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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-08-30 20:07:43 UTC

Update Date

2022-11-15 17:47:03 UTC

HMDB ID

HMDB0242420

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Deoxycholyltyrosine

Description

Deoxycholyltyrosine 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. Deoxycholyltyrosine consists of the bile acid deoxycholic acid conjugated to the amino acid Tyrosine 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 Deoxycholyltyrosine, 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 ). Deoxycholyltyrosine 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


  Mrv1652308302122172D          

 40 44  0  0  0  0            999 V2000
    9.2792   -3.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -3.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -2.0305    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   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.8555    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   -2.0305    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   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -2.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847   -3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -2.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1371   -3.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937   -2.8555    0.0000 C   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
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 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
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 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 34 40  1  0  0  0  0
M  END

HMDB0242420
     RDKit          3D
Deoxycholyltyrosine
 89 93  0  0  0  0  0  0  0  0999 V2000
    1.1673   -2.0737    2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363   -1.3296    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -2.3642   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366   -2.8053   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7288   -1.7218   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4464   -0.5393   -0.6575 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0891   -2.0600   -0.1635 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1140   -1.0244   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7933   -0.7911    1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8435    0.2422    0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1844   -0.0559    0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7752    2.2368    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7315    3.2576    0.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4678    2.5631    1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1205   -0.6127   -1.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7411    1.4707    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1463    1.4275    0.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2725    0.0671    0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7961   -0.1150    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3844    0.4069   -0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9292    0.2412   -1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333   -1.1569   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 89  1  0
M  END


  Mrv1652308302122172D          

 40 44  0  0  0  0            999 V2000
    9.2792   -3.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -3.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -2.0305    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   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.8555    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   -2.0305    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   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -2.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847   -3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -2.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -0.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   -0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -1.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554   -0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -0.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -0.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -1.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374   -1.1429    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   -2.0305    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   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4227   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1371   -3.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937   -2.8555    0.0000 C   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  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 34 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242420

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C33H49NO6/c1-19(4-13-30(38)34-28(31(39)40)16-20-5-8-22(35)9-6-20)25-11-12-26-24-10-7-21-17-23(36)14-15-32(21,2)27(24)18-29(37)33(25,26)3/h5-6,8-9,19,21,23-29,35-37H,4,7,10-18H2,1-3H3,(H,34,38)(H,39,40)

> <INCHI_KEY>
NABZNAJLBCRTJM-UHFFFAOYSA-N

> <FORMULA>
C33H49NO6

> <MOLECULAR_WEIGHT>
555.756

> <EXACT_MASS>
555.355988302

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
63.373257726561725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
4.607501302333331

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.504646367885302

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6908586934935452

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3092817839470704

> <JCHEM_POLAR_SURFACE_AREA>
127.09000000000002

> <JCHEM_REFRACTIVITY>
153.09409999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242420
     RDKit          3D
Deoxycholyltyrosine
 89 93  0  0  0  0  0  0  0  0999 V2000
    1.1673   -2.0737    2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363   -1.3296    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -2.3642   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366   -2.8053   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7288   -1.7218   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4464   -0.5393   -0.6575 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0891   -2.0600   -0.1635 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1140   -1.0244   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7933   -0.7911    1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8435    0.2422    0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1844   -0.0559    0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1443    0.9269    0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7752    2.2368    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7315    3.2576    0.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4678    2.5631    1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5226    1.5861    1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0754   -1.4532   -1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9458   -2.5834   -1.8797 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1205   -0.6127   -1.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5214   -1.0093    0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7922   -0.1453    1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963    0.6939    1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018    0.8806    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0215    1.3190   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    2.3704    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0086    2.8313   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7823    1.8256   -1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2517    2.0484   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7411    1.4707    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1463    1.4275    0.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2725    0.0671    0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7961   -0.1150    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3844    0.4069   -0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1621   -0.4356   -1.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292    0.2412   -1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333   -1.1569   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072   -1.2756   -1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110   -1.0834   -2.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827   -0.3069   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1251    0.1878   -1.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8010   -1.5071    2.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809   -2.1703    2.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7852   -3.1129    1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049   -0.4658    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478   -2.0902   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916   -3.2952   -0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830   -3.4140    0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120   -3.5422   -1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4246   -3.0180    0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268   -0.0614   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2001   -1.7399    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0405   -0.4427    1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4673   -1.1094    0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1631    0.6431    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9792    3.7247   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191    3.6176    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4650    1.8122    1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9013   -1.0062   -2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -1.9792    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618    0.5094    2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554   -0.7274    2.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330    0.2692    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8838    1.6719    2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657    1.7429   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456    1.9122   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036    2.0702    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021    3.2631    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6258    3.1157    0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9465    3.7783   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6058    2.0304   -2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8742    1.7434   -1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3879    3.1670   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5113    2.1292    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3669    0.5649   -0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4806   -0.1432    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8745   -0.6882    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6218   -1.2313    0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2825    0.2783    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0107   -1.5052   -1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8537   -0.0690   -2.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2431   -0.1956   -1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8751    0.1952   -2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0306   -1.8607   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6015   -1.4079    0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -2.3282   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930   -1.8967   -3.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362    1.2279   -1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1728   -0.3840   -2.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090    0.2845   -1.2451 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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  8 17  1  0
 17 18  2  0
 17 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
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 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
 37 39  1  0
 39 40  1  0
 16 10  1  0
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 33 27  1  0
  1 41  1  0
  1 42  1  0
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  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
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 11 53  1  0
 12 54  1  0
 14 55  1  0
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 37 85  1  0
 38 86  1  0
 40 87  1  0
 40 88  1  0
 40 89  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  -6.100   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      15.988  -5.330   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      14.654  -6.100   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      15.988  -3.790   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  -3.790   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.320  -5.330   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  -3.790   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  -1.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.986  -3.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.825  -5.322   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.318  -5.642   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.548  -4.308   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.042  -3.988   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.011  -5.133   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.505  -4.812   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.029  -3.348   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.477  -3.028   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.953  -1.563   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.459  -1.243   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.077  -0.419   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.584  -0.739   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.060  -2.203   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.090  -1.059   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.566  -2.524   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.596  -1.379   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.103  -1.699   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.133  -0.555   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.579  -3.164   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.723  -2.133   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  -3.790   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  C   UNK     0      21.322  -3.790   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.322  -5.330   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      22.656  -6.100   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      19.989  -6.100   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.655  -5.330   0.000  0.00  0.00           C+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   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   34                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

COMPND    HMDB0242420
HETATM    1  C1  UNL     1       1.167  -2.074   2.001  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.936  -1.330   0.664  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.304  -2.364  -0.385  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.737  -2.805  -0.224  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.729  -1.722  -0.369  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.446  -0.539  -0.658  1.00  0.00           O  
HETATM    7  N1  UNL     1       5.089  -2.060  -0.163  1.00  0.00           N  
HETATM    8  C6  UNL     1       6.114  -1.024  -0.295  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.793  -0.791   1.022  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.843   0.242   0.972  1.00  0.00           C  
HETATM   11  C9  UNL     1       9.184  -0.056   0.757  1.00  0.00           C  
HETATM   12  C10 UNL     1      10.144   0.927   0.708  1.00  0.00           C  
HETATM   13  C11 UNL     1       9.775   2.237   0.875  1.00  0.00           C  
HETATM   14  O2  UNL     1      10.732   3.258   0.830  1.00  0.00           O  
HETATM   15  C12 UNL     1       8.468   2.563   1.088  1.00  0.00           C  
HETATM   16  C13 UNL     1       7.523   1.586   1.136  1.00  0.00           C  
HETATM   17  C14 UNL     1       7.075  -1.453  -1.324  1.00  0.00           C  
HETATM   18  O3  UNL     1       6.946  -2.583  -1.880  1.00  0.00           O  
HETATM   19  O4  UNL     1       8.120  -0.613  -1.681  1.00  0.00           O  
HETATM   20  C15 UNL     1      -0.521  -1.009   0.663  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.792  -0.145   1.892  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.996   0.694   1.527  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.802   0.881   0.070  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.022   1.319  -0.686  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.691   2.370   0.190  1.00  0.00           C  
HETATM   26  C21 UNL     1      -5.009   2.831  -0.315  1.00  0.00           C  
HETATM   27  C22 UNL     1      -5.782   1.826  -1.089  1.00  0.00           C  
HETATM   28  C23 UNL     1      -7.252   2.048  -0.848  1.00  0.00           C  
HETATM   29  C24 UNL     1      -7.741   1.471   0.444  1.00  0.00           C  
HETATM   30  O5  UNL     1      -9.146   1.428   0.365  1.00  0.00           O  
HETATM   31  C25 UNL     1      -7.273   0.067   0.695  1.00  0.00           C  
HETATM   32  C26 UNL     1      -5.796  -0.115   0.506  1.00  0.00           C  
HETATM   33  C27 UNL     1      -5.384   0.407  -0.827  1.00  0.00           C  
HETATM   34  C28 UNL     1      -6.162  -0.436  -1.858  1.00  0.00           C  
HETATM   35  C29 UNL     1      -3.929   0.241  -1.139  1.00  0.00           C  
HETATM   36  C30 UNL     1      -3.433  -1.157  -0.754  1.00  0.00           C  
HETATM   37  C31 UNL     1      -2.007  -1.276  -1.216  1.00  0.00           C  
HETATM   38  O6  UNL     1      -2.011  -1.083  -2.598  1.00  0.00           O  
HETATM   39  C32 UNL     1      -1.083  -0.307  -0.505  1.00  0.00           C  
HETATM   40  C33 UNL     1      -0.125   0.188  -1.540  1.00  0.00           C  
HETATM   41  H1  UNL     1       0.801  -1.507   2.859  1.00  0.00           H  
HETATM   42  H2  UNL     1       2.281  -2.170   2.171  1.00  0.00           H  
HETATM   43  H3  UNL     1       0.785  -3.113   1.933  1.00  0.00           H  
HETATM   44  H4  UNL     1       1.605  -0.466   0.705  1.00  0.00           H  
HETATM   45  H5  UNL     1       1.048  -2.090  -1.405  1.00  0.00           H  
HETATM   46  H6  UNL     1       0.692  -3.295  -0.177  1.00  0.00           H  
HETATM   47  H7  UNL     1       2.883  -3.414   0.695  1.00  0.00           H  
HETATM   48  H8  UNL     1       2.912  -3.542  -1.069  1.00  0.00           H  
HETATM   49  H9  UNL     1       5.425  -3.018   0.081  1.00  0.00           H  
HETATM   50  H10 UNL     1       5.627  -0.061  -0.578  1.00  0.00           H  
HETATM   51  H11 UNL     1       7.200  -1.740   1.438  1.00  0.00           H  
HETATM   52  H12 UNL     1       6.041  -0.443   1.773  1.00  0.00           H  
HETATM   53  H13 UNL     1       9.467  -1.109   0.630  1.00  0.00           H  
HETATM   54  H14 UNL     1      11.163   0.643   0.539  1.00  0.00           H  
HETATM   55  H15 UNL     1      10.979   3.725  -0.034  1.00  0.00           H  
HETATM   56  H16 UNL     1       8.219   3.618   1.216  1.00  0.00           H  
HETATM   57  H17 UNL     1       6.465   1.812   1.305  1.00  0.00           H  
HETATM   58  H18 UNL     1       8.901  -1.006  -2.195  1.00  0.00           H  
HETATM   59  H19 UNL     1      -1.057  -1.979   0.889  1.00  0.00           H  
HETATM   60  H20 UNL     1       0.062   0.509   2.150  1.00  0.00           H  
HETATM   61  H21 UNL     1      -1.055  -0.727   2.786  1.00  0.00           H  
HETATM   62  H22 UNL     1      -2.933   0.269   1.856  1.00  0.00           H  
HETATM   63  H23 UNL     1      -1.884   1.672   2.082  1.00  0.00           H  
HETATM   64  H24 UNL     1      -1.066   1.743  -0.006  1.00  0.00           H  
HETATM   65  H25 UNL     1      -2.646   1.912  -1.577  1.00  0.00           H  
HETATM   66  H26 UNL     1      -3.704   2.070   1.265  1.00  0.00           H  
HETATM   67  H27 UNL     1      -3.002   3.263   0.172  1.00  0.00           H  
HETATM   68  H28 UNL     1      -5.626   3.116   0.587  1.00  0.00           H  
HETATM   69  H29 UNL     1      -4.947   3.778  -0.908  1.00  0.00           H  
HETATM   70  H30 UNL     1      -5.606   2.030  -2.174  1.00  0.00           H  
HETATM   71  H31 UNL     1      -7.874   1.743  -1.711  1.00  0.00           H  
HETATM   72  H32 UNL     1      -7.388   3.167  -0.770  1.00  0.00           H  
HETATM   73  H33 UNL     1      -7.511   2.129   1.320  1.00  0.00           H  
HETATM   74  H34 UNL     1      -9.367   0.565  -0.077  1.00  0.00           H  
HETATM   75  H35 UNL     1      -7.481  -0.143   1.786  1.00  0.00           H  
HETATM   76  H36 UNL     1      -7.874  -0.688   0.147  1.00  0.00           H  
HETATM   77  H37 UNL     1      -5.622  -1.231   0.483  1.00  0.00           H  
HETATM   78  H38 UNL     1      -5.282   0.278   1.374  1.00  0.00           H  
HETATM   79  H39 UNL     1      -6.011  -1.505  -1.709  1.00  0.00           H  
HETATM   80  H40 UNL     1      -5.854  -0.069  -2.852  1.00  0.00           H  
HETATM   81  H41 UNL     1      -7.243  -0.196  -1.751  1.00  0.00           H  
HETATM   82  H42 UNL     1      -3.875   0.195  -2.274  1.00  0.00           H  
HETATM   83  H43 UNL     1      -4.031  -1.861  -1.373  1.00  0.00           H  
HETATM   84  H44 UNL     1      -3.602  -1.408   0.283  1.00  0.00           H  
HETATM   85  H45 UNL     1      -1.693  -2.328  -1.048  1.00  0.00           H  
HETATM   86  H46 UNL     1      -1.793  -1.897  -3.105  1.00  0.00           H  
HETATM   87  H47 UNL     1      -0.436   1.228  -1.871  1.00  0.00           H  
HETATM   88  H48 UNL     1      -0.173  -0.384  -2.514  1.00  0.00           H  
HETATM   89  H49 UNL     1       0.909   0.284  -1.245  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   20   44
CONECT    3    4   45   46
CONECT    4    5   47   48
CONECT    5    6    6    7
CONECT    7    8   49
CONECT    8    9   17   50
CONECT    9   10   51   52
CONECT   10   11   11   16
CONECT   11   12   53
CONECT   12   13   13   54
CONECT   13   14   15
CONECT   14   55
CONECT   15   16   16   56
CONECT   16   57
CONECT   17   18   18   19
CONECT   19   58
CONECT   20   21   39   59
CONECT   21   22   60   61
CONECT   22   23   62   63
CONECT   23   24   39   64
CONECT   24   25   35   65
CONECT   25   26   66   67
CONECT   26   27   68   69
CONECT   27   28   33   70
CONECT   28   29   71   72
CONECT   29   30   31   73
CONECT   30   74
CONECT   31   32   75   76
CONECT   32   33   77   78
CONECT   33   34   35
CONECT   34   79   80   81
CONECT   35   36   82
CONECT   36   37   83   84
CONECT   37   38   39   85
CONECT   38   86
CONECT   39   40
CONECT   40   87   88   89
END

HMDB0242420
     RDKit          3D
Deoxycholyltyrosine
 89 93  0  0  0  0  0  0  0  0999 V2000
    1.1673   -2.0737    2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363   -1.3296    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -2.3642   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366   -2.8053   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7288   -1.7218   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4464   -0.5393   -0.6575 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0891   -2.0600   -0.1635 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1140   -1.0244   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7933   -0.7911    1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8435    0.2422    0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1844   -0.0559    0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1443    0.9269    0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7752    2.2368    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7315    3.2576    0.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4678    2.5631    1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5226    1.5861    1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0754   -1.4532   -1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9458   -2.5834   -1.8797 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1205   -0.6127   -1.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5214   -1.0093    0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7922   -0.1453    1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963    0.6939    1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018    0.8806    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0215    1.3190   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    2.3704    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0086    2.8313   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7823    1.8256   -1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2517    2.0484   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7411    1.4707    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1463    1.4275    0.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2725    0.0671    0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7961   -0.1150    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3844    0.4069   -0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1621   -0.4356   -1.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292    0.2412   -1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333   -1.1569   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072   -1.2756   -1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110   -1.0834   -2.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827   -0.3069   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1251    0.1878   -1.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8010   -1.5071    2.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809   -2.1703    2.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7852   -3.1129    1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049   -0.4658    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478   -2.0902   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916   -3.2952   -0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830   -3.4140    0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120   -3.5422   -1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4246   -3.0180    0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268   -0.0614   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2001   -1.7399    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4806   -0.1432    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8745   -0.6882    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6218   -1.2313    0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2825    0.2783    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0107   -1.5052   -1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8537   -0.0690   -2.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2431   -0.1956   -1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Deoxycholyltyrosine	MeSH

Chemical Formula

C₃₃H₄₉NO₆

Average Molecular Weight

555.756

Monoisotopic Molecular Weight

555.355988302

IUPAC Name

2-(4-{5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

2-(4-{5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)-3-(4-hydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C

InChI Identifier

InChI=1S/C33H49NO6/c1-19(4-13-30(38)34-28(31(39)40)16-20-5-8-22(35)9-6-20)25-11-12-26-24-10-7-21-17-23(36)14-15-32(21,2)27(24)18-29(37)33(25,26)3/h5-6,8-9,19,21,23-29,35-37H,4,7,10-18H2,1-3H3,(H,34,38)(H,39,40)

InChI Key

NABZNAJLBCRTJM-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
Tyrosine or derivatives
Hydroxysteroid
12-hydroxysteroid
3-hydroxysteroid
Phenylalanine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
3-phenylpropanoic-acid
Amphetamine or derivatives
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Cyclic alcohol
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
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
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	3.96	ALOGPS
logP	4.61	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	3.69	ChemAxon
pKa (Strongest Basic)	-0.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.09 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	153.09 m³·mol⁻¹	ChemAxon
Polarizability	63.37 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	254.708	30932474
DeepCCS	[M+Na]+	230.132	30932474
AllCCS	[M+H]+	235.7	32859911
AllCCS	[M+H-H2O]+	234.6	32859911
AllCCS	[M+NH4]+	236.7	32859911
AllCCS	[M+Na]+	237.0	32859911
AllCCS	[M-H]-	217.1	32859911
AllCCS	[M+Na-2H]-	220.2	32859911
AllCCS	[M+HCOO]-	223.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Deoxycholyltyrosine	CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	3881.1	Standard polar	33892256
Deoxycholyltyrosine	CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	3356.3	Standard non polar	33892256
Deoxycholyltyrosine	CC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	5024.7	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycholyltyrosine 10V, Positive-QTOF	splash10-0a4r-0100190000-f32ca760d9aeca1ccbeb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycholyltyrosine 20V, Positive-QTOF	splash10-000i-0903260000-afe94e32b704fcff3fb5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycholyltyrosine 40V, Positive-QTOF	splash10-052n-6901010000-5e663cee1f741d049f0d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycholyltyrosine 10V, Negative-QTOF	splash10-0udi-0000090000-f1cf5cd32f45f1f3d7bc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycholyltyrosine 20V, Negative-QTOF	splash10-0udi-1401190000-7fc45cd35e1677b83f58	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycholyltyrosine 40V, Negative-QTOF	splash10-0ukc-7304920000-db6bbab557f02eac2186	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

28716562

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71333008

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 Deoxycholyltyrosine (HMDB0242420)

MOL for HMDB0242420 (Deoxycholyltyrosine)

3D MOL for HMDB0242420 (Deoxycholyltyrosine)

3D SDF for HMDB0242420 (Deoxycholyltyrosine)

3D-SDF for HMDB0242420 (Deoxycholyltyrosine)

PDB for HMDB0242420 (Deoxycholyltyrosine)

3D PDB for HMDB0242420 (Deoxycholyltyrosine)

SMILES for HMDB0242420 (Deoxycholyltyrosine)

INCHI for HMDB0242420 (Deoxycholyltyrosine)

Structure for HMDB0242420 (Deoxycholyltyrosine)

3D Structure for HMDB0242420 (Deoxycholyltyrosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra