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Showing metabocard for Chenodeoxycholylarginine (HMDB0242396)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-08-30 18:16:30 UTC
Update Date2022-11-15 17:47:02 UTC
HMDB IDHMDB0242396
Secondary Accession NumbersNone
Metabolite Identification
Common NameChenodeoxycholylarginine
DescriptionChenodeoxycholylarginine 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. Chenodeoxycholylarginine consists of the bile acid chenodeoxycholic 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 Chenodeoxycholylarginine, 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 ). Chenodeoxycholylarginine 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0242396 (Chenodeoxycholylarginine)


  Mrv1652308302120262D          

 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
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M  END
Download

3D MOL for HMDB0242396 (Chenodeoxycholylarginine)

HMDB0242396
     RDKit          3D
Chenodeoxycholylarginine
 91 94  0  0  0  0  0  0  0  0999 V2000
    0.4378    1.4064    2.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942    1.3832    0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6427    0.9894    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    2.0115    0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213    1.5524    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    0.4847   -0.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228    2.2565    0.5397 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5096    1.8123    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0242396 (Chenodeoxycholylarginine)


  Mrv1652308302120262D          

 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
    1.7708    0.1296    0.0000 O   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
    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
 17 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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 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>
HMDB0242396

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(=O)NC(CCCNC(N)=N)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C

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

> <INCHI_KEY>
IGVZUMPVFZKTRH-UHFFFAOYSA-N

> <FORMULA>
C30H52N4O5

> <MOLECULAR_WEIGHT>
548.769

> <EXACT_MASS>
548.39377079

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
63.337997700904324

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-carbamimidamido-2-(4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)pentanoic acid

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
0.6215784413329011

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.433451554115326

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.478267566333083

> <JCHEM_PKA_STRONGEST_BASIC>
12.143642891473425

> <JCHEM_POLAR_SURFACE_AREA>
168.76000000000002

> <JCHEM_REFRACTIVITY>
159.99699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-carbamimidamido-2-(4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0242396 (Chenodeoxycholylarginine)

HMDB0242396
     RDKit          3D
Chenodeoxycholylarginine
 91 94  0  0  0  0  0  0  0  0999 V2000
    0.4378    1.4064    2.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942    1.3832    0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6427    0.9894    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    2.0115    0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213    1.5524    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    0.4847   -0.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228    2.2565    0.5397 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5096    1.8123    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4475    1.4457    1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7798    0.9797    0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6102   -0.2332   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0138   -1.3345    0.3990 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7720   -2.5538   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6852   -3.1843   -0.0963 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7531   -3.0540   -1.1595 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0019    2.8820   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3604    3.9454   -1.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1919    2.7350   -1.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8404    0.4959    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552   -0.8965    1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717   -1.7927    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003   -1.0284   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801   -1.0298   -0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353   -1.0321   -2.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2071   -2.3610   -2.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4406   -0.3249   -2.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3217   -0.5357   -0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7549   -1.9618   -0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4415   -2.3661    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5906   -1.6531    0.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3897   -2.1988    1.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0814   -0.7609    1.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6580   -0.0492    0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2116    1.3773    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1427    0.0062    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6188    1.3971    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404    1.4573   -0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339    0.3331   -0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390    0.3829   -1.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085    1.4981    2.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    2.3146    2.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405    0.4667    2.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0747    2.4751    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7698    0.9880   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965    0.0180    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181    3.0027    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033    2.0233    1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2055    3.1164    1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2997    0.8650   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0339    0.6107    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6370    2.2862    1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3940    0.5696    1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3883    1.7476    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6143   -0.5421   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0261    0.0114   -1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7641   -1.2461    1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242   -4.0785   -0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434   -2.8041   -2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4923   -3.6785   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6626    3.5011   -1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515    0.8687    1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406   -0.9786    2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678   -1.2461    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   -2.0996    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427   -2.7269    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001   -1.6200   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736   -2.0286   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4559   -0.5427   -2.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469   -2.3353   -3.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0348   -0.7386   -2.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2448    0.7555   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2572    0.0583   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5353   -2.0993   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9932   -2.7083   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6880   -3.4331    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5542   -0.7142    0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5603   -2.8676    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8611   -2.5361    2.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9181   -0.2788    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2023   -0.6697    2.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6467    1.9406    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3927    1.8749   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2318    1.2215    0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7645   -0.2633    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3305    1.9196    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3813    2.0660   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8725    2.4003   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065    1.5818   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116    0.1247   -2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870    1.3389   -2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557   -0.3918   -1.8710 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
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 19  1  0
 38 22  1  0
 35 23  1  0
 33 27  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
 25 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
 34 81  1  0
 34 82  1  0
 34 83  1  0
 35 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
M  END
Download

PDB for HMDB0242396 (Chenodeoxycholylarginine)

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  O   UNK     0       3.305   0.242   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.860   2.851   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.891   3.995   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.415   5.460   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.445   6.604   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.969   8.069   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.951   6.284   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.427   4.820   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.397   3.675   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.903   3.355   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.873   2.211   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.379   1.890   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.855   0.426   0.000  0.00  0.00           C+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   28                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   20   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   16   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   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
Download

3D PDB for HMDB0242396 (Chenodeoxycholylarginine)

COMPND    HMDB0242396
HETATM    1  C1  UNL     1       0.438   1.406   2.443  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.294   1.383   0.894  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.643   0.989   0.394  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.711   2.012   0.847  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.021   1.552   0.312  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.108   0.485  -0.386  1.00  0.00           O  
HETATM    7  N1  UNL     1       5.223   2.256   0.540  1.00  0.00           N  
HETATM    8  C6  UNL     1       6.510   1.812   0.018  1.00  0.00           C  
HETATM    9  C7  UNL     1       7.448   1.446   1.121  1.00  0.00           C  
HETATM   10  C8  UNL     1       8.780   0.980   0.592  1.00  0.00           C  
HETATM   11  C9  UNL     1       8.610  -0.233  -0.310  1.00  0.00           C  
HETATM   12  N2  UNL     1       8.014  -1.334   0.399  1.00  0.00           N  
HETATM   13  C10 UNL     1       7.772  -2.554  -0.280  1.00  0.00           C  
HETATM   14  N3  UNL     1       6.685  -3.184  -0.096  1.00  0.00           N  
HETATM   15  N4  UNL     1       8.753  -3.054  -1.160  1.00  0.00           N  
HETATM   16  C11 UNL     1       7.002   2.882  -0.860  1.00  0.00           C  
HETATM   17  O2  UNL     1       6.360   3.945  -1.015  1.00  0.00           O  
HETATM   18  O3  UNL     1       8.192   2.735  -1.539  1.00  0.00           O  
HETATM   19  C12 UNL     1      -0.840   0.496   0.637  1.00  0.00           C  
HETATM   20  C13 UNL     1      -0.555  -0.897   1.182  1.00  0.00           C  
HETATM   21  C14 UNL     1      -1.572  -1.793   0.499  1.00  0.00           C  
HETATM   22  C15 UNL     1      -2.100  -1.028  -0.696  1.00  0.00           C  
HETATM   23  C16 UNL     1      -3.580  -1.030  -0.647  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.135  -1.032  -2.038  1.00  0.00           C  
HETATM   25  O4  UNL     1      -4.207  -2.361  -2.530  1.00  0.00           O  
HETATM   26  C18 UNL     1      -5.441  -0.325  -2.101  1.00  0.00           C  
HETATM   27  C19 UNL     1      -6.322  -0.536  -0.873  1.00  0.00           C  
HETATM   28  C20 UNL     1      -6.755  -1.962  -0.866  1.00  0.00           C  
HETATM   29  C21 UNL     1      -7.441  -2.366   0.421  1.00  0.00           C  
HETATM   30  O5  UNL     1      -8.591  -1.653   0.671  1.00  0.00           O  
HETATM   31  C22 UNL     1      -6.390  -2.199   1.497  1.00  0.00           C  
HETATM   32  C23 UNL     1      -6.081  -0.761   1.634  1.00  0.00           C  
HETATM   33  C24 UNL     1      -5.658  -0.049   0.373  1.00  0.00           C  
HETATM   34  C25 UNL     1      -6.212   1.377   0.581  1.00  0.00           C  
HETATM   35  C26 UNL     1      -4.143   0.006   0.264  1.00  0.00           C  
HETATM   36  C27 UNL     1      -3.619   1.397   0.006  1.00  0.00           C  
HETATM   37  C28 UNL     1      -2.440   1.457  -0.910  1.00  0.00           C  
HETATM   38  C29 UNL     1      -1.434   0.333  -0.696  1.00  0.00           C  
HETATM   39  C30 UNL     1      -0.539   0.383  -1.889  1.00  0.00           C  
HETATM   40  H1  UNL     1      -0.609   1.498   2.825  1.00  0.00           H  
HETATM   41  H2  UNL     1       0.961   2.315   2.766  1.00  0.00           H  
HETATM   42  H3  UNL     1       0.840   0.467   2.812  1.00  0.00           H  
HETATM   43  H4  UNL     1       0.075   2.475   0.688  1.00  0.00           H  
HETATM   44  H5  UNL     1       1.770   0.988  -0.704  1.00  0.00           H  
HETATM   45  H6  UNL     1       1.997   0.018   0.758  1.00  0.00           H  
HETATM   46  H7  UNL     1       2.518   3.003   0.396  1.00  0.00           H  
HETATM   47  H8  UNL     1       2.803   2.023   1.943  1.00  0.00           H  
HETATM   48  H9  UNL     1       5.206   3.116   1.093  1.00  0.00           H  
HETATM   49  H10 UNL     1       6.300   0.865  -0.552  1.00  0.00           H  
HETATM   50  H11 UNL     1       7.034   0.611   1.743  1.00  0.00           H  
HETATM   51  H12 UNL     1       7.637   2.286   1.827  1.00  0.00           H  
HETATM   52  H13 UNL     1       9.394   0.570   1.465  1.00  0.00           H  
HETATM   53  H14 UNL     1       9.388   1.748   0.119  1.00  0.00           H  
HETATM   54  H15 UNL     1       9.614  -0.542  -0.671  1.00  0.00           H  
HETATM   55  H16 UNL     1       8.026   0.011  -1.212  1.00  0.00           H  
HETATM   56  H17 UNL     1       7.764  -1.246   1.388  1.00  0.00           H  
HETATM   57  H18 UNL     1       6.424  -4.078  -0.548  1.00  0.00           H  
HETATM   58  H19 UNL     1       8.743  -2.804  -2.162  1.00  0.00           H  
HETATM   59  H20 UNL     1       9.492  -3.678  -0.799  1.00  0.00           H  
HETATM   60  H21 UNL     1       8.663   3.501  -1.977  1.00  0.00           H  
HETATM   61  H22 UNL     1      -1.651   0.869   1.369  1.00  0.00           H  
HETATM   62  H23 UNL     1      -0.741  -0.979   2.272  1.00  0.00           H  
HETATM   63  H24 UNL     1       0.468  -1.246   0.997  1.00  0.00           H  
HETATM   64  H25 UNL     1      -2.386  -2.100   1.193  1.00  0.00           H  
HETATM   65  H26 UNL     1      -1.043  -2.727   0.220  1.00  0.00           H  
HETATM   66  H27 UNL     1      -1.800  -1.620  -1.589  1.00  0.00           H  
HETATM   67  H28 UNL     1      -3.874  -2.029  -0.199  1.00  0.00           H  
HETATM   68  H29 UNL     1      -3.456  -0.543  -2.785  1.00  0.00           H  
HETATM   69  H30 UNL     1      -4.947  -2.335  -3.201  1.00  0.00           H  
HETATM   70  H31 UNL     1      -6.035  -0.739  -2.966  1.00  0.00           H  
HETATM   71  H32 UNL     1      -5.245   0.756  -2.264  1.00  0.00           H  
HETATM   72  H33 UNL     1      -7.257   0.058  -1.123  1.00  0.00           H  
HETATM   73  H34 UNL     1      -7.535  -2.099  -1.671  1.00  0.00           H  
HETATM   74  H35 UNL     1      -5.993  -2.708  -1.070  1.00  0.00           H  
HETATM   75  H36 UNL     1      -7.688  -3.433   0.346  1.00  0.00           H  
HETATM   76  H37 UNL     1      -8.554  -0.714   0.381  1.00  0.00           H  
HETATM   77  H38 UNL     1      -5.560  -2.868   1.279  1.00  0.00           H  
HETATM   78  H39 UNL     1      -6.861  -2.536   2.442  1.00  0.00           H  
HETATM   79  H40 UNL     1      -6.918  -0.279   2.173  1.00  0.00           H  
HETATM   80  H41 UNL     1      -5.202  -0.670   2.338  1.00  0.00           H  
HETATM   81  H42 UNL     1      -5.647   1.941   1.311  1.00  0.00           H  
HETATM   82  H43 UNL     1      -6.393   1.875  -0.389  1.00  0.00           H  
HETATM   83  H44 UNL     1      -7.232   1.222   0.996  1.00  0.00           H  
HETATM   84  H45 UNL     1      -3.765  -0.263   1.282  1.00  0.00           H  
HETATM   85  H46 UNL     1      -3.330   1.920   0.949  1.00  0.00           H  
HETATM   86  H47 UNL     1      -4.381   2.066  -0.446  1.00  0.00           H  
HETATM   87  H48 UNL     1      -1.872   2.400  -0.662  1.00  0.00           H  
HETATM   88  H49 UNL     1      -2.707   1.582  -1.974  1.00  0.00           H  
HETATM   89  H50 UNL     1      -1.112   0.125  -2.839  1.00  0.00           H  
HETATM   90  H51 UNL     1      -0.087   1.339  -2.117  1.00  0.00           H  
HETATM   91  H52 UNL     1       0.256  -0.392  -1.871  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   35   67
CONECT   24   25   26   68
CONECT   25   69
CONECT   26   27   70   71
CONECT   27   28   33   72
CONECT   28   29   73   74
CONECT   29   30   31   75
CONECT   30   76
CONECT   31   32   77   78
CONECT   32   33   79   80
CONECT   33   34   35
CONECT   34   81   82   83
CONECT   35   36   84
CONECT   36   37   85   86
CONECT   37   38   87   88
CONECT   38   39
CONECT   39   89   90   91
END
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SMILES for HMDB0242396 (Chenodeoxycholylarginine)

CC(CCC(=O)NC(CCCNC(N)=N)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
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INCHI for HMDB0242396 (Chenodeoxycholylarginine)

InChI=1S/C30H52N4O5/c1-17(6-9-25(37)34-23(27(38)39)5-4-14-33-28(31)32)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(35)15-18(29)16-24(26)36/h17-24,26,35-36H,4-16H2,1-3H3,(H,34,37)(H,38,39)(H4,31,32,33)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5-Carbamimidamido-2-[(4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl}-1-hydroxypentylidene)amino]pentanoateGenerator
Chemical FormulaC30H52N4O5
Average Molecular Weight548.769
Monoisotopic Molecular Weight548.39377079
IUPAC Name5-carbamimidamido-2-(4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)pentanoic acid
Traditional Name5-carbamimidamido-2-(4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)pentanoic acid
CAS Registry NumberNot Available
SMILES
CC(CCC(=O)NC(CCCNC(N)=N)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
InChI Identifier
InChI=1S/C30H52N4O5/c1-17(6-9-25(37)34-23(27(38)39)5-4-14-33-28(31)32)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(35)15-18(29)16-24(26)36/h17-24,26,35-36H,4-16H2,1-3H3,(H,34,37)(H,38,39)(H4,31,32,33)
InChI KeyIGVZUMPVFZKTRH-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassBile acids, alcohols and derivatives
Direct ParentGlycinated bile acids and derivatives
Alternative Parents
Substituents
  • Glycinated bile acid
  • Dihydroxy bile acid, alcohol, or derivatives
  • Hydroxy bile acid, alcohol, or derivatives
  • 7-hydroxysteroid
  • Hydroxysteroid
  • 3-hydroxysteroid
  • 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
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • 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
  • Carbonyl group
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.33ALOGPS
logP0.62ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)3.48ChemAxon
pKa (Strongest Basic)12.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area168.76 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity160 m³·mol⁻¹ChemAxon
Polarizability63.34 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-252.19230932474
DeepCCS[M+Na]+227.71330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ChenodeoxycholylarginineCC(CCC(=O)NC(CCCNC(N)=N)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C3683.5Standard polar33892256
ChenodeoxycholylarginineCC(CCC(=O)NC(CCCNC(N)=N)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C3303.6Standard non polar33892256
ChenodeoxycholylarginineCC(CCC(=O)NC(CCCNC(N)=N)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C5061.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Chenodeoxycholylarginine,4TMS,isomer #1CC(CCC(=O)NC(CCCNC(=N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4816.3Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #1CC(CCC(=O)NC(CCCNC(=N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4386.8Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #1CC(CCC(=O)NC(CCCNC(=N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C5819.0Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #10CC(CCC(=O)N(C(CCCNC(N)=N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C4521.9Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #10CC(CCC(=O)N(C(CCCNC(N)=N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C4418.2Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #10CC(CCC(=O)N(C(CCCNC(N)=N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C6201.3Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #11CC(CCC(=O)NC(CCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C4620.6Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #11CC(CCC(=O)NC(CCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C4437.6Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #11CC(CCC(=O)NC(CCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C6164.6Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #12CC(CCC(=O)N(C(CCCNC(=N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4836.1Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #12CC(CCC(=O)N(C(CCCNC(=N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4496.3Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #12CC(CCC(=O)N(C(CCCNC(=N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C5961.7Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #13CC(CCC(=O)NC(CCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4899.0Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #13CC(CCC(=O)NC(CCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4576.1Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #13CC(CCC(=O)NC(CCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C5920.5Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #14CC(CCC(=O)NC(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4771.8Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #14CC(CCC(=O)NC(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4423.8Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #14CC(CCC(=O)NC(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C5922.2Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #15CC(CCC(=O)NC(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4910.9Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #15CC(CCC(=O)NC(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4613.7Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #15CC(CCC(=O)NC(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C5900.0Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #16CC(CCC(=O)N(C(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4764.4Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #16CC(CCC(=O)N(C(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4495.6Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #16CC(CCC(=O)N(C(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C6210.6Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #17CC(CCC(=O)N(C(CCCNC(N)=N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4585.5Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #17CC(CCC(=O)N(C(CCCNC(N)=N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4461.8Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #17CC(CCC(=O)N(C(CCCNC(N)=N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C6278.4Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #18CC(CCC(=O)NC(CCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4701.0Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #18CC(CCC(=O)NC(CCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4481.2Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #18CC(CCC(=O)NC(CCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C6241.9Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #19CC(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)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C4878.9Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #19CC(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)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C4646.6Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #19CC(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)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C5980.4Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #2CC(CCC(=O)N(C(CCCNC(=N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4618.4Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #2CC(CCC(=O)N(C(CCCNC(=N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4292.0Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #2CC(CCC(=O)N(C(CCCNC(=N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C6145.8Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #20CC(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)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C4806.9Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #20CC(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)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C4504.1Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #20CC(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)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C5972.6Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #21CC(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)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C4890.4Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #21CC(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)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C4669.5Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #21CC(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)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C5959.8Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #22CC(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)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C4856.5Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #22CC(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)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C4552.9Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #22CC(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)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C5828.8Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #23CC(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)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C4996.9Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #23CC(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)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C4784.5Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #23CC(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)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C5924.0Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #24CC(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)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C4877.7Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #24CC(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)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C4580.6Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #24CC(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)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C5847.7Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #25CC(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)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C4753.9Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #25CC(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)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C4591.4Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #25CC(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)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C6286.1Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #26CC(CCC(=O)N(C(CCCNC(=N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4809.7Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #26CC(CCC(=O)N(C(CCCNC(=N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4392.2Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #26CC(CCC(=O)N(C(CCCNC(=N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C5887.6Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #27CC(CCC(=O)NC(CCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4879.2Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #27CC(CCC(=O)NC(CCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4475.3Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #27CC(CCC(=O)NC(CCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C5863.2Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #28CC(CCC(=O)NC(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4775.2Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #28CC(CCC(=O)NC(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4333.0Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #28CC(CCC(=O)NC(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C5864.5Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #29CC(CCC(=O)NC(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4914.7Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #29CC(CCC(=O)NC(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4510.9Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #29CC(CCC(=O)NC(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C5841.3Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #3CC(CCC(=O)NC(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4704.0Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #3CC(CCC(=O)NC(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4370.3Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #3CC(CCC(=O)NC(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C6082.1Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #30CC(CCC(=O)N(C(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4709.0Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #30CC(CCC(=O)N(C(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4383.7Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #30CC(CCC(=O)N(C(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C6117.6Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #31CC(CCC(=O)N(C(CCCNC(N)=N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4555.4Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #31CC(CCC(=O)N(C(CCCNC(N)=N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4344.7Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #31CC(CCC(=O)N(C(CCCNC(N)=N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C6190.7Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #32CC(CCC(=O)NC(CCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4667.9Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #32CC(CCC(=O)NC(CCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4371.9Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #32CC(CCC(=O)NC(CCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C6171.8Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #33CC(CCC(=O)N(C(CCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C4818.9Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #33CC(CCC(=O)N(C(CCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C4546.7Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #33CC(CCC(=O)N(C(CCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C5919.5Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #34CC(CCC(=O)N(C(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C4756.5Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #34CC(CCC(=O)N(C(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C4401.6Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #34CC(CCC(=O)N(C(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C5913.3Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #35CC(CCC(=O)N(C(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C4840.0Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #35CC(CCC(=O)N(C(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C4572.2Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #35CC(CCC(=O)N(C(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C5899.3Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #36CC(CCC(=O)NC(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C4822.9Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #36CC(CCC(=O)NC(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C4457.1Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #36CC(CCC(=O)NC(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C5783.0Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #37CC(CCC(=O)NC(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C4977.6Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #37CC(CCC(=O)NC(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C4674.2Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #37CC(CCC(=O)NC(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C5878.1Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #38CC(CCC(=O)NC(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C4855.4Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #38CC(CCC(=O)NC(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C4472.4Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #38CC(CCC(=O)NC(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C5801.2Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #39CC(CCC(=O)N(C(CCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C4663.3Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #39CC(CCC(=O)N(C(CCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C4470.8Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #39CC(CCC(=O)N(C(CCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C6209.6Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #4CC(CCC(=O)NC(CCCNC(N)=N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4484.9Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #4CC(CCC(=O)NC(CCCNC(N)=N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4334.8Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #4CC(CCC(=O)NC(CCCNC(N)=N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C6153.8Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #40CC(CCC(=O)N(C(CCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4884.7Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #40CC(CCC(=O)N(C(CCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4597.3Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #40CC(CCC(=O)N(C(CCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C6003.0Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #41CC(CCC(=O)N(C(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4811.6Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #41CC(CCC(=O)N(C(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4447.1Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #41CC(CCC(=O)N(C(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C5994.2Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #42CC(CCC(=O)N(C(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4899.1Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #42CC(CCC(=O)N(C(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4625.6Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #42CC(CCC(=O)N(C(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C5980.7Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #43CC(CCC(=O)NC(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4890.4Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #43CC(CCC(=O)NC(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4504.5Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #43CC(CCC(=O)NC(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C5865.6Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #44CC(CCC(=O)NC(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C5056.0Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #44CC(CCC(=O)NC(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4724.1Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #44CC(CCC(=O)NC(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C5960.0Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #45CC(CCC(=O)NC(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4921.0Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #45CC(CCC(=O)NC(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4520.5Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #45CC(CCC(=O)NC(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C5882.7Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #46CC(CCC(=O)N(C(CCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4753.6Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #46CC(CCC(=O)N(C(CCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4517.0Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #46CC(CCC(=O)N(C(CCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C6284.7Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #47CC(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)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C4876.7Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #47CC(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)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C4597.5Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #47CC(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)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C5908.9Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #48CC(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)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C5007.9Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #48CC(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)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C4809.8Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #48CC(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)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C6007.3Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #49CC(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)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C4899.9Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #49CC(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)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C4616.3Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #49CC(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)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C5925.7Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #5CC(CCC(=O)N(C(CCCNC(=N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C4801.4Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #5CC(CCC(=O)N(C(CCCNC(=N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C4450.7Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #5CC(CCC(=O)N(C(CCCNC(=N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C5877.1Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #50CC(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)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C5004.2Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #50CC(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)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C4732.9Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #50CC(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)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C5740.2Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #6CC(CCC(=O)NC(CCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C4829.8Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #6CC(CCC(=O)NC(CCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C4529.0Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #6CC(CCC(=O)NC(CCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C5835.8Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #7CC(CCC(=O)NC(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C4733.1Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #7CC(CCC(=O)NC(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C4379.2Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #7CC(CCC(=O)NC(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C5840.0Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #8CC(CCC(=O)NC(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C4847.5Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #8CC(CCC(=O)NC(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C4562.4Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #8CC(CCC(=O)NC(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C5816.2Standard polar33892256
Chenodeoxycholylarginine,4TMS,isomer #9CC(CCC(=O)N(C(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C4694.0Semi standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #9CC(CCC(=O)N(C(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C4450.4Standard non polar33892256
Chenodeoxycholylarginine,4TMS,isomer #9CC(CCC(=O)N(C(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C6130.9Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chenodeoxycholylarginine 10V, Positive-QTOFsplash10-000t-0000090000-ca0e54439fc3a73869472021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chenodeoxycholylarginine 20V, Positive-QTOFsplash10-03di-4613390000-69967170c8107bdf24f92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chenodeoxycholylarginine 40V, Positive-QTOFsplash10-0007-9343000000-6d311eb433eaf540761d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chenodeoxycholylarginine 10V, Negative-QTOFsplash10-0002-0000090000-16d0edb68fc2dd3bd4942021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chenodeoxycholylarginine 20V, Negative-QTOFsplash10-0002-1000190000-905fccfa3509105596542021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chenodeoxycholylarginine 40V, Negative-QTOFsplash10-0006-9000200000-10461ea2fcda104afa792021-10-12Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
Biospecimen LocationsNot Available
Tissue Locations
  • Intestine
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]
  2. 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 ]