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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2020-11-01 18:42:31 UTC

Update Date

2022-03-07 03:18:21 UTC

HMDB ID

HMDB0240734

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Taurodeoxycholic acid 3-glucuronide

Description

Taurodeoxycholic acid 3-glucuronide belongs to the class of organic compounds known as taurinated bile acids and derivatives. These are bile acid derivatives containing a taurine conjugated to the bile acid moiety. Based on a literature review very few articles have been published on Taurodeoxycholic acid 3-glucuronide.

Structure

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


  Mrv1652311012019422D          

 46 50  0  0  1  0            999 V2000
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2686   -4.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4534   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852   -3.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0506   -7.8406    0.0000 O   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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  1  0  0  0  0
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  5 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
  1 32  1  0  0  0  0
  4 32  1  0  0  0  0
 32 33  1  1  0  0  0
  1 34  1  1  0  0  0
 34 35  1  1  0  0  0
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 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 43 46  2  0  0  0  0
M  END

HMDB0240734
     RDKit          3D
Taurodeoxycholic acid 3-glucuronide
 99103  0  0  0  0  0  0  0  0999 V2000
    4.4074    0.5606    2.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4318    0.0901    1.0274 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.8113    1.3911   -0.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4077    0.4642    0.4436 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4928    1.0042   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652311012019422D          

 46 50  0  0  1  0            999 V2000
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2686   -4.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8928   -4.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852   -3.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7337   -1.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1444   -3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -5.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -5.9718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -6.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755   -7.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2864   -8.1515    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -8.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222   -8.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506   -7.8406    0.0000 O   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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
  1 32  1  0  0  0  0
  4 32  1  0  0  0  0
 32 33  1  1  0  0  0
  1 34  1  1  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 43 46  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240734

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OC1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H53NO12S/c1-16(4-9-24(35)33-12-13-46(41,42)43)20-7-8-21-19-6-5-17-14-18(10-11-31(17,2)22(19)15-23(34)32(20,21)3)44-30-27(38)25(36)26(37)28(45-30)29(39)40/h16-23,25-28,30,34,36-38H,4-15H2,1-3H3,(H,33,35)(H,39,40)(H,41,42,43)/t16-,17-,18-,19+,20-,21+,22+,23+,25?,26?,27?,28?,30?,31+,32-/m1/s1

> <INCHI_KEY>
AELQGKOLJLCUOY-AFPGWOAKSA-N

> <FORMULA>
C32H53NO12S

> <MOLECULAR_WEIGHT>
675.83

> <EXACT_MASS>
675.328847325

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
72.74573782657396

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-16-hydroxy-2,15-dimethyl-14-[(2R)-4-[(2-sulfoethyl)carbamoyl]butan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-0.2860501951256983

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.46732236336846

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.016299056444443

> <JCHEM_PKA_STRONGEST_BASIC>
-0.27724401309993507

> <JCHEM_POLAR_SURFACE_AREA>
220.14999999999998

> <JCHEM_REFRACTIVITY>
162.88270000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-16-hydroxy-2,15-dimethyl-14-[(2R)-4-[(2-sulfoethyl)carbamoyl]butan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240734
     RDKit          3D
Taurodeoxycholic acid 3-glucuronide
 99103  0  0  0  0  0  0  0  0999 V2000
    4.4074    0.5606    2.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4318    0.0901    1.0274 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6512    0.5860    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9265    0.1265    0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0523    0.6871    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8113    1.3911   -0.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4077    0.4642    0.4436 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4928    1.0042   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    0.6390    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1455    1.3357   -0.7945 S   0  0  0  0  0  6  0  0  0  0  0  0
   13.0505    2.8261   -0.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4910    0.9738   -0.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0340    0.7476   -2.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598    0.4346    0.3345 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1859   -0.0153   -1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676   -0.3230   -1.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9901    0.0904   -0.3501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3551   -0.5222   -0.1977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1916   -0.2729   -1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498   -0.4399   -1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859   -1.1135    0.1453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3093   -1.4473    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2394   -0.3457    0.6849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8752    0.0475   -0.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2513   -0.1638   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8344    1.0779   -0.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9605    1.2440   -1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6993    1.6560   -2.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5309    1.8185   -3.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7506    1.8554   -3.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8964    0.0890   -1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0180    0.2925   -1.9247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2112   -1.1585   -1.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6256   -2.1789   -0.6753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7141   -1.0974   -1.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2682   -2.3961   -1.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670    0.8229    1.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005    1.0309    1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989   -0.2436    1.2746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7022   -0.8956    2.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519    0.0439    1.0685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0720   -0.4630    2.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060    0.2159    2.0608 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0295    1.5690    2.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277   -0.2810    0.7945 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2134   -1.7328    0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612    1.3490    2.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966   -0.2822    3.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3819    1.0516    2.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5014   -1.0371    1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6280    1.7067    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    0.1873   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9967   -0.9840    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1240    0.4260    1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6250   -0.1065    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4413    2.1090   -0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4342    0.5314   -1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0087   -0.4561    0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0120    1.0011    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9006    0.3403   -2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572    1.5237    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    0.8108   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904   -0.9009   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190   -1.3960   -1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4997    0.2704   -2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062    1.1955   -0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064   -1.6187   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9161    0.6828   -1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890   -1.0781   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2372    0.4929   -1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295   -1.1287   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356   -2.1025    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6560   -2.0200   -0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352   -2.2452    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0536   -0.7548    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4916   -0.6358    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5083    2.1283   -0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8790    1.3825   -4.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2184    0.0417   -0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7794    0.5339   -1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5401   -1.5002   -2.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2587   -1.9681    0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2867   -0.8751   -2.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7434   -2.8037   -1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8817    0.7845    2.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1903    1.7339    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8224    1.6389    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824    1.6655    0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678   -0.1294    3.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297   -0.9668    2.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056   -1.8540    2.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885    1.1595    1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -0.3095    3.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007   -1.5420    2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -0.1472    2.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753    1.9103    2.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869   -2.4218    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0140   -2.0861    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507   -1.9369    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 23 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  1
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  1
 45 14  1  0
 45 17  1  0
 41 18  1  0
 39 21  1  0
 35 25  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  1
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  7 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  0
  9 59  1  0
 13 60  1  0
 14 61  1  6
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  6
 18 67  1  1
 19 68  1  0
 19 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  6
 22 73  1  0
 22 74  1  0
 23 75  1  1
 25 76  1  0
 27 77  1  0
 30 78  1  0
 31 79  1  0
 32 80  1  0
 33 81  1  0
 34 82  1  0
 35 83  1  0
 36 84  1  0
 37 85  1  0
 37 86  1  0
 38 87  1  0
 38 88  1  0
 40 89  1  0
 40 90  1  0
 40 91  1  0
 41 92  1  6
 42 93  1  0
 42 94  1  0
 43 95  1  1
 44 96  1  0
 46 97  1  0
 46 98  1  0
 46 99  1  0
M  END

HEADER    PROTEIN                                 01-NOV-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-NOV-20         0                                  
HETATM    1  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      18.871  -3.977   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.341  -6.603   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.825  -6.874   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.832  -5.696   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      17.301  -8.322   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      20.333  -7.780   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      21.380  -4.883   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      22.372  -6.061   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      21.903  -3.435   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.736  -7.323   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.417  -8.505   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.998  -9.932   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.523 -10.142   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0       4.053 -11.147   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       4.633 -12.574   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.688 -13.790   0.000  0.00  0.00           C+0
HETATM   43  S   UNK     0       4.268 -15.216   0.000  0.00  0.00           S+0
HETATM   44  O   UNK     0       4.848 -16.643   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.842 -15.797   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.694 -14.636   0.000  0.00  0.00           O+0
CONECT    1    2   32   34                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   32                                                  
CONECT    5    4    6   28                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   26                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   24                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17                                                            
CONECT   19   16                                                            
CONECT   20   15                                                            
CONECT   21   14   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   10   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25    8   27   28                                             
CONECT   27   26                                                            
CONECT   28   26    5   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30    1    4   33                                             
CONECT   33   32                                                            
CONECT   34    1   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

COMPND    HMDB0240734
HETATM    1  C1  UNL     1       4.407   0.561   2.452  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.432   0.090   1.027  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.651   0.586   0.304  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.926   0.126   0.916  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.052   0.687   0.106  1.00  0.00           C  
HETATM    6  O1  UNL     1       7.811   1.391  -0.924  1.00  0.00           O  
HETATM    7  N1  UNL     1       9.408   0.464   0.444  1.00  0.00           N  
HETATM    8  C6  UNL     1      10.493   1.004  -0.335  1.00  0.00           C  
HETATM    9  C7  UNL     1      11.839   0.639   0.215  1.00  0.00           C  
HETATM   10  S1  UNL     1      13.146   1.336  -0.795  1.00  0.00           S  
HETATM   11  O2  UNL     1      13.050   2.826  -0.861  1.00  0.00           O  
HETATM   12  O3  UNL     1      14.491   0.974  -0.241  1.00  0.00           O  
HETATM   13  O4  UNL     1      13.034   0.748  -2.374  1.00  0.00           O  
HETATM   14  C8  UNL     1       3.160   0.435   0.335  1.00  0.00           C  
HETATM   15  C9  UNL     1       3.186  -0.015  -1.127  1.00  0.00           C  
HETATM   16  C10 UNL     1       1.768  -0.323  -1.533  1.00  0.00           C  
HETATM   17  C11 UNL     1       0.990   0.090  -0.350  1.00  0.00           C  
HETATM   18  C12 UNL     1      -0.355  -0.522  -0.198  1.00  0.00           C  
HETATM   19  C13 UNL     1      -1.192  -0.273  -1.430  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.650  -0.440  -1.186  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.886  -1.114   0.145  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.309  -1.447   0.385  1.00  0.00           C  
HETATM   23  C17 UNL     1      -5.239  -0.346   0.685  1.00  0.00           C  
HETATM   24  O5  UNL     1      -5.875   0.047  -0.490  1.00  0.00           O  
HETATM   25  C18 UNL     1      -7.251  -0.164  -0.485  1.00  0.00           C  
HETATM   26  O6  UNL     1      -7.834   1.078  -0.486  1.00  0.00           O  
HETATM   27  C19 UNL     1      -8.960   1.244  -1.230  1.00  0.00           C  
HETATM   28  C20 UNL     1      -8.699   1.656  -2.633  1.00  0.00           C  
HETATM   29  O7  UNL     1      -7.531   1.819  -3.008  1.00  0.00           O  
HETATM   30  O8  UNL     1      -9.751   1.855  -3.512  1.00  0.00           O  
HETATM   31  C21 UNL     1      -9.896   0.089  -1.110  1.00  0.00           C  
HETATM   32  O9  UNL     1     -11.018   0.293  -1.925  1.00  0.00           O  
HETATM   33  C22 UNL     1      -9.211  -1.159  -1.557  1.00  0.00           C  
HETATM   34  O10 UNL     1      -9.626  -2.179  -0.675  1.00  0.00           O  
HETATM   35  C23 UNL     1      -7.714  -1.097  -1.550  1.00  0.00           C  
HETATM   36  O11 UNL     1      -7.268  -2.396  -1.243  1.00  0.00           O  
HETATM   37  C24 UNL     1      -4.667   0.823   1.420  1.00  0.00           C  
HETATM   38  C25 UNL     1      -3.201   1.031   1.246  1.00  0.00           C  
HETATM   39  C26 UNL     1      -2.399  -0.244   1.275  1.00  0.00           C  
HETATM   40  C27 UNL     1      -2.702  -0.896   2.608  1.00  0.00           C  
HETATM   41  C28 UNL     1      -0.952   0.044   1.068  1.00  0.00           C  
HETATM   42  C29 UNL     1      -0.072  -0.463   2.185  1.00  0.00           C  
HETATM   43  C30 UNL     1       1.306   0.216   2.061  1.00  0.00           C  
HETATM   44  O12 UNL     1       1.030   1.569   2.058  1.00  0.00           O  
HETATM   45  C31 UNL     1       1.928  -0.281   0.794  1.00  0.00           C  
HETATM   46  C32 UNL     1       2.213  -1.733   0.870  1.00  0.00           C  
HETATM   47  H1  UNL     1       3.661   1.349   2.668  1.00  0.00           H  
HETATM   48  H2  UNL     1       4.197  -0.282   3.172  1.00  0.00           H  
HETATM   49  H3  UNL     1       5.382   1.052   2.740  1.00  0.00           H  
HETATM   50  H4  UNL     1       4.501  -1.037   1.042  1.00  0.00           H  
HETATM   51  H5  UNL     1       5.628   1.707   0.229  1.00  0.00           H  
HETATM   52  H6  UNL     1       5.632   0.187  -0.745  1.00  0.00           H  
HETATM   53  H7  UNL     1       6.997  -0.984   0.767  1.00  0.00           H  
HETATM   54  H8  UNL     1       7.124   0.426   1.943  1.00  0.00           H  
HETATM   55  H9  UNL     1       9.625  -0.106   1.279  1.00  0.00           H  
HETATM   56  H10 UNL     1      10.441   2.109  -0.431  1.00  0.00           H  
HETATM   57  H11 UNL     1      10.434   0.531  -1.359  1.00  0.00           H  
HETATM   58  H12 UNL     1      12.009  -0.456   0.212  1.00  0.00           H  
HETATM   59  H13 UNL     1      12.012   1.001   1.246  1.00  0.00           H  
HETATM   60  H14 UNL     1      13.901   0.340  -2.660  1.00  0.00           H  
HETATM   61  H15 UNL     1       2.957   1.524   0.321  1.00  0.00           H  
HETATM   62  H16 UNL     1       3.625   0.811  -1.738  1.00  0.00           H  
HETATM   63  H17 UNL     1       3.790  -0.901  -1.305  1.00  0.00           H  
HETATM   64  H18 UNL     1       1.619  -1.396  -1.772  1.00  0.00           H  
HETATM   65  H19 UNL     1       1.500   0.270  -2.433  1.00  0.00           H  
HETATM   66  H20 UNL     1       0.906   1.195  -0.332  1.00  0.00           H  
HETATM   67  H21 UNL     1      -0.306  -1.619  -0.058  1.00  0.00           H  
HETATM   68  H22 UNL     1      -0.916   0.683  -1.941  1.00  0.00           H  
HETATM   69  H23 UNL     1      -0.889  -1.078  -2.164  1.00  0.00           H  
HETATM   70  H24 UNL     1      -3.237   0.493  -1.272  1.00  0.00           H  
HETATM   71  H25 UNL     1      -3.129  -1.129  -1.946  1.00  0.00           H  
HETATM   72  H26 UNL     1      -2.336  -2.103   0.131  1.00  0.00           H  
HETATM   73  H27 UNL     1      -4.656  -2.020  -0.529  1.00  0.00           H  
HETATM   74  H28 UNL     1      -4.335  -2.245   1.186  1.00  0.00           H  
HETATM   75  H29 UNL     1      -6.054  -0.755   1.354  1.00  0.00           H  
HETATM   76  H30 UNL     1      -7.492  -0.636   0.513  1.00  0.00           H  
HETATM   77  H31 UNL     1      -9.508   2.128  -0.778  1.00  0.00           H  
HETATM   78  H32 UNL     1      -9.879   1.382  -4.378  1.00  0.00           H  
HETATM   79  H33 UNL     1     -10.218   0.042  -0.035  1.00  0.00           H  
HETATM   80  H34 UNL     1     -11.779   0.534  -1.350  1.00  0.00           H  
HETATM   81  H35 UNL     1      -9.540  -1.500  -2.567  1.00  0.00           H  
HETATM   82  H36 UNL     1      -9.259  -1.968   0.237  1.00  0.00           H  
HETATM   83  H37 UNL     1      -7.287  -0.875  -2.550  1.00  0.00           H  
HETATM   84  H38 UNL     1      -6.743  -2.804  -1.953  1.00  0.00           H  
HETATM   85  H39 UNL     1      -4.882   0.784   2.509  1.00  0.00           H  
HETATM   86  H40 UNL     1      -5.190   1.734   1.044  1.00  0.00           H  
HETATM   87  H41 UNL     1      -2.822   1.639   2.123  1.00  0.00           H  
HETATM   88  H42 UNL     1      -2.982   1.666   0.363  1.00  0.00           H  
HETATM   89  H43 UNL     1      -2.468  -0.129   3.404  1.00  0.00           H  
HETATM   90  H44 UNL     1      -3.830  -0.967   2.678  1.00  0.00           H  
HETATM   91  H45 UNL     1      -2.206  -1.854   2.751  1.00  0.00           H  
HETATM   92  H46 UNL     1      -0.788   1.160   1.018  1.00  0.00           H  
HETATM   93  H47 UNL     1      -0.464  -0.309   3.191  1.00  0.00           H  
HETATM   94  H48 UNL     1       0.101  -1.542   2.014  1.00  0.00           H  
HETATM   95  H49 UNL     1       1.866  -0.147   2.941  1.00  0.00           H  
HETATM   96  H50 UNL     1       1.175   1.910   2.976  1.00  0.00           H  
HETATM   97  H51 UNL     1       1.387  -2.422   0.720  1.00  0.00           H  
HETATM   98  H52 UNL     1       3.014  -2.086   0.154  1.00  0.00           H  
HETATM   99  H53 UNL     1       2.651  -1.937   1.886  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3   14   50
CONECT    3    4   51   52
CONECT    4    5   53   54
CONECT    5    6    6    7
CONECT    7    8   55
CONECT    8    9   56   57
CONECT    9   10   58   59
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   60
CONECT   14   15   45   61
CONECT   15   16   62   63
CONECT   16   17   64   65
CONECT   17   18   45   66
CONECT   18   19   41   67
CONECT   19   20   68   69
CONECT   20   21   70   71
CONECT   21   22   39   72
CONECT   22   23   73   74
CONECT   23   24   37   75
CONECT   24   25
CONECT   25   26   35   76
CONECT   26   27
CONECT   27   28   31   77
CONECT   28   29   29   30
CONECT   30   78
CONECT   31   32   33   79
CONECT   32   80
CONECT   33   34   35   81
CONECT   34   82
CONECT   35   36   83
CONECT   36   84
CONECT   37   38   85   86
CONECT   38   39   87   88
CONECT   39   40   41
CONECT   40   89   90   91
CONECT   41   42   92
CONECT   42   43   93   94
CONECT   43   44   45   95
CONECT   44   96
CONECT   45   46
CONECT   46   97   98   99
END

HMDB0240734
     RDKit          3D
Taurodeoxycholic acid 3-glucuronide
 99103  0  0  0  0  0  0  0  0999 V2000
    4.4074    0.5606    2.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4318    0.0901    1.0274 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6512    0.5860    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9265    0.1265    0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0523    0.6871    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8113    1.3911   -0.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4077    0.4642    0.4436 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4928    1.0042   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    0.6390    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1455    1.3357   -0.7945 S   0  0  0  0  0  6  0  0  0  0  0  0
   13.0505    2.8261   -0.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4910    0.9738   -0.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0340    0.7476   -2.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598    0.4346    0.3345 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1859   -0.0153   -1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676   -0.3230   -1.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9901    0.0904   -0.3501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3551   -0.5222   -0.1977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1916   -0.2729   -1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498   -0.4399   -1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859   -1.1135    0.1453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3093   -1.4473    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2394   -0.3457    0.6849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8752    0.0475   -0.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2513   -0.1638   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8344    1.0779   -0.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9605    1.2440   -1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6993    1.6560   -2.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5309    1.8185   -3.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7506    1.8554   -3.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8964    0.0890   -1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0180    0.2925   -1.9247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2112   -1.1585   -1.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6256   -2.1789   -0.6753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7141   -1.0974   -1.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2682   -2.3961   -1.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670    0.8229    1.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005    1.0309    1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989   -0.2436    1.2746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7022   -0.8956    2.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519    0.0439    1.0685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0720   -0.4630    2.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060    0.2159    2.0608 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0295    1.5690    2.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277   -0.2810    0.7945 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2134   -1.7328    0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612    1.3490    2.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966   -0.2822    3.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3819    1.0516    2.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5014   -1.0371    1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6280    1.7067    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    0.1873   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9967   -0.9840    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1240    0.4260    1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6250   -0.1065    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4413    2.1090   -0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4342    0.5314   -1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0087   -0.4561    0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0120    1.0011    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9006    0.3403   -2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572    1.5237    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    0.8108   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904   -0.9009   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190   -1.3960   -1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4997    0.2704   -2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062    1.1955   -0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064   -1.6187   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9161    0.6828   -1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890   -1.0781   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2372    0.4929   -1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295   -1.1287   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356   -2.1025    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6560   -2.0200   -0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352   -2.2452    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0536   -0.7548    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4916   -0.6358    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5083    2.1283   -0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8790    1.3825   -4.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2184    0.0417   -0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7794    0.5339   -1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5401   -1.5002   -2.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2587   -1.9681    0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2867   -0.8751   -2.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7434   -2.8037   -1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8817    0.7845    2.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1903    1.7339    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8224    1.6389    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824    1.6655    0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678   -0.1294    3.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297   -0.9668    2.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056   -1.8540    2.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885    1.1595    1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -0.3095    3.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007   -1.5420    2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -0.1472    2.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753    1.9103    2.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869   -2.4218    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0140   -2.0861    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507   -1.9369    1.8858 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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  8  9  1  0
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  2 14  1  0
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 46 99  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Taurodeoxycholate 3-glucuronide	Generator
3,4,5-Trihydroxy-6-{[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-16-hydroxy-2,15-dimethyl-14-[(2R)-4-[(2-sulfoethyl)-C-hydroxycarbonimidoyl]butan-2-yl]tetracyclo[8.7.0.0,.0,]heptadecan-5-yl]oxy}oxane-2-carboxylate	HMDB
3,4,5-Trihydroxy-6-{[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-16-hydroxy-2,15-dimethyl-14-[(2R)-4-[(2-sulphoethyl)-C-hydroxycarbonimidoyl]butan-2-yl]tetracyclo[8.7.0.0,.0,]heptadecan-5-yl]oxy}oxane-2-carboxylate	HMDB
3,4,5-Trihydroxy-6-{[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-16-hydroxy-2,15-dimethyl-14-[(2R)-4-[(2-sulphoethyl)-C-hydroxycarbonimidoyl]butan-2-yl]tetracyclo[8.7.0.0,.0,]heptadecan-5-yl]oxy}oxane-2-carboxylic acid	HMDB

Chemical Formula

C₃₂H₅₃NO₁₂S

Average Molecular Weight

675.83

Monoisotopic Molecular Weight

675.328847325

IUPAC Name

3,4,5-trihydroxy-6-{[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-16-hydroxy-2,15-dimethyl-14-[(2R)-4-[(2-sulfoethyl)carbamoyl]butan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}oxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C32H53NO12S/c1-16(4-9-24(35)33-12-13-46(41,42)43)20-7-8-21-19-6-5-17-14-18(10-11-31(17,2)22(19)15-23(34)32(20,21)3)44-30-27(38)25(36)26(37)28(45-30)29(39)40/h16-23,25-28,30,34,36-38H,4-15H2,1-3H3,(H,33,35)(H,39,40)(H,41,42,43)/t16-,17-,18-,19+,20-,21+,22+,23+,25?,26?,27?,28?,30?,31+,32-/m1/s1

InChI Key

AELQGKOLJLCUOY-AFPGWOAKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as taurinated bile acids and derivatives. These are bile acid derivatives containing a taurine conjugated to the bile acid moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Taurinated bile acids and derivatives

Alternative Parents

Substituents

Taurinated bile acid
Steroid-glucuronide-skeleton
Steroidal glycoside
Monohydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Hydroxysteroid
12-hydroxysteroid
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Fatty acyl
Pyran
Oxane
N-acyl-amine
Monosaccharide
Hydroxy acid
Fatty amide
Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Cyclic alcohol
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240734)

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	0.13	ALOGPS
logP	-0.29	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	-1	ChemAxon
pKa (Strongest Basic)	-0.28	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	220.15 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	162.88 m³·mol⁻¹	ChemAxon
Polarizability	72.75 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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]-	277.786	30932474
DeepCCS	[M+Na]+	251.561	30932474
AllCCS	[M+H]+	246.0	32859911
AllCCS	[M+H-H2O]+	245.7	32859911
AllCCS	[M+NH4]+	246.3	32859911
AllCCS	[M+Na]+	246.4	32859911
AllCCS	[M-H]-	232.5	32859911
AllCCS	[M+Na-2H]-	236.7	32859911
AllCCS	[M+HCOO]-	241.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	13.751 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.78 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3007.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	157.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	196.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	356.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	448.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	575.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	632.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	983.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	544.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1583.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	353.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	414.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	298.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	226.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	141.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Taurodeoxycholic acid 3-glucuronide	C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OC1OC(C(O)C(O)C1O)C(O)=O	5634.1	Standard polar	33892256
Taurodeoxycholic acid 3-glucuronide	C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OC1OC(C(O)C(O)C1O)C(O)=O	4927.7	Standard non polar	33892256
Taurodeoxycholic acid 3-glucuronide	C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OC1OC(C(O)C(O)C1O)C(O)=O	5676.8	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 - Taurodeoxycholic acid 3-glucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurodeoxycholic acid 3-glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurodeoxycholic acid 3-glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurodeoxycholic acid 3-glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurodeoxycholic acid 3-glucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurodeoxycholic acid 3-glucuronide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurodeoxycholic acid 3-glucuronide GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurodeoxycholic acid 3-glucuronide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurodeoxycholic acid 3-glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurodeoxycholic acid 3-glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurodeoxycholic acid 3-glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurodeoxycholic acid 3-glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurodeoxycholic acid 3-glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurodeoxycholic acid 3-glucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurodeoxycholic acid 3-glucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurodeoxycholic acid 3-glucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurodeoxycholic acid 3-glucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurodeoxycholic acid 3-glucuronide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurodeoxycholic acid 3-glucuronide GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurodeoxycholic acid 3-glucuronide GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurodeoxycholic acid 3-glucuronide GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurodeoxycholic acid 3-glucuronide GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurodeoxycholic acid 3-glucuronide GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurodeoxycholic acid 3-glucuronide GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurodeoxycholic acid 3-glucuronide GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-10-18	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 - Taurodeoxycholic acid 3-glucuronide 10V, Negative-QTOF	splash10-00di-0000009000-bb464ac6119c10973d75	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurodeoxycholic acid 3-glucuronide 20V, Negative-QTOF	splash10-00di-4200239000-96636c403176a27b59ee	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurodeoxycholic acid 3-glucuronide 40V, Negative-QTOF	splash10-0a59-9100322000-865bc053dc9faf845a13	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurodeoxycholic acid 3-glucuronide 10V, Positive-QTOF	splash10-0a4l-0000109000-68f585aa0a8be2165bb5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurodeoxycholic acid 3-glucuronide 20V, Positive-QTOF	splash10-0c30-3527904000-74cfb3675402a456cf1e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurodeoxycholic acid 3-glucuronide 40V, Positive-QTOF	splash10-000t-8639230000-8da1520d68b887a1733d	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	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

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

156960931

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

Not Available

Showing metabocard for Taurodeoxycholic acid 3-glucuronide (HMDB0240734)

MOL for HMDB0240734 (Taurodeoxycholic acid 3-glucuronide)

3D MOL for HMDB0240734 (Taurodeoxycholic acid 3-glucuronide)

3D SDF for HMDB0240734 (Taurodeoxycholic acid 3-glucuronide)

3D-SDF for HMDB0240734 (Taurodeoxycholic acid 3-glucuronide)

PDB for HMDB0240734 (Taurodeoxycholic acid 3-glucuronide)

3D PDB for HMDB0240734 (Taurodeoxycholic acid 3-glucuronide)

SMILES for HMDB0240734 (Taurodeoxycholic acid 3-glucuronide)

INCHI for HMDB0240734 (Taurodeoxycholic acid 3-glucuronide)

Structure for HMDB0240734 (Taurodeoxycholic acid 3-glucuronide)

3D Structure for HMDB0240734 (Taurodeoxycholic acid 3-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra