NP-MRD: Showing NP-Card for tauroselocholic acid (NP0038278)

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Record Information

Version

2.0

Created at

2021-06-20 21:00:29 UTC

Updated at

2021-06-30 00:10:59 UTC

NP-MRD ID

NP0038278

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tauroselocholic acid

Provided By

JEOL Database JEOL Logo

Description

Tauroselocholic acid, also known as tauroselocholate, 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. tauroselocholic acid is found in Selenaretos thibetanus CUVIER. tauroselocholic acid was first documented in 2009 (PMID: 19420790). Based on a literature review very few articles have been published on Tauroselocholic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123003D          

 80 83  0  0  0  0            999 V2000
   -1.6088    4.9715    2.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584    4.9240    1.8072 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4051    5.5909    0.4159 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9265    5.9153   -0.2783 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2295    4.9723   -1.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067    4.7156   -2.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    4.4404   -1.4094 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482    3.5032   -2.4338 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9321    2.4871   -1.8891 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3575    1.2720   -3.1259 S   0  0  2  0  0  6  0  0  0  0  0  0
    5.2587    0.3021   -2.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    1.9360   -4.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    0.5445   -3.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481    3.5451    1.7849 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9941    3.1198    3.1795 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2208    1.5976    3.1073 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9344    1.2546    1.6479 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792   -0.2169    1.2634 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8516   -1.1216    1.6949 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1031   -0.6275    1.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681   -2.5659    1.2338 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3192   -2.7531   -0.2574 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5689   -2.7427   -1.1597 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2521   -3.0433   -2.6287 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8668   -2.0304   -3.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563   -3.0784   -2.9332 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0491   -1.8723   -2.3174 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1766   -1.7959   -0.7565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1604   -2.3367   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -0.3067   -0.2813 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6636    0.1452   -0.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779    0.6873   -0.7161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4118    2.1331   -0.2551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2119    2.2301    1.2626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5438    1.8907    1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856    4.4530    3.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844    6.0123    2.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119    4.5552    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4018    5.5855    2.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265    6.5469    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604    4.9900   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535    5.9504    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616    6.9145   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691    4.7873   -0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0752    3.0047   -2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4081    4.1012   -3.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8654    2.9757   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    1.9591   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0661   -0.4428   -3.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493    3.7023    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326    3.6433    3.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005    3.3520    3.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386    1.0744    3.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438    1.3368    3.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347    1.5699    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118   -0.5700    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199   -1.1253    2.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361   -0.2802    0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721   -3.1426    1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611   -3.0100    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404   -3.7851   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1273   -1.8079   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2603   -3.5164   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075   -3.9995   -2.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156   -2.4079   -4.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -3.0646   -4.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -4.0049   -2.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0072   -1.8953   -2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537   -0.9778   -2.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286   -3.3738   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227   -1.7617   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -2.3265    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735    0.4318   -1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598    0.7111   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532    0.3683   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816    2.4923   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435    2.7677   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224    0.8392    1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714    2.4639    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    2.0918    3.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 17  1  0  0  0  0
 23 22  1  0  0  0  0
 28 27  1  0  0  0  0
 28 22  1  0  0  0  0
 28 30  1  0  0  0  0
 22 21  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
 14 34  1  0  0  0  0
 21 19  1  0  0  0  0
 14  2  1  0  0  0  0
 19 18  1  0  0  0  0
  2  3  1  0  0  0  0
 30 18  1  0  0  0  0
  3  4  1  0  0  0  0
 30 32  1  0  0  0  0
  4  5  1  0  0  0  0
 18 17  1  0  0  0  0
  5  7  1  0  0  0  0
 34 33  1  0  0  0  0
  7  8  1  0  0  0  0
 33 32  1  0  0  0  0
  8  9  1  0  0  0  0
 28 29  1  1  0  0  0
  9 10  1  0  0  0  0
 26 24  1  0  0  0  0
 10 13  1  6  0  0  0
 10 11  2  0  0  0  0
 30 31  1  6  0  0  0
 10 12  2  0  0  0  0
 26 27  1  0  0  0  0
  5  6  2  0  0  0  0
 22 61  1  1  0  0  0
  2  1  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
 19 20  1  0  0  0  0
 34 35  1  1  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 24 64  1  6  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 19 57  1  1  0  0  0
 18 56  1  1  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 31 73  1  0  0  0  0
 20 58  1  0  0  0  0
 17 55  1  6  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 14 50  1  6  0  0  0
  2 39  1  1  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 13 49  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 25 65  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
M  END

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
   -1.6088    4.9715    2.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584    4.9240    1.8072 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4051    5.5909    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265    5.9153   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295    4.9723   -1.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067    4.7156   -2.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    4.4404   -1.4094 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482    3.5032   -2.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    2.4871   -1.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3575    1.2720   -3.1259 S   0  0  2  0  0  6  0  0  0  0  0  0
    5.2587    0.3021   -2.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    1.9360   -4.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    0.5445   -3.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481    3.5451    1.7849 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9941    3.1198    3.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    1.5976    3.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    1.2546    1.6479 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792   -0.2169    1.2634 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8516   -1.1216    1.6949 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1031   -0.6275    1.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681   -2.5659    1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192   -2.7531   -0.2574 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5689   -2.7427   -1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521   -3.0433   -2.6287 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8668   -2.0304   -3.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563   -3.0784   -2.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491   -1.8723   -2.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766   -1.7959   -0.7565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1604   -2.3367   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -0.3067   -0.2813 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6636    0.1452   -0.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779    0.6873   -0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118    2.1331   -0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119    2.2301    1.2626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5438    1.8907    1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856    4.4530    3.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844    6.0123    2.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119    4.5552    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4018    5.5855    2.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265    6.5469    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604    4.9900   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535    5.9504    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616    6.9145   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691    4.7873   -0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0752    3.0047   -2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4081    4.1012   -3.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8654    2.9757   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    1.9591   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0661   -0.4428   -3.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493    3.7023    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326    3.6433    3.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005    3.3520    3.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386    1.0744    3.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438    1.3368    3.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347    1.5699    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118   -0.5700    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199   -1.1253    2.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361   -0.2802    0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721   -3.1426    1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611   -3.0100    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404   -3.7851   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1273   -1.8079   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2603   -3.5164   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075   -3.9995   -2.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156   -2.4079   -4.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -3.0646   -4.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -4.0049   -2.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0072   -1.8953   -2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537   -0.9778   -2.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286   -3.3738   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227   -1.7617   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -2.3265    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735    0.4318   -1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598    0.7111   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532    0.3683   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816    2.4923   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435    2.7677   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224    0.8392    1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714    2.4639    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    2.0918    3.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 17  1  0
 23 22  1  0
 28 27  1  0
 28 22  1  0
 28 30  1  0
 22 21  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 34  1  0
 21 19  1  0
 14  2  1  0
 19 18  1  0
  2  3  1  0
 30 18  1  0
  3  4  1  0
 30 32  1  0
  4  5  1  0
 18 17  1  0
  5  7  1  0
 34 33  1  0
  7  8  1  0
 33 32  1  0
  8  9  1  0
 28 29  1  1
  9 10  1  0
 26 24  1  0
 10 13  1  6
 10 11  2  0
 30 31  1  6
 10 12  2  0
 26 27  1  0
  5  6  2  0
 22 61  1  1
  2  1  1  0
 24 23  1  0
 24 25  1  0
 19 20  1  0
 34 35  1  1
 26 66  1  0
 26 67  1  0
 24 64  1  6
 23 62  1  0
 23 63  1  0
 27 68  1  0
 27 69  1  0
 21 59  1  0
 21 60  1  0
 19 57  1  1
 18 56  1  1
 33 76  1  0
 33 77  1  0
 32 74  1  0
 32 75  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 31 73  1  0
 20 58  1  0
 17 55  1  6
 16 53  1  0
 16 54  1  0
 15 51  1  0
 15 52  1  0
 14 50  1  6
  2 39  1  1
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 13 49  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 25 65  1  0
 35 78  1  0
 35 79  1  0
 35 80  1  0
M  END


  Mrv1652306202123003D          

 80 83  0  0  0  0            999 V2000
   -1.6088    4.9715    2.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584    4.9240    1.8072 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4051    5.5909    0.4159 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9265    5.9153   -0.2783 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2295    4.9723   -1.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067    4.7156   -2.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    4.4404   -1.4094 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482    3.5032   -2.4338 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9321    2.4871   -1.8891 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3575    1.2720   -3.1259 S   0  0  2  0  0  6  0  0  0  0  0  0
    5.2587    0.3021   -2.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    1.9360   -4.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    0.5445   -3.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481    3.5451    1.7849 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9941    3.1198    3.1795 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2208    1.5976    3.1073 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9344    1.2546    1.6479 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792   -0.2169    1.2634 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8516   -1.1216    1.6949 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1031   -0.6275    1.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681   -2.5659    1.2338 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3192   -2.7531   -0.2574 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5689   -2.7427   -1.1597 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2521   -3.0433   -2.6287 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8668   -2.0304   -3.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563   -3.0784   -2.9332 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0491   -1.8723   -2.3174 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1766   -1.7959   -0.7565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1604   -2.3367   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -0.3067   -0.2813 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6636    0.1452   -0.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779    0.6873   -0.7161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4118    2.1331   -0.2551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2119    2.2301    1.2626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5438    1.8907    1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856    4.4530    3.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844    6.0123    2.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119    4.5552    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4018    5.5855    2.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265    6.5469    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604    4.9900   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535    5.9504    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616    6.9145   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691    4.7873   -0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0752    3.0047   -2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4081    4.1012   -3.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8654    2.9757   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    1.9591   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0661   -0.4428   -3.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493    3.7023    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326    3.6433    3.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005    3.3520    3.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386    1.0744    3.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438    1.3368    3.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347    1.5699    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118   -0.5700    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199   -1.1253    2.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361   -0.2802    0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721   -3.1426    1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611   -3.0100    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404   -3.7851   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1273   -1.8079   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2603   -3.5164   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075   -3.9995   -2.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156   -2.4079   -4.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -3.0646   -4.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -4.0049   -2.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0072   -1.8953   -2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537   -0.9778   -2.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286   -3.3738   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227   -1.7617   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -2.3265    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735    0.4318   -1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598    0.7111   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532    0.3683   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816    2.4923   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435    2.7677   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224    0.8392    1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714    2.4639    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    2.0918    3.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 17  1  0  0  0  0
 23 22  1  0  0  0  0
 28 27  1  0  0  0  0
 28 22  1  0  0  0  0
 28 30  1  0  0  0  0
 22 21  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
 14 34  1  0  0  0  0
 21 19  1  0  0  0  0
 14  2  1  0  0  0  0
 19 18  1  0  0  0  0
  2  3  1  0  0  0  0
 30 18  1  0  0  0  0
  3  4  1  0  0  0  0
 30 32  1  0  0  0  0
  4  5  1  0  0  0  0
 18 17  1  0  0  0  0
  5  7  1  0  0  0  0
 34 33  1  0  0  0  0
  7  8  1  0  0  0  0
 33 32  1  0  0  0  0
  8  9  1  0  0  0  0
 28 29  1  1  0  0  0
  9 10  1  0  0  0  0
 26 24  1  0  0  0  0
 10 13  1  6  0  0  0
 10 11  2  0  0  0  0
 30 31  1  6  0  0  0
 10 12  2  0  0  0  0
 26 27  1  0  0  0  0
  5  6  2  0  0  0  0
 22 61  1  1  0  0  0
  2  1  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
 19 20  1  0  0  0  0
 34 35  1  1  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 24 64  1  6  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 19 57  1  1  0  0  0
 18 56  1  1  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 31 73  1  0  0  0  0
 20 58  1  0  0  0  0
 17 55  1  6  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 14 50  1  6  0  0  0
  2 39  1  1  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 13 49  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 25 65  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038278

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C1([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]1([H])[C@]3([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])[S](=O)(=O)O[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]21O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO7S/c1-16(4-7-22(30)27-12-13-35(32,33)34)19-5-6-20-23-21(29)15-17-14-18(28)8-9-25(17,3)26(23,31)11-10-24(19,20)2/h16-21,23,28-29,31H,4-15H2,1-3H3,(H,27,30)(H,32,33,34)/t16-,17+,18-,19-,20+,21-,23-,24-,25+,26-/m1/s1

> <INCHI_KEY>
DEAUOILIUHJFOR-CRXPVRSSSA-N

> <FORMULA>
C26H45NO7S

> <MOLECULAR_WEIGHT>
515.71

> <EXACT_MASS>
515.291673967

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
54.74211364999684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R)-4-[(1R,2S,5R,7S,9R,10R,11S,14R,15R)-1,5,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
0.05336673714891973

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.00191674047765

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.6277028234442534

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1127371602900098

> <JCHEM_POLAR_SURFACE_AREA>
144.16

> <JCHEM_REFRACTIVITY>
132.10829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4R)-4-[(1R,2S,5R,7S,9R,10R,11S,14R,15R)-1,5,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
   -1.6088    4.9715    2.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584    4.9240    1.8072 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4051    5.5909    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265    5.9153   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295    4.9723   -1.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067    4.7156   -2.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    4.4404   -1.4094 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482    3.5032   -2.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    2.4871   -1.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3575    1.2720   -3.1259 S   0  0  2  0  0  6  0  0  0  0  0  0
    5.2587    0.3021   -2.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    1.9360   -4.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    0.5445   -3.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481    3.5451    1.7849 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9941    3.1198    3.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    1.5976    3.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    1.2546    1.6479 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792   -0.2169    1.2634 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8516   -1.1216    1.6949 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1031   -0.6275    1.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681   -2.5659    1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192   -2.7531   -0.2574 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5689   -2.7427   -1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521   -3.0433   -2.6287 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8668   -2.0304   -3.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563   -3.0784   -2.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491   -1.8723   -2.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1604   -2.3367   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6779    0.6873   -0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118    2.1331   -0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5438    1.8907    1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8844    6.0123    2.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9265    6.5469    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604    4.9900   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1691    4.7873   -0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0752    3.0047   -2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4081    4.1012   -3.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5405    1.9591   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0661   -0.4428   -3.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493    3.7023    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326    3.6433    3.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005    3.3520    3.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386    1.0744    3.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438    1.3368    3.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347    1.5699    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118   -0.5700    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199   -1.1253    2.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361   -0.2802    0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721   -3.1426    1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611   -3.0100    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404   -3.7851   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1273   -1.8079   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2603   -3.5164   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075   -3.9995   -2.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156   -2.4079   -4.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -3.0646   -4.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -4.0049   -2.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0072   -1.8953   -2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537   -0.9778   -2.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286   -3.3738   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227   -1.7617   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -2.3265    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735    0.4318   -1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598    0.7111   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532    0.3683   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816    2.4923   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435    2.7677   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224    0.8392    1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714    2.4639    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    2.0918    3.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 17  1  0
 23 22  1  0
 28 27  1  0
 28 22  1  0
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 17 16  1  0
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 15 14  1  0
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 14  2  1  0
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  5  7  1  0
 34 33  1  0
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 33 32  1  0
  8  9  1  0
 28 29  1  1
  9 10  1  0
 26 24  1  0
 10 13  1  6
 10 11  2  0
 30 31  1  6
 10 12  2  0
 26 27  1  0
  5  6  2  0
 22 61  1  1
  2  1  1  0
 24 23  1  0
 24 25  1  0
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 24 64  1  6
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 29 71  1  0
 29 72  1  0
 31 73  1  0
 20 58  1  0
 17 55  1  6
 16 53  1  0
 16 54  1  0
 15 51  1  0
 15 52  1  0
 14 50  1  6
  2 39  1  1
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 13 49  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 25 65  1  0
 35 78  1  0
 35 79  1  0
 35 80  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.609   4.971   2.526  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.258   4.924   1.807  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.405   5.591   0.416  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.927   5.915  -0.278  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.230   4.972  -1.428  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.407   4.716  -2.301  0.00  0.00           O+0
HETATM    7  N   UNK     0       2.502   4.440  -1.409  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.948   3.503  -2.434  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.932   2.487  -1.889  0.00  0.00           C+0
HETATM   10  S   UNK     0       4.357   1.272  -3.126  0.00  0.00           S+0
HETATM   11  O   UNK     0       5.259   0.302  -2.548  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.650   1.936  -4.376  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.922   0.545  -3.267  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.448   3.545   1.785  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.994   3.120   3.180  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.221   1.598   3.107  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.934   1.255   1.648  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.679  -0.217   1.263  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.852  -1.122   1.695  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.103  -0.628   1.226  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.668  -2.566   1.234  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.319  -2.753  -0.257  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.569  -2.743  -1.160  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.252  -3.043  -2.629  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.867  -2.030  -3.442  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.756  -3.078  -2.933  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.049  -1.872  -2.317  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.177  -1.796  -0.757  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.160  -2.337  -0.175  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.435  -0.307  -0.281  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.664   0.145  -0.894  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.678   0.687  -0.716  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.412   2.133  -0.255  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.212   2.230   1.263  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.544   1.891   1.972  0.00  0.00           C+0
HETATM   36  H   UNK     0      -1.586   4.453   3.488  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.884   6.012   2.734  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.412   4.555   1.913  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.402   5.585   2.388  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.927   6.547   0.563  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.060   4.990  -0.222  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.754   5.950   0.438  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.862   6.915  -0.728  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.169   4.787  -0.732  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.075   3.005  -2.869  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.408   4.101  -3.228  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.865   2.976  -1.590  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.541   1.959  -1.016  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.066  -0.443  -3.205  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.349   3.702   1.175  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.933   3.643   3.394  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.301   3.352   3.993  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.539   1.074   3.786  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.244   1.337   3.397  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.835   1.570   1.096  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.212  -0.570   1.792  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.920  -1.125   2.789  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.936  -0.280   0.324  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.572  -3.143   1.467  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.861  -3.010   1.831  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.940  -3.785  -0.323  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.127  -1.808  -1.078  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.260  -3.516  -0.799  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.708  -3.999  -2.912  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.916  -2.408  -4.343  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.596  -3.065  -4.018  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.310  -4.005  -2.553  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.007  -1.895  -2.614  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.454  -0.978  -2.800  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.329  -3.374  -0.489  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.023  -1.762  -0.526  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.180  -2.326   0.918  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.474   0.432  -1.810  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.760   0.711  -1.809  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.653   0.368  -0.338  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.482   2.492  -0.771  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.244   2.768  -0.579  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.822   0.839   1.862  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.371   2.464   1.545  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.518   2.092   3.046  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2   14    3    1   39                                             
CONECT    3    2    4   40   41                                             
CONECT    4    3    5   42   43                                             
CONECT    5    4    7    6                                                  
CONECT    6    5                                                            
CONECT    7    5    8   44                                                  
CONECT    8    7    9   45   46                                             
CONECT    9    8   10   47   48                                             
CONECT   10    9   13   11   12                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   49                                                       
CONECT   14   15   34    2   50                                             
CONECT   15   16   14   51   52                                             
CONECT   16   17   15   53   54                                             
CONECT   17   34   16   18   55                                             
CONECT   18   19   30   17   56                                             
CONECT   19   21   18   20   57                                             
CONECT   20   19   58                                                       
CONECT   21   22   19   59   60                                             
CONECT   22   23   28   21   61                                             
CONECT   23   22   24   62   63                                             
CONECT   24   26   23   25   64                                             
CONECT   25   24   65                                                       
CONECT   26   24   27   66   67                                             
CONECT   27   28   26   68   69                                             
CONECT   28   27   22   30   29                                             
CONECT   29   28   70   71   72                                             
CONECT   30   28   18   32   31                                             
CONECT   31   30   73                                                       
CONECT   32   30   33   74   75                                             
CONECT   33   34   32   76   77                                             
CONECT   34   17   14   33   35                                             
CONECT   35   34   78   79   80                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  166    0
END

RDKit          3D

80 83  0  0  0  0  0  0  0  0999 V2000
   -1.6088    4.9715    2.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584    4.9240    1.8072 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4051    5.5909    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265    5.9153   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295    4.9723   -1.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067    4.7156   -2.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    4.4404   -1.4094 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482    3.5032   -2.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    2.4871   -1.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3575    1.2720   -3.1259 S   0  0  2  0  0  6  0  0  0  0  0  0
    5.2587    0.3021   -2.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    1.9360   -4.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    0.5445   -3.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481    3.5451    1.7849 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9941    3.1198    3.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    1.5976    3.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    1.2546    1.6479 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792   -0.2169    1.2634 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8516   -1.1216    1.6949 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1031   -0.6275    1.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681   -2.5659    1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192   -2.7531   -0.2574 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5689   -2.7427   -1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521   -3.0433   -2.6287 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8668   -2.0304   -3.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563   -3.0784   -2.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491   -1.8723   -2.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766   -1.7959   -0.7565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1604   -2.3367   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -0.3067   -0.2813 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6636    0.1452   -0.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4118    2.1331   -0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119    2.2301    1.2626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5438    1.8907    1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4018    5.5855    2.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265    6.5469    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4081    4.1012   -3.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8654    2.9757   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0661   -0.4428   -3.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493    3.7023    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326    3.6433    3.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005    3.3520    3.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386    1.0744    3.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438    1.3368    3.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347    1.5699    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118   -0.5700    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199   -1.1253    2.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361   -0.2802    0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721   -3.1426    1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611   -3.0100    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404   -3.7851   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1273   -1.8079   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2603   -3.5164   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075   -3.9995   -2.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156   -2.4079   -4.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -3.0646   -4.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -4.0049   -2.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0072   -1.8953   -2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537   -0.9778   -2.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286   -3.3738   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227   -1.7617   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -2.3265    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735    0.4318   -1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598    0.7111   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532    0.3683   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816    2.4923   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435    2.7677   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224    0.8392    1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714    2.4639    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    2.0918    3.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 17  1  0
 23 22  1  0
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 35 80  1  0
M  END

View in JSmol

Synonyms

Value	Source
Tauroselocholate	Generator
3alpha,7alpha,9alpha-Trihydroxy-5beta-cholan-24-Oic acid N-(2-sulfoethyl) amide	MeSH

Chemical Formula

C₂₆H₄₅NO₇S

Average Mass

515.7100 Da

Monoisotopic Mass

515.29167 Da

IUPAC Name

2-[(4R)-4-[(1R,2S,5R,7S,9R,10R,11S,14R,15R)-1,5,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

Traditional Name

2-[(4R)-4-[(1R,2S,5R,7S,9R,10R,11S,14R,15R)-1,5,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C1([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]1([H])[C@]3([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])[S](=O)(=O)O[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]21O[H]

InChI Identifier

InChI=1S/C26H45NO7S/c1-16(4-7-22(30)27-12-13-35(32,33)34)19-5-6-20-23-21(29)15-17-14-18(28)8-9-25(17,3)26(23,31)11-10-24(19,20)2/h16-21,23,28-29,31H,4-15H2,1-3H3,(H,27,30)(H,32,33,34)/t16-,17+,18-,19-,20+,21-,23-,24-,25+,26-/m1/s1

InChI Key

DEAUOILIUHJFOR-CRXPVRSSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Selenaretos thibetanus CUVIER	JEOL database	Bi, D., et al, Chem. Pharm. Bull. 57, 528 (2009)

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
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
3-hydroxysteroid
Hydroxysteroid
3-alpha-hydroxysteroid
7-hydroxysteroid
Fatty amide
N-acyl-amine
Fatty acyl
Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Tertiary alcohol
Cyclic alcohol
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Polyol
Carboxylic acid derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Organooxygen compound
Organosulfur compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organonitrogen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	0.96	ALOGPS
logP	0.053	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-0.63	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.16 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	132.11 m³·mol⁻¹	ChemAxon
Polarizability	54.74 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

42643170

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bi D, Chai XY, Song YL, Lei Y, Tu PF: Novel bile acids from bear bile powder and bile of geese. Chem Pharm Bull (Tokyo). 2009 May;57(5):528-31. doi: 10.1248/cpb.57.528. [PubMed:19420790 ]
Bi, D., et al. (2009). Bi, D., et al, Chem. Pharm. Bull. 57, 528 (2009). Chem. Pharm. Bull..

Showing NP-Card for tauroselocholic acid (NP0038278)

MOL for NP0038278 (tauroselocholic acid)

3D MOL for NP0038278 (tauroselocholic acid)

3D SDF for NP0038278 (tauroselocholic acid)

3D-SDF for NP0038278 (tauroselocholic acid)

PDB for NP0038278 (tauroselocholic acid)

3D PDB for NP0038278 (tauroselocholic acid)

SMILES for NP0038278 (tauroselocholic acid)

INCHI for NP0038278 (tauroselocholic acid)

Structure for NP0038278 (tauroselocholic acid)

3D Structure for NP0038278 (tauroselocholic acid)