MiMeDB: Showing metabocard for Chenodeoxycholylglycine (MMDBc0057237)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-11-10 23:34:57 UTC

Update Date

2024-04-30 20:56:42 UTC

Metabolite ID

MMDBc0057237

Metabolite Identification

Common Name

Chenodeoxycholylglycine

Description

NULL

Structure

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


  Mrv1533004231518372D          

 32 35  0  0  0  0            999 V2000
    4.9924   -0.7930    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
    5.7069   -2.0305    0.0000 C   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
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    7.1358   -2.8555    0.0000 O   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
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 31 32  1  0  0  0  0
M  END

HMDB0242392
     RDKit          3D
Chenodeoxycholylglycine
 75 78  0  0  0  0  0  0  0  0999 V2000
    1.6629   -1.8262    1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4404    0.1195   -0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2333    0.6956   -1.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6618    1.0476   -2.7528 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6098    0.8828   -1.6163 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004231518372D          

 32 35  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0057237

> <DATABASE_NAME>
MIME

> <SMILES>
CC(CCC(=O)NCC(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)

> <INCHI_KEY>
GHCZAUBVMUEKKP-UHFFFAOYSA-N

> <FORMULA>
C26H43NO5

> <MOLECULAR_WEIGHT>
449.632

> <EXACT_MASS>
449.314123489

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
51.889546418708626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}pentanamido)acetic acid

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.608022284

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.791653018199504

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7732907141500656

> <JCHEM_PKA_STRONGEST_BASIC>
-0.48930218820632587

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
122.07729999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycochenodeoxycholic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242392
     RDKit          3D
Chenodeoxycholylglycine
 75 78  0  0  0  0  0  0  0  0999 V2000
    1.6629   -1.8262    1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273   -1.2181    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7963   -1.1113    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482   -0.5236   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0934   -0.4758   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4615   -0.8797    1.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0509    0.0488   -0.9498 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    0.1195   -0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2333    0.6956   -1.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6618    1.0476   -2.7528 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6098    0.8828   -1.6163 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319    0.0946   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9837    1.1607    0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838    1.7100    1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941    0.6483    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7427    1.0205    0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671    1.0942    1.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    2.4140    2.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7981    0.7499    1.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918   -0.3682    0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6158   -0.7996    1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4947   -0.5558   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6894   -1.2793    0.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9123   -1.0032   -1.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4126   -1.0568   -1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580    0.0101   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4075    1.3262   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3513    0.1000   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6390   -1.2110   -0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494   -0.9707   -1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146    0.2171   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554    1.3821   -1.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537   -2.6743    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169   -2.3485    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -1.1739    2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576   -1.9731   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361   -2.1168    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656   -0.5353    1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5457   -1.1134   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3837    0.5559   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7515    0.3991   -1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5953    0.7430    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8700   -0.8787   -0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2058    0.2253   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474    0.4020   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    0.8674    1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469    2.0561    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093    2.6974    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084    1.7587    2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3055   -0.1945    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645    2.0513    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803    0.4718    2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0470    2.9065    2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800    0.3217    2.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4912    1.6182    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5489   -1.2378    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7139   -1.8720    1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0347   -0.2262    2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8034    0.5115   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1658   -0.7876    0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3355   -0.4005   -2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2931   -2.0456   -1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0392   -0.8486   -2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1066   -2.0745   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748    1.9361   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6294    1.9584   -1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1921    1.2080   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2072    0.5028   -1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857   -1.9879   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -1.6262    0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702   -1.9190   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750   -0.7938   -2.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    1.7048   -1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964    1.0483   -2.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1109    2.2747   -1.1603 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  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 12  1  0
 31 15  1  0
 28 16  1  0
 26 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
 27 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 32 73  1  0
 32 74  1  0
 32 75  1  0
M  END

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       9.319  -1.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.319  -3.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.653  -3.790   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.987  -3.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.320  -3.790   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.320  -5.330   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      14.654  -3.020   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      15.988  -3.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.321  -3.020   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      18.655  -3.790   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      17.321  -1.480   0.000  0.00  0.00           O+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  O   UNK     0       3.487  -6.597   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.505  -4.812   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.029  -3.348   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.477  -3.028   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.953  -1.563   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.459  -1.243   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.077  -0.419   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.584  -0.739   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.060  -2.203   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.090  -1.059   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.566  -2.524   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.596  -1.379   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.103  -1.699   0.000  0.00  0.00           C+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
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    2   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                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0242392
HETATM    1  C1  UNL     1       1.663  -1.826   1.479  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.327  -1.218   0.264  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.796  -1.111   0.606  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.648  -0.524  -0.479  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.093  -0.476  -0.049  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.461  -0.880   1.062  1.00  0.00           O  
HETATM    7  N1  UNL     1       7.051   0.049  -0.950  1.00  0.00           N  
HETATM    8  C6  UNL     1       8.440   0.119  -0.595  1.00  0.00           C  
HETATM    9  C7  UNL     1       9.233   0.696  -1.686  1.00  0.00           C  
HETATM   10  O2  UNL     1       8.662   1.048  -2.753  1.00  0.00           O  
HETATM   11  O3  UNL     1      10.610   0.883  -1.616  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.832   0.095  -0.147  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.984   1.161   0.886  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.584   1.710   1.198  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.294   0.648   0.652  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.743   1.020   0.462  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.367   1.094   1.799  1.00  0.00           C  
HETATM   18  O4  UNL     1      -2.206   2.414   2.287  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.798   0.750   1.913  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.192  -0.368   0.969  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.616  -0.800   1.164  1.00  0.00           C  
HETATM   22  C17 UNL     1      -6.495  -0.556  -0.023  1.00  0.00           C  
HETATM   23  O5  UNL     1      -7.689  -1.279   0.208  1.00  0.00           O  
HETATM   24  C18 UNL     1      -5.912  -1.003  -1.323  1.00  0.00           C  
HETATM   25  C19 UNL     1      -4.413  -1.057  -1.334  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.858   0.010  -0.421  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.407   1.326  -0.881  1.00  0.00           C  
HETATM   28  C22 UNL     1      -2.351   0.100  -0.534  1.00  0.00           C  
HETATM   29  C23 UNL     1      -1.639  -1.211  -0.512  1.00  0.00           C  
HETATM   30  C24 UNL     1      -0.249  -0.971  -1.131  1.00  0.00           C  
HETATM   31  C25 UNL     1       0.415   0.217  -0.582  1.00  0.00           C  
HETATM   32  C26 UNL     1       0.355   1.382  -1.576  1.00  0.00           C  
HETATM   33  H1  UNL     1       2.354  -2.674   1.781  1.00  0.00           H  
HETATM   34  H2  UNL     1       0.717  -2.348   1.231  1.00  0.00           H  
HETATM   35  H3  UNL     1       1.636  -1.174   2.349  1.00  0.00           H  
HETATM   36  H4  UNL     1       2.258  -1.973  -0.543  1.00  0.00           H  
HETATM   37  H5  UNL     1       4.236  -2.117   0.831  1.00  0.00           H  
HETATM   38  H6  UNL     1       3.966  -0.535   1.556  1.00  0.00           H  
HETATM   39  H7  UNL     1       4.546  -1.113  -1.411  1.00  0.00           H  
HETATM   40  H8  UNL     1       4.384   0.556  -0.659  1.00  0.00           H  
HETATM   41  H9  UNL     1       6.752   0.399  -1.907  1.00  0.00           H  
HETATM   42  H10 UNL     1       8.595   0.743   0.328  1.00  0.00           H  
HETATM   43  H11 UNL     1       8.870  -0.879  -0.339  1.00  0.00           H  
HETATM   44  H12 UNL     1      11.206   0.225  -1.122  1.00  0.00           H  
HETATM   45  H13 UNL     1       2.447   0.402  -1.038  1.00  0.00           H  
HETATM   46  H14 UNL     1       2.510   0.867   1.793  1.00  0.00           H  
HETATM   47  H15 UNL     1       2.547   2.056   0.484  1.00  0.00           H  
HETATM   48  H16 UNL     1       0.409   2.697   0.772  1.00  0.00           H  
HETATM   49  H17 UNL     1       0.508   1.759   2.302  1.00  0.00           H  
HETATM   50  H18 UNL     1      -0.306  -0.195   1.373  1.00  0.00           H  
HETATM   51  H19 UNL     1      -1.765   2.051   0.001  1.00  0.00           H  
HETATM   52  H20 UNL     1      -1.780   0.472   2.539  1.00  0.00           H  
HETATM   53  H21 UNL     1      -3.047   2.907   2.275  1.00  0.00           H  
HETATM   54  H22 UNL     1      -3.980   0.322   2.946  1.00  0.00           H  
HETATM   55  H23 UNL     1      -4.491   1.618   1.867  1.00  0.00           H  
HETATM   56  H24 UNL     1      -3.549  -1.238   1.253  1.00  0.00           H  
HETATM   57  H25 UNL     1      -5.714  -1.872   1.436  1.00  0.00           H  
HETATM   58  H26 UNL     1      -6.035  -0.226   2.020  1.00  0.00           H  
HETATM   59  H27 UNL     1      -6.803   0.511  -0.022  1.00  0.00           H  
HETATM   60  H28 UNL     1      -8.166  -0.788   0.948  1.00  0.00           H  
HETATM   61  H29 UNL     1      -6.336  -0.401  -2.175  1.00  0.00           H  
HETATM   62  H30 UNL     1      -6.293  -2.046  -1.538  1.00  0.00           H  
HETATM   63  H31 UNL     1      -4.039  -0.849  -2.354  1.00  0.00           H  
HETATM   64  H32 UNL     1      -4.107  -2.074  -1.032  1.00  0.00           H  
HETATM   65  H33 UNL     1      -4.875   1.936  -0.104  1.00  0.00           H  
HETATM   66  H34 UNL     1      -3.629   1.958  -1.361  1.00  0.00           H  
HETATM   67  H35 UNL     1      -5.192   1.208  -1.682  1.00  0.00           H  
HETATM   68  H36 UNL     1      -2.207   0.503  -1.578  1.00  0.00           H  
HETATM   69  H37 UNL     1      -2.086  -1.988  -1.171  1.00  0.00           H  
HETATM   70  H38 UNL     1      -1.450  -1.626   0.497  1.00  0.00           H  
HETATM   71  H39 UNL     1       0.270  -1.919  -1.083  1.00  0.00           H  
HETATM   72  H40 UNL     1      -0.475  -0.794  -2.224  1.00  0.00           H  
HETATM   73  H41 UNL     1       1.396   1.705  -1.884  1.00  0.00           H  
HETATM   74  H42 UNL     1      -0.096   1.048  -2.555  1.00  0.00           H  
HETATM   75  H43 UNL     1      -0.111   2.275  -1.160  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   12   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6    6    7
CONECT    7    8   41
CONECT    8    9   42   43
CONECT    9   10   10   11
CONECT   11   44
CONECT   12   13   31   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   31   50
CONECT   16   17   28   51
CONECT   17   18   19   52
CONECT   18   53
CONECT   19   20   54   55
CONECT   20   21   26   56
CONECT   21   22   57   58
CONECT   22   23   24   59
CONECT   23   60
CONECT   24   25   61   62
CONECT   25   26   63   64
CONECT   26   27   28
CONECT   27   65   66   67
CONECT   28   29   68
CONECT   29   30   69   70
CONECT   30   31   71   72
CONECT   31   32
CONECT   32   73   74   75
END

HMDB0242392
     RDKit          3D
Chenodeoxycholylglycine
 75 78  0  0  0  0  0  0  0  0999 V2000
    1.6629   -1.8262    1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273   -1.2181    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7963   -1.1113    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482   -0.5236   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0934   -0.4758   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4615   -0.8797    1.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0509    0.0488   -0.9498 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    0.1195   -0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2333    0.6956   -1.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6618    1.0476   -2.7528 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6098    0.8828   -1.6163 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319    0.0946   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9837    1.1607    0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838    1.7100    1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941    0.6483    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7427    1.0205    0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671    1.0942    1.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    2.4140    2.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7981    0.7499    1.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918   -0.3682    0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6158   -0.7996    1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4947   -0.5558   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6894   -1.2793    0.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9123   -1.0032   -1.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4126   -1.0568   -1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580    0.0101   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4075    1.3262   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3513    0.1000   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6390   -1.2110   -0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494   -0.9707   -1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146    0.2171   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554    1.3821   -1.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537   -2.6743    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169   -2.3485    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -1.1739    2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576   -1.9731   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361   -2.1168    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656   -0.5353    1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5457   -1.1134   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3837    0.5559   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7515    0.3991   -1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5953    0.7430    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8700   -0.8787   -0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2058    0.2253   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474    0.4020   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    0.8674    1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469    2.0561    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093    2.6974    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084    1.7587    2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3055   -0.1945    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645    2.0513    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803    0.4718    2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0470    2.9065    2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800    0.3217    2.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4912    1.6182    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5489   -1.2378    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7139   -1.8720    1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0347   -0.2262    2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8034    0.5115   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1658   -0.7876    0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3355   -0.4005   -2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2931   -2.0456   -1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0392   -0.8486   -2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1066   -2.0745   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748    1.9361   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6294    1.9584   -1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1921    1.2080   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2072    0.5028   -1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857   -1.9879   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -1.6262    0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702   -1.9190   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750   -0.7938   -2.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    1.7048   -1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964    1.0483   -2.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1109    2.2747   -1.1603 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  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 12  1  0
 31 15  1  0
 28 16  1  0
 26 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
 27 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 32 73  1  0
 32 74  1  0
 32 75  1  0
M  END

Synonyms

Value	Source
2-[(4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl}-1-hydroxypentylidene)amino]acetate	Generator
Glycine ursodeoxycholic acid	MeSH, HMDB
Glycoursodeoxycholic acid	MeSH, HMDB
2-[(4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-1-hydroxypentylidene)amino]acetate	Generator, HMDB
Glycoursodeoxycholate	Generator, HMDB
Chenodeoxycholylglycine	HMDB
Gly-Chenodeoxycho	HMDB
Gly-CDCA	HMDB
Glycochenodeoxycholic acid	HMDB
Glycochenodeoxycholate	HMDB

Molecular Formula

C₂₆H₄₃NO₅

Average Mass

449.632

Monoisotopic Mass

449.314123489

IUPAC Name

2-(4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}pentanamido)acetic acid

Traditional Name

glycochenodeoxycholic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(=O)NCC(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)

InChI Key

GHCZAUBVMUEKKP-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
3-hydroxysteroid
7-hydroxysteroid
Hydroxysteroid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid or derivatives
Fatty acyl
Fatty amide
N-acyl-amine
Cyclic alcohol
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Alcohol
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0079 g/L	ALOGPS
logP	2.4	ALOGPS
logP	2.61	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.77	ChemAxon
pKa (Strongest Basic)	-0.49	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	106.86 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	122.08 m³·mol⁻¹	ChemAxon
Polarizability	51.89 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-003u-1223900000-3350cb54efde717c988c	2021-09-23	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ue9-0000900000-2a4d946db77fcfab0e9c	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08gv-4319600000-48d6b0bd21595df5aa8b	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066s-9142000000-337965ce39e2ae3f0648	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000900000-9c8720c88dcc5ed55fa7	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000t-1001900000-2bc798e522a0b6147a61	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-9003100000-93b7723cdc53cd4e35ce	2021-10-12	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Intestine

Tissue Locations

Intestine

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites
Bacteria	Bacteroidetes	4	Human feces; Human stool; Human urine; Human
Bacteria	Actinobacteria	4	Human feces; Human ; Human saliva; Human supragingival plaque; Human stool
Bacteria	Firmicutes	8	Human ; Human feces; Human stool; Human saliva; Human urine

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Intestine	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0258060

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

25982

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

27929

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

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 Chenodeoxycholylglycine (MMDBc0057237)

MOL for #<Metabolite:0x0000556b6a4cd828>

3D MOL for #<Metabolite:0x0000556b6a4cd828>

3D SDF for #<Metabolite:0x0000556b6a4cd828>

3D-SDF for #<Metabolite:0x0000556b6a4cd828>

PDB for #<Metabolite:0x0000556b6a4cd828>

3D PDB for #<Metabolite:0x0000556b6a4cd828>

SMILES for #<Metabolite:0x0000556b6a4cd828>

INCHI for #<Metabolite:0x0000556b6a4cd828>

Structure for #<Metabolite:0x0000556b6a4cd828>

3D Structure for #<Metabolite:0x0000556b6a4cd828>