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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:16:59 UTC

Update Date

2021-09-26 23:07:55 UTC

HMDB ID

HMDB0254126

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lithocholic acid glucuronide

Description

Lithocholic acid glucuronide belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton. Based on a literature review a small amount of articles have been published on Lithocholic acid glucuronide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lithocholic acid glucuronide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lithocholic acid glucuronide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112115172D          

 39 43  0  0  0  0            999 V2000
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4347   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456   -0.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3340    1.1139    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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  8 12  1  0  0  0  0
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 30 31  1  0  0  0  0
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 29 35  1  0  0  0  0
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 27 37  1  0  0  0  0
 20 38  1  0  0  0  0
 12 39  1  0  0  0  0
M  END

HMDB0254126
     RDKit          3D
Lithocholic acid glucuronide
 87 91  0  0  0  0  0  0  0  0999 V2000
   -7.1242    1.5610   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  5  6  2  0
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M  END

  Mrv1652309112115172D          

 39 43  0  0  0  0            999 V2000
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    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295   -0.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -0.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 29 35  1  0  0  0  0
 28 36  1  0  0  0  0
 27 37  1  0  0  0  0
 20 38  1  0  0  0  0
 12 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254126

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(O)=O)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OC1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O9/c1-15(4-9-22(31)32)19-7-8-20-18-6-5-16-14-17(10-12-29(16,2)21(18)11-13-30(19,20)3)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h15-21,23-26,28,33-35H,4-14H2,1-3H3,(H,31,32)(H,36,37)

> <INCHI_KEY>
GIQXKAXWRLHLDD-UHFFFAOYSA-N

> <FORMULA>
C30H48O9

> <MOLECULAR_WEIGHT>
552.705

> <EXACT_MASS>
552.329833126

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
61.932164447813065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[14-(4-carboxybutan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
3.571509212999998

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.811174510153309

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.447112465683253

> <JCHEM_PKA_STRONGEST_BASIC>
-3.68649922655017

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
139.962

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[14-(4-carboxybutan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254126
     RDKit          3D
Lithocholic acid glucuronide
 87 91  0  0  0  0  0  0  0  0999 V2000
   -7.1242    1.5610   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0263    0.5586    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4626   -0.8016   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6793   -1.2955    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9767   -0.7611    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2894   -0.1695   -0.8036 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0200   -0.8873    1.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7843    1.0556   -0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7474    1.1181   -1.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912    0.7849   -2.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675    1.2217   -1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281    0.9077   -1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5725    0.8407   -2.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    0.1250   -2.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8408   -0.3483   -1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5266    0.0884    0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272    0.7193   -0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7457    0.3824    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5847    1.2153   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1063    2.0824   -1.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2484    0.6269    1.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6875    1.9520    1.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6512   -0.0954    3.7340 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2088   -0.6310    1.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8458   -1.7930    1.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5581   -0.8924   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478   -2.1346   -1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308   -0.1716   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1878   -0.8027   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541    0.6485   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515    1.3452    1.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3681    1.4811   -1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9254    1.6239    0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9146    0.6897    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7256   -1.6254   -0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7422   -2.4291    0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5234   -1.1672    1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6109   -1.7232    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099    2.2026   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3552    0.3607   -2.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0506    2.0982   -2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366    1.4132   -3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1870   -0.2584   -2.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751    2.3369   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726    1.8726   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528    1.8691   -2.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112    0.3493   -3.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633    0.7012   -3.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951   -0.8750   -3.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680    1.0522   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966   -1.3011   -1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3376    0.4369   -2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1320    0.4109    0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    0.8512    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9495   -0.6804   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5239    1.0952    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0660   -0.0702    1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0741    2.5306    1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5848    1.2944    2.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0314    0.6929    4.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4932   -0.9113    2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -2.5711    1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651   -1.8158    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676   -2.5399   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353   -0.4581    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -2.2292    1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676   -2.3826   -1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4823   -2.1522   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2103   -3.0357   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512    0.2996    0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265   -2.1709   -0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -1.5197    1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7635   -1.2239    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5452   -1.2641   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077    0.5695    1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9259    1.7776    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267    2.1471    1.0528 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
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 39 87  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.823  -3.490   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      14.458  -0.848   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.691   0.135   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.168  -1.314   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.160  -2.491   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.676  -2.220   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.200  -0.771   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.207   0.406   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.716  -0.500   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.708  -1.678   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -7.239   0.948   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -5.669  -3.397   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.637  -3.939   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.652  -1.585   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    2    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11    8   13   39                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   15   21   38                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28   37                                                  
CONECT   28   27   29   36                                                  
CONECT   29   28   30   35                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   26                                                       
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   29                                                            
CONECT   36   28                                                            
CONECT   37   27                                                            
CONECT   38   20                                                            
CONECT   39   12                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

COMPND    HMDB0254126
HETATM    1  C1  UNL     1      -7.124   1.561  -0.285  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.026   0.559   0.107  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.463  -0.802  -0.180  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.679  -1.296   0.525  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.977  -0.761   0.241  1.00  0.00           C  
HETATM    6  O1  UNL     1      -9.289  -0.169  -0.804  1.00  0.00           O  
HETATM    7  O2  UNL     1     -10.020  -0.887   1.186  1.00  0.00           O  
HETATM    8  C6  UNL     1      -4.784   1.056  -0.527  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.747   1.118  -1.995  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.291   0.785  -2.387  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.567   1.222  -1.147  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.128   0.908  -1.049  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.572   0.841  -2.447  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.705   0.125  -2.641  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.395   0.055  -1.307  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.841  -0.348  -1.429  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.402  -0.451  -0.030  1.00  0.00           C  
HETATM   18  O3  UNL     1       4.756  -0.753  -0.032  1.00  0.00           O  
HETATM   19  C16 UNL     1       5.527   0.088   0.758  1.00  0.00           C  
HETATM   20  O4  UNL     1       6.427   0.719  -0.049  1.00  0.00           O  
HETATM   21  C17 UNL     1       7.746   0.382   0.103  1.00  0.00           C  
HETATM   22  C18 UNL     1       8.585   1.215  -0.794  1.00  0.00           C  
HETATM   23  O5  UNL     1       8.106   2.082  -1.554  1.00  0.00           O  
HETATM   24  O6  UNL     1       9.952   1.012  -0.777  1.00  0.00           O  
HETATM   25  C19 UNL     1       8.248   0.627   1.518  1.00  0.00           C  
HETATM   26  O7  UNL     1       8.687   1.952   1.567  1.00  0.00           O  
HETATM   27  C20 UNL     1       7.159   0.368   2.533  1.00  0.00           C  
HETATM   28  O8  UNL     1       7.651  -0.095   3.734  1.00  0.00           O  
HETATM   29  C21 UNL     1       6.209  -0.631   1.884  1.00  0.00           C  
HETATM   30  O9  UNL     1       6.846  -1.793   1.512  1.00  0.00           O  
HETATM   31  C22 UNL     1       2.703  -1.667   0.598  1.00  0.00           C  
HETATM   32  C23 UNL     1       1.270  -1.320   0.791  1.00  0.00           C  
HETATM   33  C24 UNL     1       0.558  -0.892  -0.488  1.00  0.00           C  
HETATM   34  C25 UNL     1       0.348  -2.135  -1.283  1.00  0.00           C  
HETATM   35  C26 UNL     1      -0.731  -0.172  -0.130  1.00  0.00           C  
HETATM   36  C27 UNL     1      -1.754  -1.193   0.206  1.00  0.00           C  
HETATM   37  C28 UNL     1      -3.188  -0.803  -0.015  1.00  0.00           C  
HETATM   38  C29 UNL     1      -3.454   0.649  -0.056  1.00  0.00           C  
HETATM   39  C30 UNL     1      -3.052   1.345   1.244  1.00  0.00           C  
HETATM   40  H1  UNL     1      -7.368   1.481  -1.348  1.00  0.00           H  
HETATM   41  H2  UNL     1      -6.609   2.596  -0.208  1.00  0.00           H  
HETATM   42  H3  UNL     1      -7.925   1.624   0.439  1.00  0.00           H  
HETATM   43  H4  UNL     1      -5.915   0.690   1.218  1.00  0.00           H  
HETATM   44  H5  UNL     1      -6.756  -0.848  -1.305  1.00  0.00           H  
HETATM   45  H6  UNL     1      -5.726  -1.625  -0.127  1.00  0.00           H  
HETATM   46  H7  UNL     1      -7.742  -2.429   0.469  1.00  0.00           H  
HETATM   47  H8  UNL     1      -7.523  -1.167   1.662  1.00  0.00           H  
HETATM   48  H9  UNL     1     -10.611  -1.723   1.116  1.00  0.00           H  
HETATM   49  H10 UNL     1      -4.810   2.203  -0.222  1.00  0.00           H  
HETATM   50  H11 UNL     1      -5.355   0.361  -2.524  1.00  0.00           H  
HETATM   51  H12 UNL     1      -5.051   2.098  -2.406  1.00  0.00           H  
HETATM   52  H13 UNL     1      -3.037   1.413  -3.262  1.00  0.00           H  
HETATM   53  H14 UNL     1      -3.187  -0.258  -2.665  1.00  0.00           H  
HETATM   54  H15 UNL     1      -2.775   2.337  -1.096  1.00  0.00           H  
HETATM   55  H16 UNL     1      -0.673   1.873  -0.650  1.00  0.00           H  
HETATM   56  H17 UNL     1      -0.453   1.869  -2.892  1.00  0.00           H  
HETATM   57  H18 UNL     1      -1.311   0.349  -3.152  1.00  0.00           H  
HETATM   58  H19 UNL     1       1.363   0.701  -3.329  1.00  0.00           H  
HETATM   59  H20 UNL     1       0.595  -0.875  -3.111  1.00  0.00           H  
HETATM   60  H21 UNL     1       1.368   1.052  -0.835  1.00  0.00           H  
HETATM   61  H22 UNL     1       2.997  -1.301  -1.926  1.00  0.00           H  
HETATM   62  H23 UNL     1       3.338   0.437  -2.027  1.00  0.00           H  
HETATM   63  H24 UNL     1       3.132   0.411   0.601  1.00  0.00           H  
HETATM   64  H25 UNL     1       4.852   0.851   1.225  1.00  0.00           H  
HETATM   65  H26 UNL     1       7.950  -0.680  -0.213  1.00  0.00           H  
HETATM   66  H27 UNL     1      10.524   1.095   0.076  1.00  0.00           H  
HETATM   67  H28 UNL     1       9.066  -0.070   1.716  1.00  0.00           H  
HETATM   68  H29 UNL     1       8.074   2.531   1.016  1.00  0.00           H  
HETATM   69  H30 UNL     1       6.585   1.294   2.718  1.00  0.00           H  
HETATM   70  H31 UNL     1       8.031   0.693   4.221  1.00  0.00           H  
HETATM   71  H32 UNL     1       5.493  -0.911   2.701  1.00  0.00           H  
HETATM   72  H33 UNL     1       6.309  -2.571   1.720  1.00  0.00           H  
HETATM   73  H34 UNL     1       3.165  -1.816   1.574  1.00  0.00           H  
HETATM   74  H35 UNL     1       2.768  -2.540  -0.071  1.00  0.00           H  
HETATM   75  H36 UNL     1       1.135  -0.458   1.504  1.00  0.00           H  
HETATM   76  H37 UNL     1       0.750  -2.229   1.189  1.00  0.00           H  
HETATM   77  H38 UNL     1       1.268  -2.383  -1.868  1.00  0.00           H  
HETATM   78  H39 UNL     1      -0.482  -2.152  -1.977  1.00  0.00           H  
HETATM   79  H40 UNL     1       0.210  -3.036  -0.614  1.00  0.00           H  
HETATM   80  H41 UNL     1      -0.451   0.300   0.867  1.00  0.00           H  
HETATM   81  H42 UNL     1      -1.627  -2.171  -0.321  1.00  0.00           H  
HETATM   82  H43 UNL     1      -1.689  -1.520   1.293  1.00  0.00           H  
HETATM   83  H44 UNL     1      -3.764  -1.224   0.843  1.00  0.00           H  
HETATM   84  H45 UNL     1      -3.545  -1.264  -0.930  1.00  0.00           H  
HETATM   85  H46 UNL     1      -2.608   0.570   1.892  1.00  0.00           H  
HETATM   86  H47 UNL     1      -3.926   1.778   1.768  1.00  0.00           H  
HETATM   87  H48 UNL     1      -2.327   2.147   1.053  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3    8   43
CONECT    3    4   44   45
CONECT    4    5   46   47
CONECT    5    6    6    7
CONECT    7   48
CONECT    8    9   38   49
CONECT    9   10   50   51
CONECT   10   11   52   53
CONECT   11   12   38   54
CONECT   12   13   35   55
CONECT   13   14   56   57
CONECT   14   15   58   59
CONECT   15   16   33   60
CONECT   16   17   61   62
CONECT   17   18   31   63
CONECT   18   19
CONECT   19   20   29   64
CONECT   20   21
CONECT   21   22   25   65
CONECT   22   23   23   24
CONECT   24   66
CONECT   25   26   27   67
CONECT   26   68
CONECT   27   28   29   69
CONECT   28   70
CONECT   29   30   71
CONECT   30   72
CONECT   31   32   73   74
CONECT   32   33   75   76
CONECT   33   34   35
CONECT   34   77   78   79
CONECT   35   36   80
CONECT   36   37   81   82
CONECT   37   38   83   84
CONECT   38   39
CONECT   39   85   86   87
END

HMDB0254126
     RDKit          3D
Lithocholic acid glucuronide
 87 91  0  0  0  0  0  0  0  0999 V2000
   -7.1242    1.5610   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0263    0.5586    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4626   -0.8016   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6793   -1.2955    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9767   -0.7611    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2894   -0.1695   -0.8036 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0200   -0.8873    1.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7843    1.0556   -0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7474    1.1181   -1.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912    0.7849   -2.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675    1.2217   -1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281    0.9077   -1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5725    0.8407   -2.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    0.1250   -2.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952    0.0553   -1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8408   -0.3483   -1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4018   -0.4513   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562   -0.7532   -0.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5266    0.0884    0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272    0.7193   -0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7457    0.3824    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5847    1.2153   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1063    2.0824   -1.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9519    1.0116   -0.7775 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2484    0.6269    1.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6875    1.9520    1.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1591    0.3679    2.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6512   -0.0954    3.7340 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2088   -0.6310    1.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8458   -1.7930    1.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029   -1.6667    0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -1.3199    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581   -0.8924   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478   -2.1346   -1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308   -0.1716   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7542   -1.1931    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878   -0.8027   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541    0.6485   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515    1.3452    1.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3681    1.4811   -1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6094    2.5960   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9254    1.6239    0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9146    0.6897    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7563   -0.8483   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7256   -1.6254   -0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7422   -2.4291    0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5234   -1.1672    1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6109   -1.7232    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099    2.2026   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3552    0.3607   -2.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0506    2.0982   -2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366    1.4132   -3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1870   -0.2584   -2.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751    2.3369   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726    1.8726   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528    1.8691   -2.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112    0.3493   -3.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633    0.7012   -3.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951   -0.8750   -3.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680    1.0522   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966   -1.3011   -1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3376    0.4369   -2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1320    0.4109    0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    0.8512    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9495   -0.6804   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5239    1.0952    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0660   -0.0702    1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0741    2.5306    1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5848    1.2944    2.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0314    0.6929    4.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4932   -0.9113    2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -2.5711    1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651   -1.8158    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676   -2.5399   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353   -0.4581    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -2.2292    1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676   -2.3826   -1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4823   -2.1522   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2103   -3.0357   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512    0.2996    0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265   -2.1709   -0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -1.5197    1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7635   -1.2239    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5452   -1.2641   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077    0.5695    1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9259    1.7776    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267    2.1471    1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 39 87  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Lithocholate glucuronide	Generator
6-{[14-(4-carboxybutan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	HMDB
Lithocholate 3-O-beta-D-glucuronide	HMDB
Lithocholate 3-O-glucuronide	HMDB

Chemical Formula

C₃₀H₄₈O₉

Average Molecular Weight

552.705

Monoisotopic Molecular Weight

552.329833126

IUPAC Name

6-{[14-(4-carboxybutan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[14-(4-carboxybutan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(O)=O)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C30H48O9/c1-15(4-9-22(31)32)19-7-8-20-18-6-5-16-14-17(10-12-29(16,2)21(18)11-13-30(19,20)3)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h15-21,23-26,28,33-35H,4-14H2,1-3H3,(H,31,32)(H,36,37)

InChI Key

GIQXKAXWRLHLDD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroid glucuronide conjugates

Alternative Parents

Substituents

Steroid-glucuronide-skeleton
Bile acid, alcohol, or derivatives
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Pyran
Hydroxy acid
Oxane
Monosaccharide
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

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	2.72	ALOGPS
logP	3.57	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	139.96 m³·mol⁻¹	ChemAxon
Polarizability	61.93 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	251.129	30932474
DeepCCS	[M+Na]+	226.812	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lithocholic acid glucuronide	CC(CCC(O)=O)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OC1OC(C(O)C(O)C1O)C(O)=O	3340.9	Standard polar	33892256
Lithocholic acid glucuronide	CC(CCC(O)=O)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OC1OC(C(O)C(O)C1O)C(O)=O	4192.3	Standard non polar	33892256
Lithocholic acid glucuronide	CC(CCC(O)=O)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OC1OC(C(O)C(O)C1O)C(O)=O	4519.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholic acid glucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholic acid glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholic acid glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholic acid glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholic acid glucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholic acid glucuronide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholic acid glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholic acid glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholic acid glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholic acid glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholic acid glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholic acid glucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholic acid glucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholic acid glucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholic acid glucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholic acid glucuronide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholic acid glucuronide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholic acid glucuronide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholic acid glucuronide GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholic acid glucuronide GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholic acid glucuronide GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholic acid glucuronide GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholic acid glucuronide GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholic acid glucuronide GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholic acid glucuronide GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lithocholic acid glucuronide 10V, Positive-QTOF	splash10-0udi-0000190000-4bc09d9921cbe1a5d272	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lithocholic acid glucuronide 20V, Positive-QTOF	splash10-0a4u-2096030000-e18b7b4942a5704e796e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lithocholic acid glucuronide 40V, Positive-QTOF	splash10-07os-3943610000-2d706ccbf2d701424b15	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lithocholic acid glucuronide 10V, Negative-QTOF	splash10-0udi-0000090000-7030153b1068736c6d20	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lithocholic acid glucuronide 20V, Negative-QTOF	splash10-0udi-2202290000-cfceedde2fe7344018fb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lithocholic acid glucuronide 40V, Negative-QTOF	splash10-0a4i-9105520000-073c38a54576d4062461	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

26502647

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53461996

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Lithocholic acid glucuronide (HMDB0254126)

MOL for HMDB0254126 (Lithocholic acid glucuronide)

3D MOL for HMDB0254126 (Lithocholic acid glucuronide)

3D SDF for HMDB0254126 (Lithocholic acid glucuronide)

3D-SDF for HMDB0254126 (Lithocholic acid glucuronide)

PDB for HMDB0254126 (Lithocholic acid glucuronide)

3D PDB for HMDB0254126 (Lithocholic acid glucuronide)

SMILES for HMDB0254126 (Lithocholic acid glucuronide)

INCHI for HMDB0254126 (Lithocholic acid glucuronide)

Structure for HMDB0254126 (Lithocholic acid glucuronide)

3D Structure for HMDB0254126 (Lithocholic acid glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra