           H  
HETATM   58  H19 UNL     1      10.768   3.675  -0.050  1.00  0.00           H  
HETATM   59  H20 UNL     1       9.995   2.392   0.926  1.00  0.00           H  
HETATM   60  H21 UNL     1       8.089   1.096   2.383  1.00  0.00           H  
HETATM   61  H22 UNL     1      -0.577  -2.081   1.163  1.00  0.00           H  
HETATM   62  H23 UNL     1      -0.535  -1.622   3.470  1.00  0.00           H  
HETATM   63  H24 UNL     1      -0.670   0.141   3.254  1.00  0.00           H  
HETATM   64  H25 UNL     1      -2.904  -0.495   3.747  1.00  0.00           H  
HETATM   65  H26 UNL     1      -2.797  -1.974   2.757  1.00  0.00           H  
HETATM   66  H27 UNL     1      -2.659   0.973   1.961  1.00  0.00           H  
HETATM   67  H28 UNL     1      -4.712  -0.902   2.050  1.00  0.00           H  
HETATM   68  H29 UNL     1      -4.414   1.946   1.040  1.00  0.00           H  
HETATM   69  H30 UNL     1      -4.744   1.265   2.622  1.00  0.00           H  
HETATM   70  H31 UNL     1      -6.688   2.078   0.965  1.00  0.00           H  
HETATM   71  H32 UNL     1      -6.947   0.963   2.312  1.00  0.00           H  
HETATM   72  H33 UNL     1      -7.090  -0.925   1.101  1.00  0.00           H  
HETATM   73  H34 UNL     1      -8.669  -0.423  -0.743  1.00  0.00           H  
HETATM   74  H35 UNL     1      -8.904   0.681   0.690  1.00  0.00           H  
HETATM   75  H36 UNL     1      -8.014   2.553  -0.477  1.00  0.00           H  
HETATM   76  H37 UNL     1      -9.883   2.350  -1.377  1.00  0.00           H  
HETATM   77  H38 UNL     1      -6.711   2.451  -2.393  1.00  0.00           H  
HETATM   78  H39 UNL     1      -7.380   0.929  -2.962  1.00  0.00           H  
HETATM   79  H40 UNL     1      -5.256   0.307  -2.472  1.00  0.00           H  
HETATM   80  H41 UNL     1      -5.030   1.552  -1.206  1.00  0.00           H  
HETATM   81  H42 UNL     1      -7.312  -1.069  -2.114  1.00  0.00           H  
HETATM   82  H43 UNL     1      -7.042  -2.217  -0.780  1.00  0.00           H  
HETATM   83  H44 UNL     1      -5.754  -1.901  -2.075  1.00  0.00           H  
HETATM   84  H45 UNL     1      -4.760  -1.966   0.144  1.00  0.00           H  
HETATM   85  H46 UNL     1      -3.767  -1.605  -1.833  1.00  0.00           H  
HETATM   86  H47 UNL     1      -3.401   0.109  -1.590  1.00  0.00           H  
HETATM   87  H48 UNL     1      -1.476  -1.565  -1.117  1.00  0.00           H  
HETATM   88  H49 UNL     1      -2.114  -3.314  -0.166  1.00  0.00           H  
HETATM   89  H50 UNL     1      -2.182   1.702   0.175  1.00  0.00           H  
HETATM   90  H51 UNL     1      -1.553   0.779  -1.166  1.00  0.00           H  
HETATM   91  H52 UNL     1      -0.456   1.400   0.202  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   14   15
CONECT   14   57
CONECT   15   58   59
CONECT   16   17   17   18
CONECT   18   60
CONECT   19   20   38   61
CONECT   20   21   62   63
CONECT   21   22   64   65
CONECT   22   23   38   66
CONECT   23   24   34   67
CONECT   24   25   68   69
CONECT   25   26   70   71
CONECT   26   27   32   72
CONECT   27   28   73   74
CONECT   28   29   30   75
CONECT   29   76
CONECT   30   31   77   78
CONECT   31   32   79   80
CONECT   32   33   34
CONECT   33   81   82   83
CONECT   34   35   84
CONECT   35   36   85   86
CONECT   36   37   38   87
CONECT   37   88
CONECT   38   39
CONECT   39   89   90   91
END

HMDB0242418
     RDKit          3D
Deoxycholylarginine
 91 94  0  0  0  0  0  0  0  0999 V2000
    1.7858   -1.2111    2.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962   -0.4716    1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511   -0.6124   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486   -0.0876   -0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -0.6222   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488   -1.7124    0.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9845    0.1837   -0.5774 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3182   -0.3369   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679   -0.6210   -1.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4220   -1.1597   -1.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5277   -0.3833   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7011    0.8982   -1.4328 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7384    1.7507   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9339    1.6695   -1.4520 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4780    2.6948    0.0653 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9558    0.7133    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8632    1.9037    0.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6268    0.3886    1.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -0.9926    1.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375   -0.8144    2.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669   -0.9341    2.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248   -0.1174    1.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2248   -0.2433    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9173    1.0944    1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3930    1.0590    1.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9015   -0.0336    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2185    0.3836   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0663    1.5884   -1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2799    1.6655   -1.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9738    1.4135   -2.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7239    0.7741   -1.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9053   -0.3706   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5453   -1.4955   -1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6075   -0.8535   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027   -0.8382   -1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537   -1.3410   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218   -2.5540    0.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291   -0.3608    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862    0.9297   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -1.1876    3.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   -2.2156    1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821   -0.5875    2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239    0.5953    1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423   -0.3232   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -1.7540   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5053    0.0019   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825    1.0490   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982    1.1049   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1255   -1.2599    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0941    0.3063   -2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4090   -1.3134   -2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7415   -1.3753   -2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3854   -2.1722   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5758   -0.2513    0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797   -0.9707   -1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0721    1.1482   -2.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1453    0.9790   -2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7684    3.6753   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9953    2.3923    0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0892    1.0959    2.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768   -2.0812    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346   -1.6218    3.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    0.1407    3.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045   -0.4954    3.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974   -1.9740    2.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    0.9732    1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7115   -0.9022    2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140    1.9463    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436    1.2647    2.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6880    2.0778    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9472    0.9632    2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0898   -0.9251    1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6693   -0.4233   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9042    0.6815    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0139    2.5528   -0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8827    2.3498   -1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7106    2.4509   -2.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3802    0.9291   -2.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2564    0.3070   -2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0298    1.5521   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3119   -1.0688   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0419   -2.2171   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7539   -1.9011   -2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7600   -1.9657    0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7670   -1.6052   -1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4006    0.1094   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764   -1.5648   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -3.3145   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818    1.7015    0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530    0.7792   -1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4562    1.4000    0.2024 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  2  3
 13 15  1  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
 15 58  1  0
 15 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  0
 37 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Deoxycholylarginine	HMDB
Arg-Deoxycho	HMDB
Arg-DCA	HMDB
Arginodeoxycholic acid	HMDB
Arginodeoxycholate	HMDB

Chemical Formula

C₃₀H₅₂N₄O₅

Average Molecular Weight

548.769

Monoisotopic Molecular Weight

548.39377079

IUPAC Name

5-carbamimidamido-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-carbamimidamido-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)=N)C(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C

InChI Identifier

InChI=1S/C30H52N4O5/c1-17(6-11-26(37)34-24(27(38)39)5-4-14-33-28(31)32)21-9-10-22-20-8-7-18-15-19(35)12-13-29(18,2)23(20)16-25(36)30(21,22)3/h17-25,35-36H,4-16H2,1-3H3,(H,34,37)(H,38,39)(H4,31,32,33)

InChI Key

ODCMYURABUZDRD-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
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Hydroxysteroid
12-hydroxysteroid
3-hydroxysteroid
Arginine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid or derivatives
Fatty acyl
N-acyl-amine
Fatty amide
Cyclic alcohol
Secondary carboxylic acid amide
Secondary alcohol
Guanidine
Carboxamide group
Carboximidamide
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

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	2.5	ALOGPS
logP	0.7	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.48	ChemAxon
pKa (Strongest Basic)	12.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	168.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	159.92 m³·mol⁻¹	ChemAxon
Polarizability	63.4 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]-	253.431	30932474
DeepCCS	[M+Na]+	228.997	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Deoxycholylarginine	CC(CCC(=O)NC(CCCNC(N)=N)C(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	3725.5	Standard polar	33892256
Deoxycholylarginine	CC(CCC(=O)NC(CCCNC(N)=N)C(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	3279.7	Standard non polar	33892256
Deoxycholylarginine	CC(CCC(=O)NC(CCCNC(N)=N)C(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	5100.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Deoxycholylarginine,4TMS,isomer #1	CC(CCC(=O)NC(CCCNC(=N)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	4752.5	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #1	CC(CCC(=O)NC(CCCNC(=N)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	4331.6	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #1	CC(CCC(=O)NC(CCCNC(=N)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	5795.0	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #10	CC(CCC(=O)N(C(CCCNC(N)=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	4581.9	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #10	CC(CCC(=O)N(C(CCCNC(N)=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	4406.1	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #10	CC(CCC(=O)N(C(CCCNC(N)=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	6278.6	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #11	CC(CCC(=O)NC(CCCN(C(N)=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	4702.6	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #11	CC(CCC(=O)NC(CCCN(C(N)=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	4425.2	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #11	CC(CCC(=O)NC(CCCN(C(N)=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	6240.3	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #12	CC(CCC(=O)N(C(CCCNC(=N)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	4786.0	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #12	CC(CCC(=O)N(C(CCCNC(=N)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	4420.5	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #12	CC(CCC(=O)N(C(CCCNC(=N)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	5855.6	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #13	CC(CCC(=O)NC(CCCN(C(=N)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	4831.9	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #13	CC(CCC(=O)NC(CCCN(C(=N)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	4497.1	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #13	CC(CCC(=O)NC(CCCN(C(=N)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	5812.8	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #14	CC(CCC(=O)NC(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4710.5	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #14	CC(CCC(=O)NC(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4348.9	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #14	CC(CCC(=O)NC(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	5818.0	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #15	CC(CCC(=O)NC(CCCNC(=N)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	4844.2	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #15	CC(CCC(=O)NC(CCCNC(=N)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	4533.3	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #15	CC(CCC(=O)NC(CCCNC(=N)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	5792.5	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #16	CC(CCC(=O)N(C(CCCN(C(=N)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	4715.4	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #16	CC(CCC(=O)N(C(CCCN(C(=N)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	4419.8	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #16	CC(CCC(=O)N(C(CCCN(C(=N)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	6104.9	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #17	CC(CCC(=O)N(C(CCCNC(N)=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	4542.9	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #17	CC(CCC(=O)N(C(CCCNC(N)=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	4386.3	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #17	CC(CCC(=O)N(C(CCCNC(N)=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	6177.3	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #18	CC(CCC(=O)NC(CCCN(C(N)=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	4648.6	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #18	CC(CCC(=O)NC(CCCN(C(N)=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	4405.6	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #18	CC(CCC(=O)NC(CCCN(C(N)=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	6139.4	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #19	CC(CCC(=O)N(C(CCCN(C(=N)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	4866.6	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #19	CC(CCC(=O)N(C(CCCN(C(=N)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	4613.6	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #19	CC(CCC(=O)N(C(CCCN(C(=N)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	5995.7	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #2	CC(CCC(=O)N(C(CCCNC(=N)N)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	4591.5	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #2	CC(CCC(=O)N(C(CCCNC(=N)N)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	4239.4	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #2	CC(CCC(=O)N(C(CCCNC(=N)N)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	6121.7	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #20	CC(CCC(=O)N(C(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	4802.4	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #20	CC(CCC(=O)N(C(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	4465.5	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #20	CC(CCC(=O)N(C(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	5988.6	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #21	CC(CCC(=O)N(C(CCCNC(=N)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	4884.3	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #21	CC(CCC(=O)N(C(CCCNC(=N)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	4635.4	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #21	CC(CCC(=O)N(C(CCCNC(=N)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	5974.8	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #22	CC(CCC(=O)NC(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	4849.3	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #22	CC(CCC(=O)NC(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	4514.9	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #22	CC(CCC(=O)NC(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	5843.5	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #23	CC(CCC(=O)NC(CCCN(C(=N)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	4999.1	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #23	CC(CCC(=O)NC(CCCN(C(=N)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	4747.5	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #23	CC(CCC(=O)NC(CCCN(C(=N)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	5936.3	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #24	CC(CCC(=O)NC(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	4876.5	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #24	CC(CCC(=O)NC(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	4537.6	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #24	CC(CCC(=O)NC(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	5861.1	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #25	CC(CCC(=O)N(C(CCCN(C(N)=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	4745.1	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #25	CC(CCC(=O)N(C(CCCN(C(N)=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	4553.2	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #25	CC(CCC(=O)N(C(CCCN(C(N)=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	6293.1	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #26	CC(CCC(=O)N(C(CCCNC(=N)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	4777.0	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #26	CC(CCC(=O)N(C(CCCNC(=N)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	4339.9	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #26	CC(CCC(=O)N(C(CCCNC(=N)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	5864.2	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #27	CC(CCC(=O)NC(CCCN(C(=N)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	4848.9	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #27	CC(CCC(=O)NC(CCCN(C(=N)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	4426.6	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #27	CC(CCC(=O)NC(CCCN(C(=N)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	5838.1	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #28	CC(CCC(=O)NC(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4740.5	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #28	CC(CCC(=O)NC(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4285.5	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #28	CC(CCC(=O)NC(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	5841.4	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #29	CC(CCC(=O)NC(CCCNC(=N)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	4881.8	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #29	CC(CCC(=O)NC(CCCNC(=N)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	4463.2	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #29	CC(CCC(=O)NC(CCCNC(=N)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	5815.4	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #3	CC(CCC(=O)NC(CCCN(C(=N)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	4674.1	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #3	CC(CCC(=O)NC(CCCN(C(=N)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	4315.2	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #3	CC(CCC(=O)NC(CCCN(C(=N)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	6056.3	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #30	CC(CCC(=O)N(C(CCCN(C(=N)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	4703.1	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #30	CC(CCC(=O)N(C(CCCN(C(=N)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	4331.5	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #30	CC(CCC(=O)N(C(CCCN(C(=N)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	6090.0	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #31	CC(CCC(=O)N(C(CCCNC(N)=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	4549.6	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #31	CC(CCC(=O)N(C(CCCNC(N)=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	4293.4	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #31	CC(CCC(=O)N(C(CCCNC(N)=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	6164.8	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #32	CC(CCC(=O)NC(CCCN(C(N)=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	4658.9	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #32	CC(CCC(=O)NC(CCCN(C(N)=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	4325.1	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #32	CC(CCC(=O)NC(CCCN(C(N)=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	6144.6	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #33	CC(CCC(=O)N(C(CCCN(C(=N)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	4878.3	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #33	CC(CCC(=O)N(C(CCCN(C(=N)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	4541.0	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #33	CC(CCC(=O)N(C(CCCN(C(=N)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	6008.1	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #34	CC(CCC(=O)N(C(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4809.0	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #34	CC(CCC(=O)N(C(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4389.8	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #34	CC(CCC(=O)N(C(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	6000.2	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #35	CC(CCC(=O)N(C(CCCNC(=N)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	4899.7	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #35	CC(CCC(=O)N(C(CCCNC(=N)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	4570.6	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #35	CC(CCC(=O)N(C(CCCNC(=N)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	5985.1	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #36	CC(CCC(=O)NC(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4888.3	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #36	CC(CCC(=O)NC(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4450.9	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #36	CC(CCC(=O)NC(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	5870.5	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #37	CC(CCC(=O)NC(CCCN(C(=N)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	5062.9	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #37	CC(CCC(=O)NC(CCCN(C(=N)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	4666.3	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #37	CC(CCC(=O)NC(CCCN(C(=N)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	5962.8	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #38	CC(CCC(=O)NC(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4927.7	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #38	CC(CCC(=O)NC(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4464.7	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #38	CC(CCC(=O)NC(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	5886.4	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #39	CC(CCC(=O)N(C(CCCN(C(N)=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	4747.9	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #39	CC(CCC(=O)N(C(CCCN(C(N)=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	4459.1	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #39	CC(CCC(=O)N(C(CCCN(C(N)=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	6283.1	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #4	CC(CCC(=O)NC(CCCNC(N)=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	4452.5	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #4	CC(CCC(=O)NC(CCCNC(N)=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	4282.0	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #4	CC(CCC(=O)NC(CCCNC(N)=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	6130.2	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #40	CC(CCC(=O)N(C(CCCN(C(=N)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	4835.4	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #40	CC(CCC(=O)N(C(CCCN(C(=N)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	4517.1	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #40	CC(CCC(=O)N(C(CCCN(C(=N)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	5896.6	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #41	CC(CCC(=O)N(C(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4760.5	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #41	CC(CCC(=O)N(C(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4369.4	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #41	CC(CCC(=O)N(C(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	5892.0	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #42	CC(CCC(=O)N(C(CCCNC(=N)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	4859.4	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #42	CC(CCC(=O)N(C(CCCNC(=N)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	4543.7	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #42	CC(CCC(=O)N(C(CCCNC(=N)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	5875.7	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #43	CC(CCC(=O)NC(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4827.3	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #43	CC(CCC(=O)NC(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4426.7	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #43	CC(CCC(=O)NC(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	5760.5	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #44	CC(CCC(=O)NC(CCCN(C(=N)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	5000.9	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #44	CC(CCC(=O)NC(CCCN(C(=N)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	4643.3	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #44	CC(CCC(=O)NC(CCCN(C(=N)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	5853.8	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #45	CC(CCC(=O)NC(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4857.6	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #45	CC(CCC(=O)NC(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4441.3	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #45	CC(CCC(=O)NC(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	5778.1	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #46	CC(CCC(=O)N(C(CCCN(C(N)=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	4698.8	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #46	CC(CCC(=O)N(C(CCCN(C(N)=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	4438.3	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #46	CC(CCC(=O)N(C(CCCN(C(N)=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	6183.6	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #47	CC(CCC(=O)N(C(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	4881.8	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #47	CC(CCC(=O)N(C(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	4558.9	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #47	CC(CCC(=O)N(C(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	5924.1	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #48	CC(CCC(=O)N(C(CCCN(C(=N)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	5014.6	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #48	CC(CCC(=O)N(C(CCCN(C(=N)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	4774.5	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #48	CC(CCC(=O)N(C(CCCN(C(=N)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	6020.4	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #49	CC(CCC(=O)N(C(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	4909.8	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #49	CC(CCC(=O)N(C(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	4573.5	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #49	CC(CCC(=O)N(C(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	5939.5	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #5	CC(CCC(=O)N(C(CCCNC(=N)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	4828.7	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #5	CC(CCC(=O)N(C(CCCNC(=N)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	4445.1	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #5	CC(CCC(=O)N(C(CCCNC(=N)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	5967.7	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #50	CC(CCC(=O)NC(CCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	5019.8	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #50	CC(CCC(=O)NC(CCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	4689.6	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #50	CC(CCC(=O)NC(CCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	5755.5	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #6	CC(CCC(=O)NC(CCCN(C(=N)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	4886.3	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #6	CC(CCC(=O)NC(CCCN(C(=N)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	4521.8	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #6	CC(CCC(=O)NC(CCCN(C(=N)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	5924.6	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #7	CC(CCC(=O)NC(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4766.4	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #7	CC(CCC(=O)NC(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4370.3	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #7	CC(CCC(=O)NC(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	5926.9	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #8	CC(CCC(=O)NC(CCCNC(=N)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	4907.0	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #8	CC(CCC(=O)NC(CCCNC(=N)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	4559.4	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #8	CC(CCC(=O)NC(CCCNC(=N)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	5903.5	Standard polar	33892256
Deoxycholylarginine,4TMS,isomer #9	CC(CCC(=O)N(C(CCCN(C(=N)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	4747.3	Semi standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #9	CC(CCC(=O)N(C(CCCN(C(=N)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	4442.9	Standard non polar	33892256
Deoxycholylarginine,4TMS,isomer #9	CC(CCC(=O)N(C(CCCN(C(=N)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	6210.2	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 - Deoxycholylarginine 10V, Positive-QTOF	splash10-000t-0000090000-0c8ac36675cdd7e139b2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycholylarginine 20V, Positive-QTOF	splash10-03di-3413390000-63b6066f9d428b2d7151	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycholylarginine 40V, Positive-QTOF	splash10-002g-9712000000-33b3bc0bd7d4cc6beb16	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycholylarginine 10V, Negative-QTOF	splash10-0002-0000090000-7513b833544975d78b66	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycholylarginine 20V, Negative-QTOF	splash10-000e-3100490000-f3166ca23245f4498a65	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycholylarginine 40V, Negative-QTOF	splash10-0006-9000200000-690c7b90fd81d11edded	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

156963142

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 Deoxycholylarginine (HMDB0242418)

MOL for HMDB0242418 (Deoxycholylarginine)

3D MOL for HMDB0242418 (Deoxycholylarginine)

3D SDF for HMDB0242418 (Deoxycholylarginine)

3D-SDF for HMDB0242418 (Deoxycholylarginine)

PDB for HMDB0242418 (Deoxycholylarginine)

3D PDB for HMDB0242418 (Deoxycholylarginine)

SMILES for HMDB0242418 (Deoxycholylarginine)

INCHI for HMDB0242418 (Deoxycholylarginine)

Structure for HMDB0242418 (Deoxycholylarginine)

3D Structure for HMDB0242418 (Deoxycholylarginine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra