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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2020-11-01 18:42:01 UTC

Update Date

2022-03-07 03:18:21 UTC

HMDB ID

HMDB0240728

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Glycocholic acid 3-sulfate

Description

2-({4-[9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-1-hydroxypentylidene}amino)acetic acid belongs to the class of organic compounds known as glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton. 2-({4-[9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-1-hydroxypentylidene}amino)acetic acid is possibly neutral.

Structure

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


  Mrv1652311012019422D          

 37 40  0  0  0  0            999 V2000
   -3.5635   -2.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -1.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -1.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233   -2.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3642   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837   -0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0316   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0935   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6456   -1.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3906   -1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9427   -0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7496   -0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0046   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4525   -2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7075   -2.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5145   -3.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0665   -2.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8115   -1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8735   -2.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1284   -3.3548    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3833   -4.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9130   -3.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3438   -3.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9005   -2.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6877    0.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7345   -2.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4185   -2.0931    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 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
 12 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
 24 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
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 24 34  1  0  0  0  0
 21 35  1  0  0  0  0
 17 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END

HMDB0240728
     RDKit          3D
Glycocholic acid 3-sulfate
 80 83  0  0  0  0  0  0  0  0999 V2000
    3.5853   -2.9448   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   -1.7589    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115   -0.8167    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673   -0.2713    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4993    0.6693    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    0.9409    2.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6256    1.2577    0.2484 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4948    2.1914    0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    2.6615    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6674    2.2362   -1.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5629    3.5566    0.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698   -1.4577   -1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816   -2.8035   -1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638   -2.4942   -2.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -1.1319   -1.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151   -1.1293   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338   -1.9150    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575   -3.2289   -0.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680   -1.3238    1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909   -0.6694    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8995   -0.5124    1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386    0.8367    1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0975    1.4734    0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4411    1.9486    1.7836 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.8029    1.0201    2.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2996    3.3574    2.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7451    1.9456    0.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059    1.7010    1.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4828    1.8454    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683    0.5470   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701    0.5917   -1.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8678    0.3551   -0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    1.0555   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392    0.4124   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474    1.5092   -0.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -0.4562   -1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    0.5275   -2.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3781   -3.0394    0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321   -3.8867   -0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617   -2.6633   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419   -2.2325    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.0763    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -1.4045    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3265   -1.0201   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556    0.3214   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8479    1.0231   -0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9381    3.0910    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9495    1.6397    1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4945    3.9267    1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -1.3979   -1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238   -3.3268   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276   -3.5016   -1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204   -3.2525   -2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741   -2.5059   -3.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754   -0.6128   -2.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246   -1.5248   -1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286   -2.0350    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293   -3.6956    0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275   -0.7114    1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525   -2.1970    1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637   -1.4576   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8363   -0.8674    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7935   -1.2269    2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5023    0.7899    2.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8210    2.8162    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195    1.4058    2.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412    2.7275    2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893    2.4825   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    2.5217    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5809   -0.4093   -1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562    0.8748   -2.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9395    1.3829   -1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015    0.7309   -2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523    1.2264    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    2.1116   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -0.0528    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2440    1.9821    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151    0.6203   -2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422    0.1786   -3.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537    1.5186   -2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 22 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 12  1  0
 36 15  1  0
 32 16  1  0
 30 20  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  0
 37 78  1  0
 37 79  1  0
 37 80  1  0
M  END


  Mrv1652311012019422D          

 37 40  0  0  0  0            999 V2000
   -3.5635   -2.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -1.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -1.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233   -2.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3642   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837   -0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0316   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0935   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6456   -1.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3906   -1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9427   -0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7496   -0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0046   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4525   -2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7075   -2.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5145   -3.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0665   -2.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8115   -1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8735   -2.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1284   -3.3548    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3833   -4.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9130   -3.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3438   -3.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9005   -2.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6877    0.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7345   -2.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4185   -2.0931    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 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
 12 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
 24 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
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 24 34  1  0  0  0  0
 21 35  1  0  0  0  0
 17 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240728

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(=O)NCC(O)=O)C1CCC2C3C(O)CC4CC(CCC4(C)C3CC(O)C12C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H43NO9S/c1-14(4-7-22(30)27-13-23(31)32)17-5-6-18-24-19(12-21(29)26(17,18)3)25(2)9-8-16(36-37(33,34)35)10-15(25)11-20(24)28/h14-21,24,28-29H,4-13H2,1-3H3,(H,27,30)(H,31,32)(H,33,34,35)

> <INCHI_KEY>
ZXUWKFXQTSOVDY-UHFFFAOYSA-N

> <FORMULA>
C26H43NO9S

> <MOLECULAR_WEIGHT>
545.69

> <EXACT_MASS>
545.265853143

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
58.434611729808594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido}acetic acid

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
-0.2131961598492877

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7733191139174087

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8435696360957898

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1474764663353728

> <JCHEM_POLAR_SURFACE_AREA>
170.45999999999998

> <JCHEM_REFRACTIVITY>
133.58459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240728
     RDKit          3D
Glycocholic acid 3-sulfate
 80 83  0  0  0  0  0  0  0  0999 V2000
    3.5853   -2.9448   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   -1.7589    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115   -0.8167    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673   -0.2713    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4993    0.6693    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    0.9409    2.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6256    1.2577    0.2484 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4948    2.1914    0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    2.6615    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6674    2.2362   -1.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5629    3.5566    0.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698   -1.4577   -1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816   -2.8035   -1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638   -2.4942   -2.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -1.1319   -1.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151   -1.1293   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338   -1.9150    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575   -3.2289   -0.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680   -1.3238    1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909   -0.6694    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8995   -0.5124    1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386    0.8367    1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0975    1.4734    0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4411    1.9486    1.7836 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.8029    1.0201    2.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2996    3.3574    2.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7451    1.9456    0.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059    1.7010    1.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4828    1.8454    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683    0.5470   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701    0.5917   -1.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8678    0.3551   -0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    1.0555   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392    0.4124   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474    1.5092   -0.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -0.4562   -1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    0.5275   -2.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3781   -3.0394    0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321   -3.8867   -0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617   -2.6633   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419   -2.2325    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.0763    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -1.4045    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3265   -1.0201   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556    0.3214   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8479    1.0231   -0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9381    3.0910    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9495    1.6397    1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4945    3.9267    1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -1.3979   -1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238   -3.3268   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276   -3.5016   -1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204   -3.2525   -2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741   -2.5059   -3.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754   -0.6128   -2.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246   -1.5248   -1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286   -2.0350    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293   -3.6956    0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275   -0.7114    1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525   -2.1970    1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637   -1.4576   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8363   -0.8674    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7935   -1.2269    2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5023    0.7899    2.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8210    2.8162    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195    1.4058    2.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412    2.7275    2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893    2.4825   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    2.5217    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5809   -0.4093   -1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562    0.8748   -2.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9395    1.3829   -1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015    0.7309   -2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523    1.2264    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    2.1116   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -0.0528    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2440    1.9821    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151    0.6203   -2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422    0.1786   -3.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537    1.5186   -2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 22 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 12  1  0
 36 15  1  0
 32 16  1  0
 30 20  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  0
 37 78  1  0
 37 79  1  0
 37 80  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      -6.652  -4.560   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.652  -3.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.318  -2.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.984  -3.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.651  -2.250   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.651  -0.710   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -1.317  -3.020   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.017  -2.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.350  -3.020   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.684  -2.250   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.350  -4.560   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -7.986  -2.250   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.146  -0.719   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.653  -0.399   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.423  -1.732   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.392  -2.877   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.868  -4.341   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.375  -4.661   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.405  -3.517   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -11.929  -2.052   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.960  -0.908   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -14.466  -1.228   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.942  -2.693   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -13.911  -3.837   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -14.387  -5.302   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -15.894  -5.622   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -16.924  -4.478   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -16.448  -3.013   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -18.430  -4.798   0.000  0.00  0.00           O+0
HETATM   30  S   UNK     0     -18.906  -6.262   0.000  0.00  0.00           S+0
HETATM   31  O   UNK     0     -19.382  -7.727   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -20.371  -5.786   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -17.442  -6.738   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -12.881  -4.982   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -12.484   0.557   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -8.838  -5.486   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -8.248  -3.907   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    2   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   12   17   37                                             
CONECT   17   16   18   36                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   15   21                                                  
CONECT   21   20   22   35                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   19   25   34                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   24                                                            
CONECT   35   21                                                            
CONECT   36   17                                                            
CONECT   37   16                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0240728
HETATM    1  C1  UNL     1       3.585  -2.945  -0.209  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.631  -1.759   0.172  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.512  -0.817   0.864  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.667  -0.271   0.087  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.499   0.669   0.869  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.216   0.941   2.056  1.00  0.00           O  
HETATM    7  N1  UNL     1       6.626   1.258   0.248  1.00  0.00           N  
HETATM    8  C6  UNL     1       7.495   2.191   0.946  1.00  0.00           C  
HETATM    9  C7  UNL     1       8.594   2.661   0.085  1.00  0.00           C  
HETATM   10  O2  UNL     1       8.667   2.236  -1.094  1.00  0.00           O  
HETATM   11  O3  UNL     1       9.563   3.557   0.506  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.970  -1.458  -1.089  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.282  -2.804  -1.443  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.164  -2.494  -2.357  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.272  -1.132  -1.939  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.515  -1.129  -1.098  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.534  -1.915   0.127  1.00  0.00           C  
HETATM   18  O4  UNL     1      -1.957  -3.229  -0.192  1.00  0.00           O  
HETATM   19  C14 UNL     1      -2.568  -1.324   1.095  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.691  -0.669   0.315  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.900  -0.512   1.168  1.00  0.00           C  
HETATM   22  C17 UNL     1      -5.139   0.837   1.725  1.00  0.00           C  
HETATM   23  O5  UNL     1      -6.098   1.473   0.945  1.00  0.00           O  
HETATM   24  S1  UNL     1      -7.441   1.949   1.784  1.00  0.00           S  
HETATM   25  O6  UNL     1      -7.803   1.020   2.898  1.00  0.00           O  
HETATM   26  O7  UNL     1      -7.300   3.357   2.284  1.00  0.00           O  
HETATM   27  O8  UNL     1      -8.745   1.946   0.694  1.00  0.00           O  
HETATM   28  C18 UNL     1      -3.906   1.701   1.706  1.00  0.00           C  
HETATM   29  C19 UNL     1      -3.483   1.845   0.267  1.00  0.00           C  
HETATM   30  C20 UNL     1      -3.268   0.547  -0.442  1.00  0.00           C  
HETATM   31  C21 UNL     1      -4.170   0.592  -1.694  1.00  0.00           C  
HETATM   32  C22 UNL     1      -1.868   0.355  -0.951  1.00  0.00           C  
HETATM   33  C23 UNL     1      -0.808   1.055  -0.203  1.00  0.00           C  
HETATM   34  C24 UNL     1       0.539   0.412  -0.132  1.00  0.00           C  
HETATM   35  O9  UNL     1       1.447   1.509  -0.112  1.00  0.00           O  
HETATM   36  C25 UNL     1       0.925  -0.456  -1.275  1.00  0.00           C  
HETATM   37  C26 UNL     1       1.434   0.528  -2.361  1.00  0.00           C  
HETATM   38  H1  UNL     1       4.378  -3.039   0.562  1.00  0.00           H  
HETATM   39  H2  UNL     1       3.032  -3.887  -0.198  1.00  0.00           H  
HETATM   40  H3  UNL     1       4.062  -2.663  -1.146  1.00  0.00           H  
HETATM   41  H4  UNL     1       1.942  -2.232   0.898  1.00  0.00           H  
HETATM   42  H5  UNL     1       2.956  -0.076   1.448  1.00  0.00           H  
HETATM   43  H6  UNL     1       4.033  -1.404   1.701  1.00  0.00           H  
HETATM   44  H7  UNL     1       5.326  -1.020  -0.343  1.00  0.00           H  
HETATM   45  H8  UNL     1       4.256   0.321  -0.763  1.00  0.00           H  
HETATM   46  H9  UNL     1       6.848   1.023  -0.735  1.00  0.00           H  
HETATM   47  H10 UNL     1       6.938   3.091   1.292  1.00  0.00           H  
HETATM   48  H11 UNL     1       7.950   1.640   1.809  1.00  0.00           H  
HETATM   49  H12 UNL     1       9.495   3.927   1.437  1.00  0.00           H  
HETATM   50  H13 UNL     1       2.771  -1.398  -1.891  1.00  0.00           H  
HETATM   51  H14 UNL     1       0.924  -3.327  -0.561  1.00  0.00           H  
HETATM   52  H15 UNL     1       2.028  -3.502  -1.922  1.00  0.00           H  
HETATM   53  H16 UNL     1      -0.620  -3.252  -2.333  1.00  0.00           H  
HETATM   54  H17 UNL     1       0.574  -2.506  -3.410  1.00  0.00           H  
HETATM   55  H18 UNL     1      -0.575  -0.613  -2.886  1.00  0.00           H  
HETATM   56  H19 UNL     1      -2.325  -1.525  -1.784  1.00  0.00           H  
HETATM   57  H20 UNL     1      -0.629  -2.035   0.708  1.00  0.00           H  
HETATM   58  H21 UNL     1      -2.129  -3.696   0.649  1.00  0.00           H  
HETATM   59  H22 UNL     1      -2.127  -0.711   1.871  1.00  0.00           H  
HETATM   60  H23 UNL     1      -3.053  -2.197   1.626  1.00  0.00           H  
HETATM   61  H24 UNL     1      -3.964  -1.458  -0.456  1.00  0.00           H  
HETATM   62  H25 UNL     1      -5.836  -0.867   0.650  1.00  0.00           H  
HETATM   63  H26 UNL     1      -4.794  -1.227   2.036  1.00  0.00           H  
HETATM   64  H27 UNL     1      -5.502   0.790   2.774  1.00  0.00           H  
HETATM   65  H28 UNL     1      -8.821   2.816   0.233  1.00  0.00           H  
HETATM   66  H29 UNL     1      -3.120   1.406   2.392  1.00  0.00           H  
HETATM   67  H30 UNL     1      -4.241   2.727   2.034  1.00  0.00           H  
HETATM   68  H31 UNL     1      -4.289   2.482  -0.212  1.00  0.00           H  
HETATM   69  H32 UNL     1      -2.596   2.522   0.265  1.00  0.00           H  
HETATM   70  H33 UNL     1      -4.581  -0.409  -1.912  1.00  0.00           H  
HETATM   71  H34 UNL     1      -3.556   0.875  -2.590  1.00  0.00           H  
HETATM   72  H35 UNL     1      -4.939   1.383  -1.602  1.00  0.00           H  
HETATM   73  H36 UNL     1      -1.802   0.731  -2.021  1.00  0.00           H  
HETATM   74  H37 UNL     1      -1.152   1.226   0.860  1.00  0.00           H  
HETATM   75  H38 UNL     1      -0.750   2.112  -0.605  1.00  0.00           H  
HETATM   76  H39 UNL     1       0.685  -0.053   0.865  1.00  0.00           H  
HETATM   77  H40 UNL     1       1.244   1.982   0.737  1.00  0.00           H  
HETATM   78  H41 UNL     1       2.515   0.620  -2.361  1.00  0.00           H  
HETATM   79  H42 UNL     1       1.142   0.179  -3.378  1.00  0.00           H  
HETATM   80  H43 UNL     1       0.954   1.519  -2.240  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   12   41
CONECT    3    4   42   43
CONECT    4    5   44   45
CONECT    5    6    6    7
CONECT    7    8   46
CONECT    8    9   47   48
CONECT    9   10   10   11
CONECT   11   49
CONECT   12   13   36   50
CONECT   13   14   51   52
CONECT   14   15   53   54
CONECT   15   16   36   55
CONECT   16   17   32   56
CONECT   17   18   19   57
CONECT   18   58
CONECT   19   20   59   60
CONECT   20   21   30   61
CONECT   21   22   62   63
CONECT   22   23   28   64
CONECT   23   24
CONECT   24   25   25   26   26
CONECT   24   27
CONECT   27   65
CONECT   28   29   66   67
CONECT   29   30   68   69
CONECT   30   31   32
CONECT   31   70   71   72
CONECT   32   33   73
CONECT   33   34   74   75
CONECT   34   35   36   76
CONECT   35   77
CONECT   36   37
CONECT   37   78   79   80
END

HMDB0240728
     RDKit          3D
Glycocholic acid 3-sulfate
 80 83  0  0  0  0  0  0  0  0999 V2000
    3.5853   -2.9448   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   -1.7589    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115   -0.8167    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673   -0.2713    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4993    0.6693    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    0.9409    2.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6256    1.2577    0.2484 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4948    2.1914    0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    2.6615    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6674    2.2362   -1.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5629    3.5566    0.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698   -1.4577   -1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816   -2.8035   -1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638   -2.4942   -2.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -1.1319   -1.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151   -1.1293   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338   -1.9150    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575   -3.2289   -0.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680   -1.3238    1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909   -0.6694    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8995   -0.5124    1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386    0.8367    1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0975    1.4734    0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4411    1.9486    1.7836 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.8029    1.0201    2.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2996    3.3574    2.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7451    1.9456    0.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059    1.7010    1.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4828    1.8454    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683    0.5470   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701    0.5917   -1.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8678    0.3551   -0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    1.0555   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392    0.4124   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474    1.5092   -0.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -0.4562   -1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    0.5275   -2.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3781   -3.0394    0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321   -3.8867   -0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617   -2.6633   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419   -2.2325    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.0763    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -1.4045    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3265   -1.0201   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556    0.3214   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8479    1.0231   -0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9381    3.0910    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9495    1.6397    1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4945    3.9267    1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -1.3979   -1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238   -3.3268   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276   -3.5016   -1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204   -3.2525   -2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741   -2.5059   -3.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754   -0.6128   -2.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246   -1.5248   -1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286   -2.0350    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293   -3.6956    0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275   -0.7114    1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525   -2.1970    1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637   -1.4576   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8363   -0.8674    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7935   -1.2269    2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5023    0.7899    2.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8210    2.8162    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195    1.4058    2.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412    2.7275    2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893    2.4825   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    2.5217    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5809   -0.4093   -1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562    0.8748   -2.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9395    1.3829   -1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015    0.7309   -2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523    1.2264    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    2.1116   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -0.0528    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2440    1.9821    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151    0.6203   -2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422    0.1786   -3.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537    1.5186   -2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 22 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 12  1  0
 36 15  1  0
 32 16  1  0
 30 20  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  0
 37 78  1  0
 37 79  1  0
 37 80  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-({4-[9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-1-hydroxypentylidene}amino)acetate	Generator
2-({4-[9,16-dihydroxy-2,15-dimethyl-5-(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-1-hydroxypentylidene}amino)acetate	Generator
2-({4-[9,16-dihydroxy-2,15-dimethyl-5-(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-1-hydroxypentylidene}amino)acetic acid	Generator

Chemical Formula

C₂₆H₄₃NO₉S

Average Molecular Weight

545.69

Monoisotopic Molecular Weight

545.265853143

IUPAC Name

2-{4-[9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido}acetic acid

Traditional Name

{4-[9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido}acetic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(=O)NCC(O)=O)C1CCC2C3C(O)CC4CC(CCC4(C)C3CC(O)C12C)OS(O)(=O)=O

InChI Identifier

InChI=1S/C26H43NO9S/c1-14(4-7-22(30)27-13-23(31)32)17-5-6-18-24-19(12-21(29)26(17,18)3)25(2)9-8-16(36-37(33,34)35)10-15(25)11-20(24)28/h14-21,24,28-29H,4-13H2,1-3H3,(H,27,30)(H,31,32)(H,33,34,35)

InChI Key

ZXUWKFXQTSOVDY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Glycinated bile acids and derivatives

Alternative Parents

Substituents

Glycinated bile acid
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Sulfated steroid skeleton
12-hydroxysteroid
Hydroxysteroid
7-hydroxysteroid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Sulfate-ester
Sulfuric acid monoester
Fatty acyl
Alkyl sulfate
Sulfuric acid ester
N-acyl-amine
Fatty amide
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Carbonyl group
Organonitrogen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 32966057)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

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	ALOGPS
logP	-0.21	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	-0.15	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.46 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	133.58 m³·mol⁻¹	ChemAxon
Polarizability	58.43 Å³	ChemAxon
Number of Rings	4	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]-	251.992	30932474
DeepCCS	[M+Na]+	227.559	30932474
AllCCS	[M+H]+	225.0	32859911
AllCCS	[M+H-H2O]+	223.8	32859911
AllCCS	[M+NH4]+	226.1	32859911
AllCCS	[M+Na]+	226.4	32859911
AllCCS	[M-H]-	218.0	32859911
AllCCS	[M+Na-2H]-	220.7	32859911
AllCCS	[M+HCOO]-	223.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycocholic acid 3-sulfate	CC(CCC(=O)NCC(O)=O)C1CCC2C3C(O)CC4CC(CCC4(C)C3CC(O)C12C)OS(O)(=O)=O	5198.5	Standard polar	33892256
Glycocholic acid 3-sulfate	CC(CCC(=O)NCC(O)=O)C1CCC2C3C(O)CC4CC(CCC4(C)C3CC(O)C12C)OS(O)(=O)=O	3075.3	Standard non polar	33892256
Glycocholic acid 3-sulfate	CC(CCC(=O)NCC(O)=O)C1CCC2C3C(O)CC4CC(CCC4(C)C3CC(O)C12C)OS(O)(=O)=O	4631.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glycocholic acid 3-sulfate,1TMS,isomer #1	CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C	4646.5	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,1TMS,isomer #2	CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C	4646.3	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,1TMS,isomer #3	CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4631.1	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,1TMS,isomer #4	CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4697.5	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,1TMS,isomer #5	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C	4622.0	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,2TMS,isomer #1	CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C	4572.0	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,2TMS,isomer #10	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4620.2	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,2TMS,isomer #2	CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4543.6	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,2TMS,isomer #3	CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4613.4	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,2TMS,isomer #4	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C	4588.6	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,2TMS,isomer #5	CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4551.7	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,2TMS,isomer #6	CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4625.9	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,2TMS,isomer #7	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C	4548.4	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,2TMS,isomer #8	CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4608.3	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,2TMS,isomer #9	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4540.0	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,3TMS,isomer #1	CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4376.7	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,3TMS,isomer #10	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4443.1	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,3TMS,isomer #2	CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4452.7	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,3TMS,isomer #3	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C	4422.6	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,3TMS,isomer #4	CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4430.6	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,3TMS,isomer #5	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4422.7	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,3TMS,isomer #6	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4501.9	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,3TMS,isomer #7	CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4439.2	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,3TMS,isomer #8	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4388.1	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,3TMS,isomer #9	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4438.9	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,4TMS,isomer #1	CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4235.8	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,4TMS,isomer #1	CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4687.5	Standard non polar	33892256
Glycocholic acid 3-sulfate,4TMS,isomer #1	CC(CCC(=O)NCC(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4956.8	Standard polar	33892256
Glycocholic acid 3-sulfate,4TMS,isomer #2	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4237.6	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,4TMS,isomer #2	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4727.4	Standard non polar	33892256
Glycocholic acid 3-sulfate,4TMS,isomer #2	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	5031.1	Standard polar	33892256
Glycocholic acid 3-sulfate,4TMS,isomer #3	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4291.5	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,4TMS,isomer #3	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4802.8	Standard non polar	33892256
Glycocholic acid 3-sulfate,4TMS,isomer #3	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	5146.4	Standard polar	33892256
Glycocholic acid 3-sulfate,4TMS,isomer #4	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4289.5	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,4TMS,isomer #4	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4813.0	Standard non polar	33892256
Glycocholic acid 3-sulfate,4TMS,isomer #4	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	5113.0	Standard polar	33892256
Glycocholic acid 3-sulfate,4TMS,isomer #5	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4256.7	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,4TMS,isomer #5	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4719.4	Standard non polar	33892256
Glycocholic acid 3-sulfate,4TMS,isomer #5	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	5014.2	Standard polar	33892256
Glycocholic acid 3-sulfate,1TBDMS,isomer #1	CC(CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C	4900.8	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,1TBDMS,isomer #2	CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C	4881.6	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,1TBDMS,isomer #3	CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4864.4	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,1TBDMS,isomer #4	CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C	4902.4	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,1TBDMS,isomer #5	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C	4862.5	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,2TBDMS,isomer #1	CC(CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C	5072.4	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,2TBDMS,isomer #10	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C	5080.5	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,2TBDMS,isomer #2	CC(CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	5041.3	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,2TBDMS,isomer #3	CC(CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C	5075.3	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,2TBDMS,isomer #4	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C	5089.7	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,2TBDMS,isomer #5	CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	5036.1	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,2TBDMS,isomer #6	CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C	5048.5	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,2TBDMS,isomer #7	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C	5034.7	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,2TBDMS,isomer #8	CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	5037.1	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,2TBDMS,isomer #9	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	5018.1	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,3TBDMS,isomer #1	CC(CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	5125.7	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,3TBDMS,isomer #10	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	5139.6	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,3TBDMS,isomer #2	CC(CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C	5131.1	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,3TBDMS,isomer #3	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C	5147.4	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,3TBDMS,isomer #4	CC(CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	5117.1	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,3TBDMS,isomer #5	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	5150.0	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,3TBDMS,isomer #6	CC(CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C	5198.4	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,3TBDMS,isomer #7	CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	5115.6	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,3TBDMS,isomer #8	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	5114.9	Semi standard non polar	33892256
Glycocholic acid 3-sulfate,3TBDMS,isomer #9	CC(CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C	5137.7	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 - Glycocholic acid 3-sulfate GC-MS ("Glycocholic acid 3-sulfate,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycocholic acid 3-sulfate GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-10-14	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 - Glycocholic acid 3-sulfate 10V, Negative-QTOF	splash10-0006-0000090000-666e510205bd7909e28c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycocholic acid 3-sulfate 20V, Negative-QTOF	splash10-004l-4000790000-f368118ea9b45b043daf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycocholic acid 3-sulfate 40V, Negative-QTOF	splash10-05g1-9002210000-9680056954992689365b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycocholic acid 3-sulfate 10V, Positive-QTOF	splash10-002b-0000390000-b706482e1a2d064f9b22	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycocholic acid 3-sulfate 20V, Positive-QTOF	splash10-0f8i-1035920000-f79f72048bca9c272efd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycocholic acid 3-sulfate 40V, Positive-QTOF	splash10-0aba-9237100000-9a33ce365532e4c9174a	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

Not Available

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 Glycocholic acid 3-sulfate (HMDB0240728)

MOL for HMDB0240728 (Glycocholic acid 3-sulfate)

3D MOL for HMDB0240728 (Glycocholic acid 3-sulfate)

3D SDF for HMDB0240728 (Glycocholic acid 3-sulfate)

3D-SDF for HMDB0240728 (Glycocholic acid 3-sulfate)

PDB for HMDB0240728 (Glycocholic acid 3-sulfate)

3D PDB for HMDB0240728 (Glycocholic acid 3-sulfate)

SMILES for HMDB0240728 (Glycocholic acid 3-sulfate)

INCHI for HMDB0240728 (Glycocholic acid 3-sulfate)

Structure for HMDB0240728 (Glycocholic acid 3-sulfate)

3D Structure for HMDB0240728 (Glycocholic acid 3-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra