Hmdb loader

Showing metabocard for Glycohyodeoxycholic acid (HMDB0304944)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-10-01 18:04:37 UTC
Update Date2021-10-01 18:04:37 UTC
HMDB IDHMDB0304944
Secondary Accession NumbersNone
Metabolite Identification
Common NameGlycohyodeoxycholic acid
Description13042-33-6 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304944 (Glycohyodeoxycholic acid)


  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
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    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
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    0.2542   -3.1912    0.0000 O   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
Download

3D MOL for HMDB0304944 (Glycohyodeoxycholic acid)

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
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    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
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    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
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M  END
Download

3D SDF for HMDB0304944 (Glycohyodeoxycholic acid)


  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
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    6.4214   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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

$$$$
Download

3D-SDF for HMDB0304944 (Glycohyodeoxycholic acid)

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
Download

PDB for HMDB0304944 (Glycohyodeoxycholic acid)

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
Download

3D PDB for HMDB0304944 (Glycohyodeoxycholic acid)

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
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SMILES for HMDB0304944 (Glycohyodeoxycholic acid)

CC(CCC(=O)NCC(O)=O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C
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INCHI for HMDB0304944 (Glycohyodeoxycholic acid)

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)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Glycohyodeoxycholic acidMeSH
2-[(4-{5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-1-hydroxypentylidene)amino]acetateGenerator
Chemical FormulaC26H43NO5
Average Molecular Weight449.632
Monoisotopic Molecular Weight449.314123489
IUPAC Name2-(4-{5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}pentanamido)acetic acid
Traditional Nameglycohyodeoxycholic acid
CAS Registry NumberNot 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 KeySPOIYSFQOFYOFZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassBile acids, alcohols and derivatives
Direct ParentGlycinated bile acids and derivatives
Alternative Parents
Substituents
  • Glycinated bile acid
  • Dihydroxy bile acid, alcohol, or derivatives
  • Hydroxy bile acid, alcohol, or derivatives
  • 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 FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.36ALOGPS
logP2.61ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)3.77ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area106.86 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity122.08 m³·mol⁻¹ChemAxon
Polarizability52.04 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+212.36832859911
AllCCS[M+H-H2O]+210.61532859911
AllCCS[M+Na]+214.42432859911
AllCCS[M+NH4]+213.96832859911
AllCCS[M-H]-205.32532859911
AllCCS[M+Na-2H]-207.31632859911
AllCCS[M+HCOO]-209.65832859911
DeepCCS[M-2H]-234.49130932474
DeepCCS[M+Na]+209.71930932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202213.8408 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.03 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2766.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid183.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid211.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid169.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid511.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid588.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid629.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)154.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1056.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid530.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1628.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid340.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid451.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate265.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA223.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water66.4 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Glycohyodeoxycholic acid,1TMS,isomer #1CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C3950.7Semi standard non polar33892256
Glycohyodeoxycholic acid,1TMS,isomer #1CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C3721.9Standard non polar33892256
Glycohyodeoxycholic acid,1TMS,isomer #1CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C4466.6Standard polar33892256
Glycohyodeoxycholic acid,1TMS,isomer #2CC(CCC(=O)NCC(=O)O)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O)CCC4(C)C3CCC12C4011.8Semi standard non polar33892256
Glycohyodeoxycholic acid,1TMS,isomer #2CC(CCC(=O)NCC(=O)O)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O)CCC4(C)C3CCC12C3578.8Standard non polar33892256
Glycohyodeoxycholic acid,1TMS,isomer #2CC(CCC(=O)NCC(=O)O)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O)CCC4(C)C3CCC12C4458.5Standard polar33892256
Glycohyodeoxycholic acid,1TMS,isomer #3CC(CCC(=O)NCC(=O)O)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4021.1Semi standard non polar33892256
Glycohyodeoxycholic acid,1TMS,isomer #3CC(CCC(=O)NCC(=O)O)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C3683.5Standard non polar33892256
Glycohyodeoxycholic acid,1TMS,isomer #3CC(CCC(=O)NCC(=O)O)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4457.6Standard polar33892256
Glycohyodeoxycholic acid,1TMS,isomer #4CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C3948.4Semi standard non polar33892256
Glycohyodeoxycholic acid,1TMS,isomer #4CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C3791.0Standard non polar33892256
Glycohyodeoxycholic acid,1TMS,isomer #4CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C4490.6Standard polar33892256
Glycohyodeoxycholic acid,2TMS,isomer #1CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O)CCC4(C)C3CCC12C3951.4Semi standard non polar33892256
Glycohyodeoxycholic acid,2TMS,isomer #1CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O)CCC4(C)C3CCC12C3688.4Standard non polar33892256
Glycohyodeoxycholic acid,2TMS,isomer #1CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O)CCC4(C)C3CCC12C4406.0Standard polar33892256
Glycohyodeoxycholic acid,2TMS,isomer #2CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4004.2Semi standard non polar33892256
Glycohyodeoxycholic acid,2TMS,isomer #2CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C3794.3Standard non polar33892256
Glycohyodeoxycholic acid,2TMS,isomer #2CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4406.3Standard polar33892256
Glycohyodeoxycholic acid,2TMS,isomer #3CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C3969.5Semi standard non polar33892256
Glycohyodeoxycholic acid,2TMS,isomer #3CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C3852.8Standard non polar33892256
Glycohyodeoxycholic acid,2TMS,isomer #3CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C4459.7Standard polar33892256
Glycohyodeoxycholic acid,2TMS,isomer #4CC(CCC(=O)NCC(=O)O)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4080.2Semi standard non polar33892256
Glycohyodeoxycholic acid,2TMS,isomer #4CC(CCC(=O)NCC(=O)O)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C3665.7Standard non polar33892256
Glycohyodeoxycholic acid,2TMS,isomer #4CC(CCC(=O)NCC(=O)O)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4398.7Standard polar33892256
Glycohyodeoxycholic acid,2TMS,isomer #5CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O)CCC4(C)C3CCC12C3984.4Semi standard non polar33892256
Glycohyodeoxycholic acid,2TMS,isomer #5CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O)CCC4(C)C3CCC12C3706.1Standard non polar33892256
Glycohyodeoxycholic acid,2TMS,isomer #5CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O)CCC4(C)C3CCC12C4433.4Standard polar33892256
Glycohyodeoxycholic acid,2TMS,isomer #6CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4022.2Semi standard non polar33892256
Glycohyodeoxycholic acid,2TMS,isomer #6CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C3822.9Standard non polar33892256
Glycohyodeoxycholic acid,2TMS,isomer #6CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4437.4Standard polar33892256
Glycohyodeoxycholic acid,3TMS,isomer #1CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C3876.2Semi standard non polar33892256
Glycohyodeoxycholic acid,3TMS,isomer #1CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C3737.5Standard non polar33892256
Glycohyodeoxycholic acid,3TMS,isomer #1CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4287.6Standard polar33892256
Glycohyodeoxycholic acid,3TMS,isomer #2CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O)CCC4(C)C3CCC12C3858.3Semi standard non polar33892256
Glycohyodeoxycholic acid,3TMS,isomer #2CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O)CCC4(C)C3CCC12C3781.1Standard non polar33892256
Glycohyodeoxycholic acid,3TMS,isomer #2CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O)CCC4(C)C3CCC12C4352.3Standard polar33892256
Glycohyodeoxycholic acid,3TMS,isomer #3CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C3918.0Semi standard non polar33892256
Glycohyodeoxycholic acid,3TMS,isomer #3CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C3898.3Standard non polar33892256
Glycohyodeoxycholic acid,3TMS,isomer #3CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4359.8Standard polar33892256
Glycohyodeoxycholic acid,3TMS,isomer #4CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C3940.4Semi standard non polar33892256
Glycohyodeoxycholic acid,3TMS,isomer #4CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C3758.0Standard non polar33892256
Glycohyodeoxycholic acid,3TMS,isomer #4CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3CC(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C4331.5Standard polar33892256
Glycohyodeoxycholic acid,4TMS,isomer #1CC(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)C3CCC12C3800.8Semi standard non polar33892256
Glycohyodeoxycholic acid,4TMS,isomer #1CC(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)C3CCC12C3810.4Standard non polar33892256
Glycohyodeoxycholic acid,4TMS,isomer #1CC(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)C3CCC12C4179.0Standard polar33892256
Glycohyodeoxycholic acid,1TBDMS,isomer #1CC(CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C4197.4Semi standard non polar33892256
Glycohyodeoxycholic acid,1TBDMS,isomer #1CC(CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C3970.3Standard non polar33892256
Glycohyodeoxycholic acid,1TBDMS,isomer #1CC(CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C4579.4Standard polar33892256
Glycohyodeoxycholic acid,1TBDMS,isomer #2CC(CCC(=O)NCC(=O)O)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)C4CC(O)CCC4(C)C3CCC12C4237.2Semi standard non polar33892256
Glycohyodeoxycholic acid,1TBDMS,isomer #2CC(CCC(=O)NCC(=O)O)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)C4CC(O)CCC4(C)C3CCC12C3856.8Standard non polar33892256
Glycohyodeoxycholic acid,1TBDMS,isomer #2CC(CCC(=O)NCC(=O)O)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)C4CC(O)CCC4(C)C3CCC12C4587.0Standard polar33892256
Glycohyodeoxycholic acid,1TBDMS,isomer #3CC(CCC(=O)NCC(=O)O)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C4246.1Semi standard non polar33892256
Glycohyodeoxycholic acid,1TBDMS,isomer #3CC(CCC(=O)NCC(=O)O)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C3939.3Standard non polar33892256
Glycohyodeoxycholic acid,1TBDMS,isomer #3CC(CCC(=O)NCC(=O)O)C1CCC2C3CC(O)C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C4583.6Standard polar33892256
Glycohyodeoxycholic acid,1TBDMS,isomer #4CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C4161.8Semi standard non polar33892256
Glycohyodeoxycholic acid,1TBDMS,isomer #4CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C4027.1Standard non polar33892256
Glycohyodeoxycholic acid,1TBDMS,isomer #4CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C4607.5Standard polar33892256
Glycohyodeoxycholic acid,2TBDMS,isomer #1CC(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)C3CCC12C4413.4Semi standard non polar33892256
Glycohyodeoxycholic acid,2TBDMS,isomer #1CC(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)C3CCC12C4189.9Standard non polar33892256
Glycohyodeoxycholic acid,2TBDMS,isomer #1CC(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)C3CCC12C4571.4Standard polar33892256
Glycohyodeoxycholic acid,2TBDMS,isomer #2CC(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)C3CCC12C4462.5Semi standard non polar33892256
Glycohyodeoxycholic acid,2TBDMS,isomer #2CC(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)C3CCC12C4295.1Standard non polar33892256
Glycohyodeoxycholic acid,2TBDMS,isomer #2CC(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)C3CCC12C4573.0Standard polar33892256
Glycohyodeoxycholic acid,2TBDMS,isomer #3CC(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)C3CCC12C4433.4Semi standard non polar33892256
Glycohyodeoxycholic acid,2TBDMS,isomer #3CC(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)C3CCC12C4332.7Standard non polar33892256
Glycohyodeoxycholic acid,2TBDMS,isomer #3CC(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)C3CCC12C4624.9Standard polar33892256
Glycohyodeoxycholic acid,2TBDMS,isomer #4CC(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)C3CCC12C4506.3Semi standard non polar33892256
Glycohyodeoxycholic acid,2TBDMS,isomer #4CC(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)C3CCC12C4169.6Standard non polar33892256
Glycohyodeoxycholic acid,2TBDMS,isomer #4CC(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)C3CCC12C4575.5Standard polar33892256
Glycohyodeoxycholic acid,2TBDMS,isomer #5CC(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)C3CCC12C4416.9Semi standard non polar33892256
Glycohyodeoxycholic acid,2TBDMS,isomer #5CC(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)C3CCC12C4191.5Standard non polar33892256
Glycohyodeoxycholic acid,2TBDMS,isomer #5CC(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)C3CCC12C4608.0Standard polar33892256
Glycohyodeoxycholic acid,2TBDMS,isomer #6CC(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)C3CCC12C4454.6Semi standard non polar33892256
Glycohyodeoxycholic acid,2TBDMS,isomer #6CC(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)C3CCC12C4298.1Standard non polar33892256
Glycohyodeoxycholic acid,2TBDMS,isomer #6CC(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)C3CCC12C4612.1Standard polar33892256
Glycohyodeoxycholic acid,3TBDMS,isomer #1CC(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)C3CCC12C4541.9Semi standard non polar33892256
Glycohyodeoxycholic acid,3TBDMS,isomer #1CC(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)C3CCC12C4403.5Standard non polar33892256
Glycohyodeoxycholic acid,3TBDMS,isomer #1CC(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)C3CCC12C4471.7Standard polar33892256
Glycohyodeoxycholic acid,3TBDMS,isomer #2CC(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)C3CCC12C4536.7Semi standard non polar33892256
Glycohyodeoxycholic acid,3TBDMS,isomer #2CC(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)C3CCC12C4448.8Standard non polar33892256
Glycohyodeoxycholic acid,3TBDMS,isomer #2CC(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)C3CCC12C4536.2Standard polar33892256
Glycohyodeoxycholic acid,3TBDMS,isomer #3CC(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)C3CCC12C4619.7Semi standard non polar33892256
Glycohyodeoxycholic acid,3TBDMS,isomer #3CC(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)C3CCC12C4566.2Standard non polar33892256
Glycohyodeoxycholic acid,3TBDMS,isomer #3CC(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)C3CCC12C4549.9Standard polar33892256
Glycohyodeoxycholic acid,3TBDMS,isomer #4CC(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)C3CCC12C4611.2Semi standard non polar33892256
Glycohyodeoxycholic acid,3TBDMS,isomer #4CC(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)C3CCC12C4410.3Standard non polar33892256
Glycohyodeoxycholic acid,3TBDMS,isomer #4CC(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)C3CCC12C4524.6Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycohyodeoxycholic acid 10V, Positive-QTOFsplash10-0ue9-0000900000-452bee0f2a20376fc47d2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycohyodeoxycholic acid 20V, Positive-QTOFsplash10-06r7-4319600000-9a2e34431deecd0a5c182021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycohyodeoxycholic acid 40V, Positive-QTOFsplash10-0aos-9851000000-b32b2676ad29335a318d2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycohyodeoxycholic acid 10V, Negative-QTOFsplash10-0002-0000900000-10208260d35f87e425862021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycohyodeoxycholic acid 20V, Negative-QTOFsplash10-000t-1001900000-8cc5b72898bb3b795bd52021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycohyodeoxycholic acid 40V, Negative-QTOFsplash10-05fr-9003200000-5560819cba72355c34592021-10-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13955650
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. National Institute of Environmental Health Science (NIEHS) [Link]