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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-10-01 18:04:37 UTC

Update Date

2021-10-01 18:04:37 UTC

HMDB ID

HMDB0304944

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Glycohyodeoxycholic acid

Description

13042-33-6 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. 13042-33-6 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

  Mrv1533004171523492D          

 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
    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
    7.8503   -1.6180    0.0000 N   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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792   -0.7930    0.0000 O   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
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    3.3847   -3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 12 31  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

HMDB0304944
     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1533004171523492D          

 32 35  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0304944

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(=O)NCC(O)=O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C

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

> <INCHI_KEY>
SPOIYSFQOFYOFZ-UHFFFAOYSA-N

> <FORMULA>
C26H43NO5

> <MOLECULAR_WEIGHT>
449.632

> <EXACT_MASS>
449.314123489

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.03860649487645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}pentanamido)acetic acid

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.608022284

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.724731748800355

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7732693914908837

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4837474864577072

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
122.0773

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycohyodeoxycholic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304944
     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
    3.4107    0.9137   -1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138   -0.3754   -1.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807   -1.5367   -1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171   -1.9805   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7821   -1.1490   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1408   -0.1467   -1.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6286   -1.4858    0.6575 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7679   -0.6639    0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4542    0.7526    1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2762    1.1726    1.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4673    1.6627    1.4785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8190   -0.6763   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509   -2.0401   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363   -2.0820    0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -0.6495    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517   -0.3777    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063    0.8433    1.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5165    0.8059    2.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335    1.9339    2.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319    0.9835    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6164    1.0462    0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2932    1.1764   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4005    2.5293   -0.8865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6819    0.4127   -1.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1727    0.4256   -1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938   -0.0608   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3709   -1.3935   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2278   -0.2881   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250    0.7599   -1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0436    0.5004   -1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205    0.1944    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688    1.4605    0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016    1.7897   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719    1.0293   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    1.1610   -2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512   -0.2098   -2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1173   -1.2495   -2.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.4016   -2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0616   -2.9487   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734   -2.3376    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3777   -2.3234    1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2790   -1.0523    1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325   -0.7071    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3264    2.6314    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.7833    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981   -2.8561   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772   -2.1289   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499   -2.7012    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906   -2.5927    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140   -0.4060    1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354   -1.2420    1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    0.8407    2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249    1.7612    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8464   -0.0824    2.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1616    2.6840    2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7734    1.9676    0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0470    0.2151    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8695    1.9766    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3500    0.8003   -0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2486    2.7138   -1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9971    0.9135   -2.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0699   -0.6362   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335    1.4711   -1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8367   -0.2435   -2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290   -2.0122   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4239   -1.3141    0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647   -1.9902    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760   -1.2572   -0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664    1.7699   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9440    0.6980   -2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1078   -0.3058   -2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096    1.4117   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748    2.3203    0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    1.4271    1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999    1.5322    1.7244 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
 18 19  1  0
 18 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
 17 53  1  0
 18 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                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-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  C   UNK     0       1.505  -4.812   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.475  -5.957   0.000  0.00  0.00           O+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                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   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    HMDB0304944
HETATM    1  C1  UNL     1       3.411   0.914  -1.176  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.714  -0.375  -1.364  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.581  -1.537  -1.693  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.617  -1.981  -0.765  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.782  -1.149  -0.475  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.141  -0.147  -1.119  1.00  0.00           O  
HETATM    7  N1  UNL     1       6.629  -1.486   0.657  1.00  0.00           N  
HETATM    8  C6  UNL     1       7.768  -0.664   0.925  1.00  0.00           C  
HETATM    9  C7  UNL     1       7.454   0.753   1.209  1.00  0.00           C  
HETATM   10  O2  UNL     1       6.276   1.173   1.215  1.00  0.00           O  
HETATM   11  O3  UNL     1       8.467   1.663   1.478  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.819  -0.676  -0.175  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.151  -2.040  -0.409  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.136  -2.082   0.696  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.208  -0.649   0.953  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.652  -0.378   1.006  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.006   0.843   1.822  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.517   0.806   2.044  1.00  0.00           C  
HETATM   19  O4  UNL     1      -3.833   1.934   2.798  1.00  0.00           O  
HETATM   20  C15 UNL     1      -4.132   0.983   0.682  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.616   1.046   0.769  1.00  0.00           C  
HETATM   22  C17 UNL     1      -6.293   1.176  -0.549  1.00  0.00           C  
HETATM   23  O5  UNL     1      -6.400   2.529  -0.886  1.00  0.00           O  
HETATM   24  C18 UNL     1      -5.682   0.413  -1.664  1.00  0.00           C  
HETATM   25  C19 UNL     1      -4.173   0.426  -1.675  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.694  -0.061  -0.300  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.371  -1.393  -0.078  1.00  0.00           C  
HETATM   28  C22 UNL     1      -2.228  -0.288  -0.360  1.00  0.00           C  
HETATM   29  C23 UNL     1      -1.525   0.760  -1.182  1.00  0.00           C  
HETATM   30  C24 UNL     1      -0.044   0.500  -1.280  1.00  0.00           C  
HETATM   31  C25 UNL     1       0.620   0.194   0.005  1.00  0.00           C  
HETATM   32  C26 UNL     1       1.069   1.460   0.755  1.00  0.00           C  
HETATM   33  H1  UNL     1       2.702   1.790  -1.186  1.00  0.00           H  
HETATM   34  H2  UNL     1       3.972   1.029  -0.240  1.00  0.00           H  
HETATM   35  H3  UNL     1       4.096   1.161  -2.035  1.00  0.00           H  
HETATM   36  H4  UNL     1       2.051  -0.210  -2.286  1.00  0.00           H  
HETATM   37  H5  UNL     1       4.117  -1.249  -2.663  1.00  0.00           H  
HETATM   38  H6  UNL     1       2.913  -2.402  -2.035  1.00  0.00           H  
HETATM   39  H7  UNL     1       5.062  -2.949  -1.202  1.00  0.00           H  
HETATM   40  H8  UNL     1       4.173  -2.338   0.226  1.00  0.00           H  
HETATM   41  H9  UNL     1       6.378  -2.323   1.245  1.00  0.00           H  
HETATM   42  H10 UNL     1       8.279  -1.052   1.853  1.00  0.00           H  
HETATM   43  H11 UNL     1       8.533  -0.707   0.117  1.00  0.00           H  
HETATM   44  H12 UNL     1       8.326   2.631   1.197  1.00  0.00           H  
HETATM   45  H13 UNL     1       2.408  -0.783   0.750  1.00  0.00           H  
HETATM   46  H14 UNL     1       1.898  -2.856  -0.328  1.00  0.00           H  
HETATM   47  H15 UNL     1       0.677  -2.129  -1.383  1.00  0.00           H  
HETATM   48  H16 UNL     1      -0.750  -2.701   0.442  1.00  0.00           H  
HETATM   49  H17 UNL     1       0.591  -2.593   1.592  1.00  0.00           H  
HETATM   50  H18 UNL     1       0.214  -0.406   1.982  1.00  0.00           H  
HETATM   51  H19 UNL     1      -2.135  -1.242   1.535  1.00  0.00           H  
HETATM   52  H20 UNL     1      -1.510   0.841   2.809  1.00  0.00           H  
HETATM   53  H21 UNL     1      -1.825   1.761   1.230  1.00  0.00           H  
HETATM   54  H22 UNL     1      -3.846  -0.082   2.579  1.00  0.00           H  
HETATM   55  H23 UNL     1      -4.162   2.684   2.229  1.00  0.00           H  
HETATM   56  H24 UNL     1      -3.773   1.968   0.296  1.00  0.00           H  
HETATM   57  H25 UNL     1      -6.047   0.215   1.402  1.00  0.00           H  
HETATM   58  H26 UNL     1      -5.869   1.977   1.361  1.00  0.00           H  
HETATM   59  H27 UNL     1      -7.350   0.800  -0.423  1.00  0.00           H  
HETATM   60  H28 UNL     1      -6.249   2.714  -1.828  1.00  0.00           H  
HETATM   61  H29 UNL     1      -5.997   0.913  -2.628  1.00  0.00           H  
HETATM   62  H30 UNL     1      -6.070  -0.636  -1.760  1.00  0.00           H  
HETATM   63  H31 UNL     1      -3.833   1.471  -1.832  1.00  0.00           H  
HETATM   64  H32 UNL     1      -3.837  -0.243  -2.481  1.00  0.00           H  
HETATM   65  H33 UNL     1      -4.329  -2.012  -1.000  1.00  0.00           H  
HETATM   66  H34 UNL     1      -5.424  -1.314   0.205  1.00  0.00           H  
HETATM   67  H35 UNL     1      -3.865  -1.990   0.711  1.00  0.00           H  
HETATM   68  H36 UNL     1      -2.076  -1.257  -0.921  1.00  0.00           H  
HETATM   69  H37 UNL     1      -1.766   1.770  -0.803  1.00  0.00           H  
HETATM   70  H38 UNL     1      -1.944   0.698  -2.207  1.00  0.00           H  
HETATM   71  H39 UNL     1       0.108  -0.306  -2.043  1.00  0.00           H  
HETATM   72  H40 UNL     1       0.410   1.412  -1.711  1.00  0.00           H  
HETATM   73  H41 UNL     1       0.875   2.320   0.112  1.00  0.00           H  
HETATM   74  H42 UNL     1       2.115   1.427   1.059  1.00  0.00           H  
HETATM   75  H43 UNL     1       0.500   1.532   1.724  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   52   53
CONECT   18   19   20   54
CONECT   19   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

HMDB0304944
     RDKit          3D

75 78  0  0  0  0  0  0  0  0999 V2000
    3.4107    0.9137   -1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138   -0.3754   -1.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807   -1.5367   -1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171   -1.9805   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7821   -1.1490   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1408   -0.1467   -1.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6286   -1.4858    0.6575 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7679   -0.6639    0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4542    0.7526    1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2762    1.1726    1.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4673    1.6627    1.4785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8190   -0.6763   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509   -2.0401   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363   -2.0820    0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -0.6495    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517   -0.3777    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063    0.8433    1.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5165    0.8059    2.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335    1.9339    2.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319    0.9835    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6164    1.0462    0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2932    1.1764   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4005    2.5293   -0.8865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6819    0.4127   -1.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1727    0.4256   -1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938   -0.0608   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3709   -1.3935   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2278   -0.2881   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250    0.7599   -1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0436    0.5004   -1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205    0.1944    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688    1.4605    0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016    1.7897   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719    1.0293   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    1.1610   -2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512   -0.2098   -2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1173   -1.2495   -2.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.4016   -2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0616   -2.9487   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734   -2.3376    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3777   -2.3234    1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2790   -1.0523    1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325   -0.7071    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3264    2.6314    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.7833    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981   -2.8561   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772   -2.1289   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499   -2.7012    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906   -2.5927    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140   -0.4060    1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354   -1.2420    1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    0.8407    2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249    1.7612    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8464   -0.0824    2.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1616    2.6840    2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7734    1.9676    0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0470    0.2151    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8695    1.9766    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3500    0.8003   -0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2486    2.7138   -1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9971    0.9135   -2.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0699   -0.6362   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335    1.4711   -1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8367   -0.2435   -2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290   -2.0122   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4239   -1.3141    0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647   -1.9902    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760   -1.2572   -0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664    1.7699   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9440    0.6980   -2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1078   -0.3058   -2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096    1.4117   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748    2.3203    0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    1.4271    1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999    1.5322    1.7244 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
 18 19  1  0
 18 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
 17 53  1  0
 18 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

View in JSmol View Stereo Labels

Synonyms

Value	Source
Glycohyodeoxycholic acid	MeSH
2-[(4-{5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-1-hydroxypentylidene)amino]acetate	Generator

Chemical Formula

C₂₆H₄₃NO₅

Average Molecular Weight

449.632

Monoisotopic Molecular Weight

449.314123489

IUPAC Name

2-(4-{5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}pentanamido)acetic acid

Traditional Name

glycohyodeoxycholic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(=O)NCC(O)=O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C

InChI Identifier

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

InChI Key

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.36	ALOGPS
logP	2.61	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.77	ChemAxon
pKa (Strongest Basic)	-1.5	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	52.04 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	212.368	32859911
AllCCS	[M+H-H2O]+	210.615	32859911
AllCCS	[M+Na]+	214.424	32859911
AllCCS	[M+NH4]+	213.968	32859911
AllCCS	[M-H]-	205.325	32859911
AllCCS	[M+Na-2H]-	207.316	32859911
AllCCS	[M+HCOO]-	209.658	32859911
DeepCCS	[M-2H]-	234.491	30932474
DeepCCS	[M+Na]+	209.719	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glycohyodeoxycholic acid,1TMS,isomer #1	CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C	3950.7	Semi standard non polar	33892256
Glycohyodeoxycholic acid,1TMS,isomer #1	CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C	3721.9	Standard non polar	33892256
Glycohyodeoxycholic acid,1TMS,isomer #1	CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C	4466.6	Standard polar	33892256
Glycohyodeoxycholic acid,1TMS,isomer #2	CC(CCC(=O)NCC(=O)O)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O)CCC4(C)C3CCC12C	4011.8	Semi standard non polar	33892256
Glycohyodeoxycholic acid,1TMS,isomer #2	CC(CCC(=O)NCC(=O)O)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O)CCC4(C)C3CCC12C	3578.8	Standard non polar	33892256
Glycohyodeoxycholic acid,1TMS,isomer #2	CC(CCC(=O)NCC(=O)O)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O)CCC4(C)C3CCC12C	4458.5	Standard polar	33892256
Glycohyodeoxycholic acid,1TMS,isomer #3	CC(CCC(=O)NCC(=O)O)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	4021.1	Semi standard non polar	33892256
Glycohyodeoxycholic acid,1TMS,isomer #3	CC(CCC(=O)NCC(=O)O)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3683.5	Standard non polar	33892256
Glycohyodeoxycholic acid,1TMS,isomer #3	CC(CCC(=O)NCC(=O)O)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	4457.6	Standard polar	33892256
Glycohyodeoxycholic acid,1TMS,isomer #4	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C	3948.4	Semi standard non polar	33892256
Glycohyodeoxycholic acid,1TMS,isomer #4	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C	3791.0	Standard non polar	33892256
Glycohyodeoxycholic acid,1TMS,isomer #4	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C	4490.6	Standard polar	33892256
Glycohyodeoxycholic acid,2TMS,isomer #1	CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O)CCC4(C)C3CCC12C	3951.4	Semi standard non polar	33892256
Glycohyodeoxycholic acid,2TMS,isomer #1	CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O)CCC4(C)C3CCC12C	3688.4	Standard non polar	33892256
Glycohyodeoxycholic acid,2TMS,isomer #1	CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O)CCC4(C)C3CCC12C	4406.0	Standard polar	33892256
Glycohyodeoxycholic acid,2TMS,isomer #2	CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	4004.2	Semi standard non polar	33892256
Glycohyodeoxycholic acid,2TMS,isomer #2	CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3794.3	Standard non polar	33892256
Glycohyodeoxycholic acid,2TMS,isomer #2	CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	4406.3	Standard polar	33892256
Glycohyodeoxycholic acid,2TMS,isomer #3	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C	3969.5	Semi standard non polar	33892256
Glycohyodeoxycholic acid,2TMS,isomer #3	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C	3852.8	Standard non polar	33892256
Glycohyodeoxycholic acid,2TMS,isomer #3	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C	4459.7	Standard polar	33892256
Glycohyodeoxycholic acid,2TMS,isomer #4	CC(CCC(=O)NCC(=O)O)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	4080.2	Semi standard non polar	33892256
Glycohyodeoxycholic acid,2TMS,isomer #4	CC(CCC(=O)NCC(=O)O)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3665.7	Standard non polar	33892256
Glycohyodeoxycholic acid,2TMS,isomer #4	CC(CCC(=O)NCC(=O)O)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	4398.7	Standard polar	33892256
Glycohyodeoxycholic acid,2TMS,isomer #5	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O)CCC4(C)C3CCC12C	3984.4	Semi standard non polar	33892256
Glycohyodeoxycholic acid,2TMS,isomer #5	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O)CCC4(C)C3CCC12C	3706.1	Standard non polar	33892256
Glycohyodeoxycholic acid,2TMS,isomer #5	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O)CCC4(C)C3CCC12C	4433.4	Standard polar	33892256
Glycohyodeoxycholic acid,2TMS,isomer #6	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	4022.2	Semi standard non polar	33892256
Glycohyodeoxycholic acid,2TMS,isomer #6	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3822.9	Standard non polar	33892256
Glycohyodeoxycholic acid,2TMS,isomer #6	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	4437.4	Standard polar	33892256
Glycohyodeoxycholic acid,3TMS,isomer #1	CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3876.2	Semi standard non polar	33892256
Glycohyodeoxycholic acid,3TMS,isomer #1	CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3737.5	Standard non polar	33892256
Glycohyodeoxycholic acid,3TMS,isomer #1	CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	4287.6	Standard polar	33892256
Glycohyodeoxycholic acid,3TMS,isomer #2	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O)CCC4(C)C3CCC12C	3858.3	Semi standard non polar	33892256
Glycohyodeoxycholic acid,3TMS,isomer #2	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O)CCC4(C)C3CCC12C	3781.1	Standard non polar	33892256
Glycohyodeoxycholic acid,3TMS,isomer #2	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O)CCC4(C)C3CCC12C	4352.3	Standard polar	33892256
Glycohyodeoxycholic acid,3TMS,isomer #3	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3918.0	Semi standard non polar	33892256
Glycohyodeoxycholic acid,3TMS,isomer #3	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3898.3	Standard non polar	33892256
Glycohyodeoxycholic acid,3TMS,isomer #3	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	4359.8	Standard polar	33892256
Glycohyodeoxycholic acid,3TMS,isomer #4	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3940.4	Semi standard non polar	33892256
Glycohyodeoxycholic acid,3TMS,isomer #4	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3758.0	Standard non polar	33892256
Glycohyodeoxycholic acid,3TMS,isomer #4	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	4331.5	Standard polar	33892256
Glycohyodeoxycholic acid,4TMS,isomer #1	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3800.8	Semi standard non polar	33892256
Glycohyodeoxycholic acid,4TMS,isomer #1	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3810.4	Standard non polar	33892256
Glycohyodeoxycholic acid,4TMS,isomer #1	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	4179.0	Standard polar	33892256
Glycohyodeoxycholic acid,1TBDMS,isomer #1	CC(CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C	4197.4	Semi standard non polar	33892256
Glycohyodeoxycholic acid,1TBDMS,isomer #1	CC(CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C	3970.3	Standard non polar	33892256
Glycohyodeoxycholic acid,1TBDMS,isomer #1	CC(CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C	4579.4	Standard polar	33892256
Glycohyodeoxycholic acid,1TBDMS,isomer #2	CC(CCC(=O)NCC(=O)O)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)C4CC(O)CCC4(C)C3CCC12C	4237.2	Semi standard non polar	33892256
Glycohyodeoxycholic acid,1TBDMS,isomer #2	CC(CCC(=O)NCC(=O)O)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)C4CC(O)CCC4(C)C3CCC12C	3856.8	Standard non polar	33892256
Glycohyodeoxycholic acid,1TBDMS,isomer #2	CC(CCC(=O)NCC(=O)O)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)C4CC(O)CCC4(C)C3CCC12C	4587.0	Standard polar	33892256
Glycohyodeoxycholic acid,1TBDMS,isomer #3	CC(CCC(=O)NCC(=O)O)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4246.1	Semi standard non polar	33892256
Glycohyodeoxycholic acid,1TBDMS,isomer #3	CC(CCC(=O)NCC(=O)O)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3939.3	Standard non polar	33892256
Glycohyodeoxycholic acid,1TBDMS,isomer #3	CC(CCC(=O)NCC(=O)O)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4583.6	Standard polar	33892256
Glycohyodeoxycholic acid,1TBDMS,isomer #4	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C	4161.8	Semi standard non polar	33892256
Glycohyodeoxycholic acid,1TBDMS,isomer #4	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C	4027.1	Standard non polar	33892256
Glycohyodeoxycholic acid,1TBDMS,isomer #4	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C	4607.5	Standard polar	33892256
Glycohyodeoxycholic acid,2TBDMS,isomer #1	CC(CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)C4CC(O)CCC4(C)C3CCC12C	4413.4	Semi standard non polar	33892256
Glycohyodeoxycholic acid,2TBDMS,isomer #1	CC(CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)C4CC(O)CCC4(C)C3CCC12C	4189.9	Standard non polar	33892256
Glycohyodeoxycholic acid,2TBDMS,isomer #1	CC(CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)C4CC(O)CCC4(C)C3CCC12C	4571.4	Standard polar	33892256
Glycohyodeoxycholic acid,2TBDMS,isomer #2	CC(CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4462.5	Semi standard non polar	33892256
Glycohyodeoxycholic acid,2TBDMS,isomer #2	CC(CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4295.1	Standard non polar	33892256
Glycohyodeoxycholic acid,2TBDMS,isomer #2	CC(CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4573.0	Standard polar	33892256
Glycohyodeoxycholic acid,2TBDMS,isomer #3	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C	4433.4	Semi standard non polar	33892256
Glycohyodeoxycholic acid,2TBDMS,isomer #3	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C	4332.7	Standard non polar	33892256
Glycohyodeoxycholic acid,2TBDMS,isomer #3	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C	4624.9	Standard polar	33892256
Glycohyodeoxycholic acid,2TBDMS,isomer #4	CC(CCC(=O)NCC(=O)O)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4506.3	Semi standard non polar	33892256
Glycohyodeoxycholic acid,2TBDMS,isomer #4	CC(CCC(=O)NCC(=O)O)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4169.6	Standard non polar	33892256
Glycohyodeoxycholic acid,2TBDMS,isomer #4	CC(CCC(=O)NCC(=O)O)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4575.5	Standard polar	33892256
Glycohyodeoxycholic acid,2TBDMS,isomer #5	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)C4CC(O)CCC4(C)C3CCC12C	4416.9	Semi standard non polar	33892256
Glycohyodeoxycholic acid,2TBDMS,isomer #5	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)C4CC(O)CCC4(C)C3CCC12C	4191.5	Standard non polar	33892256
Glycohyodeoxycholic acid,2TBDMS,isomer #5	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)C4CC(O)CCC4(C)C3CCC12C	4608.0	Standard polar	33892256
Glycohyodeoxycholic acid,2TBDMS,isomer #6	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4454.6	Semi standard non polar	33892256
Glycohyodeoxycholic acid,2TBDMS,isomer #6	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4298.1	Standard non polar	33892256
Glycohyodeoxycholic acid,2TBDMS,isomer #6	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4612.1	Standard polar	33892256
Glycohyodeoxycholic acid,3TBDMS,isomer #1	CC(CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4541.9	Semi standard non polar	33892256
Glycohyodeoxycholic acid,3TBDMS,isomer #1	CC(CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4403.5	Standard non polar	33892256
Glycohyodeoxycholic acid,3TBDMS,isomer #1	CC(CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4471.7	Standard polar	33892256
Glycohyodeoxycholic acid,3TBDMS,isomer #2	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)C4CC(O)CCC4(C)C3CCC12C	4536.7	Semi standard non polar	33892256
Glycohyodeoxycholic acid,3TBDMS,isomer #2	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)C4CC(O)CCC4(C)C3CCC12C	4448.8	Standard non polar	33892256
Glycohyodeoxycholic acid,3TBDMS,isomer #2	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)C4CC(O)CCC4(C)C3CCC12C	4536.2	Standard polar	33892256
Glycohyodeoxycholic acid,3TBDMS,isomer #3	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4619.7	Semi standard non polar	33892256
Glycohyodeoxycholic acid,3TBDMS,isomer #3	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4566.2	Standard non polar	33892256
Glycohyodeoxycholic acid,3TBDMS,isomer #3	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4549.9	Standard polar	33892256
Glycohyodeoxycholic acid,3TBDMS,isomer #4	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4611.2	Semi standard non polar	33892256
Glycohyodeoxycholic acid,3TBDMS,isomer #4	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4410.3	Standard non polar	33892256
Glycohyodeoxycholic acid,3TBDMS,isomer #4	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4524.6	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycohyodeoxycholic acid 10V, Positive-QTOF	splash10-0ue9-0000900000-452bee0f2a20376fc47d	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycohyodeoxycholic acid 20V, Positive-QTOF	splash10-06r7-4319600000-9a2e34431deecd0a5c18	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycohyodeoxycholic acid 40V, Positive-QTOF	splash10-0aos-9851000000-b32b2676ad29335a318d	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycohyodeoxycholic acid 10V, Negative-QTOF	splash10-0002-0000900000-10208260d35f87e42586	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycohyodeoxycholic acid 20V, Negative-QTOF	splash10-000t-1001900000-8cc5b72898bb3b795bd5	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycohyodeoxycholic acid 40V, Negative-QTOF	splash10-05fr-9003200000-5560819cba72355c3459	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13955650

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

National Institute of Environmental Health Science (NIEHS) [Link]

Showing metabocard for Glycohyodeoxycholic acid (HMDB0304944)

MOL for HMDB0304944 (Glycohyodeoxycholic acid)

3D MOL for HMDB0304944 (Glycohyodeoxycholic acid)

3D SDF for HMDB0304944 (Glycohyodeoxycholic acid)

3D-SDF for HMDB0304944 (Glycohyodeoxycholic acid)

PDB for HMDB0304944 (Glycohyodeoxycholic acid)

3D PDB for HMDB0304944 (Glycohyodeoxycholic acid)

SMILES for HMDB0304944 (Glycohyodeoxycholic acid)

INCHI for HMDB0304944 (Glycohyodeoxycholic acid)

Structure for HMDB0304944 (Glycohyodeoxycholic acid)

3D Structure for HMDB0304944 (Glycohyodeoxycholic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra