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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-08-30 23:53:08 UTC

Update Date

2022-11-15 17:47:04 UTC

HMDB ID

HMDB0242443

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cholylthreonine

Description

Cholylthreonine belongs to a class of molecules known as bile acid-amino acid conjugates. These are bile acid conjugates that consist of a primary bile acid such as cholic acid, doxycholic acid and chenodeoxycholic acid, conjugated to an amino acid. Cholylthreonine consists of the bile acid cholic acid conjugated to the amino acid Threonine conjugated at the C24 acyl site.Bile acids play an important role in regulating various physiological systems, such as fat digestion, cholesterol metabolism, vitamin absorption, liver function, and enterohepatic circulation through their combined signaling, detergent, and antimicrobial mechanisms (PMID: 34127070 ). Bile acids also act as detergents in the gut and support the absorption of fats through the intestinal membrane. These same properties allow for the disruption of bacterial membranes, thereby allowing them to serve a bacteriocidal or bacteriostatic function. In humans (and other mammals) bile acids are normally conjugated with the amino acids glycine and taurine by the liver. This conjugation catalyzed by two liver enzymes, bile acid CoA ligase (BAL) and bile acid CoA: amino acid N-acyltransferase (BAT). Glycine and taurine bound BAs are also referred to as bile salts due to their decreased pKa and complete ionization resulting in these compounds being present as anions in vivo. Unlike glycine and taurine-conjugated bile acids, these recently discovered bile acids, such as Cholylthreonine, are produced by the gut microbiota, making them secondary bile acids (PMID: 32103176 ) or microbially conjugated bile acids (MCBAs) (PMID: 34127070 ). Evidence suggests that these bile acid-amino acid conjugates are produced by microbes belonging to Clostridia species (PMID: 32103176 ). These unusual bile acid-amino acid conjugates are found in higher frequency in patients with inflammatory bowel disease (IBD), cystic fibrosis (CF) and in infants (PMID: 32103176 ). Cholylthreonine appears to act as an agonist for the farnesoid X receptor (FXR) and it can also lead to reduced expression of bile acid synthesis genes (PMID: 32103176 ). It currently appears that microbially conjugated bile acids (MCBAs) or amino acid-bile acid conjugates are only conjugated to cholic acid, deoxycholic acid and chenodeoxycholic acid (PMID: 34127070 ). It has been estimated that if microbial conjugation of bile acids is very promiscuous and occurs for all potential oxidized, epimerized, and dehydroxylated states of each hydroxyl group present on cholic acid (C3, C7, C12) in addition to ring orientation, the total number of potential human bile acid conjugates could be over 2800 (PMID: 34127070 ).

Structure

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


  Mrv1652308312102032D          

 36 39  0  0  0  0            999 V2000
    9.8532   -0.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0431   -0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730    0.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5030   -0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6929   -0.6825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1528   -1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4228   -2.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3426   -1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8026   -1.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4523   -2.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7224   -0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330   -0.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6966    0.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0175    1.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5198    1.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012    1.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    2.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6594    2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804    3.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990    3.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    4.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2967    2.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9758    2.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1571    2.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6549    1.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8362    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3339    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0130   -0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5107   -0.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5832   -1.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2330   -2.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 12 32  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END

HMDB0242443
     RDKit          3D
Cholylthreonine
 83 86  0  0  0  0  0  0  0  0999 V2000
    7.4637    0.4234    2.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7053   -0.2120    1.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2771   -1.4544    1.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5561    0.6503    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818   -0.0020   -0.6538 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063    0.7079   -1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4119    1.9059   -0.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7174    0.0433   -2.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6141    0.8947   -2.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557    1.5052   -1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946    2.3151   -2.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153    1.0250   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6562    0.4783    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.2172    1.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914    0.4522    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996    0.0440    1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106   -1.2746    1.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8747   -2.4005    1.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8178   -1.4510    1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5935   -0.1925    1.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0617   -0.5503    1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4815   -1.4204    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8887   -1.3767    0.6260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8690   -0.9619   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4081    0.4636   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3612    0.6622    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5999    2.1016    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724    0.5740    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924   -0.2304   -1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    0.2865   -1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814   -0.5690   -2.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425    0.1181   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321   -1.3224   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208    0.8261   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1720    0.4058   -1.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9398    1.4437    0.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5365    0.5225    2.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3200   -0.2255    3.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099    1.4111    2.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656   -0.4883    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029   -2.0418    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691    1.6514    0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8481   -0.9880   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260   -0.3901   -3.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845   -0.8511   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    0.4229   -3.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    1.7495   -3.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    2.4051   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663    3.0002   -3.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208    1.6804   -3.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    2.9935   -2.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994    2.0070   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823   -0.4541    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804    1.1974    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    0.9814    2.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355   -0.7621    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752    1.5985    0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2822    0.7430    2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278   -1.3441    2.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530   -3.1745    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0837   -1.9435    2.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224   -2.1701    1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3990    0.3667    2.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2113   -1.1705    2.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6890    0.3478    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2174   -2.4968    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2582   -1.9818   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7256   -0.9267   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1429   -1.6458   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3376    1.0426   -0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0866    0.8907   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2118    2.8405    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9816    2.1699    1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6567    2.2388    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097    1.6232   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983   -0.1314   -1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -1.3227   -0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869    1.3164   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -1.0606   -3.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563   -1.4536   -1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804   -1.9658   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209   -1.7351    0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6836    1.9469   -0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 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
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  4 34  1  0
 34 35  2  0
 34 36  1  0
 32 12  1  0
 32 15  1  0
 28 16  1  0
 26 20  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 31 79  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 36 83  1  0
M  END


  Mrv1652308312102032D          

 36 39  0  0  0  0            999 V2000
    9.8532   -0.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0431   -0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730    0.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5030   -0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6929   -0.6825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1528   -1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4228   -2.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3426   -1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8026   -1.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4523   -2.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7224   -0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330   -0.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6966    0.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0175    1.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5198    1.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012    1.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    2.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6594    2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804    3.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990    3.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    4.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2967    2.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9758    2.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1571    2.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6549    1.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8362    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3339    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0130   -0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5107   -0.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5832   -1.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2330   -2.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 12 32  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242443

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)

> <INCHI_KEY>
WRLSMXLTDIMCNI-UHFFFAOYSA-N

> <FORMULA>
C28H47NO7

> <MOLECULAR_WEIGHT>
509.684

> <EXACT_MASS>
509.335252857

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
57.53324334564176

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)butanoic acid

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.3156405173333316

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.085861742598091

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.714614331453356

> <JCHEM_PKA_STRONGEST_BASIC>
-0.11889378153645247

> <JCHEM_POLAR_SURFACE_AREA>
147.32000000000002

> <JCHEM_REFRACTIVITY>
134.0492

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242443
     RDKit          3D
Cholylthreonine
 83 86  0  0  0  0  0  0  0  0999 V2000
    7.4637    0.4234    2.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7053   -0.2120    1.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2771   -1.4544    1.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5561    0.6503    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818   -0.0020   -0.6538 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063    0.7079   -1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4119    1.9059   -0.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7174    0.0433   -2.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6141    0.8947   -2.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557    1.5052   -1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946    2.3151   -2.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153    1.0250   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6562    0.4783    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.2172    1.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914    0.4522    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996    0.0440    1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106   -1.2746    1.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8747   -2.4005    1.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8178   -1.4510    1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5935   -0.1925    1.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0617   -0.5503    1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4815   -1.4204    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8887   -1.3767    0.6260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8690   -0.9619   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4081    0.4636   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3612    0.6622    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5999    2.1016    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724    0.5740    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924   -0.2304   -1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    0.2865   -1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814   -0.5690   -2.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425    0.1181   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321   -1.3224   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208    0.8261   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1720    0.4058   -1.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9398    1.4437    0.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5365    0.5225    2.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3200   -0.2255    3.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099    1.4111    2.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656   -0.4883    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029   -2.0418    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691    1.6514    0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8481   -0.9880   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260   -0.3901   -3.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845   -0.8511   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    0.4229   -3.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    1.7495   -3.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    2.4051   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663    3.0002   -3.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208    1.6804   -3.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    2.9935   -2.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994    2.0070   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823   -0.4541    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804    1.1974    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    0.9814    2.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355   -0.7621    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752    1.5985    0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2822    0.7430    2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278   -1.3441    2.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530   -3.1745    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0837   -1.9435    2.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224   -2.1701    1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3990    0.3667    2.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2113   -1.1705    2.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6890    0.3478    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2174   -2.4968    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2582   -1.9818   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7256   -0.9267   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1429   -1.6458   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3376    1.0426   -0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0866    0.8907   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2118    2.8405    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9816    2.1699    1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6567    2.2388    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097    1.6232   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983   -0.1314   -1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -1.3227   -0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869    1.3164   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -1.0606   -3.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563   -1.4536   -1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804   -1.9658   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209   -1.7351    0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6836    1.9469   -0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 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
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  4 34  1  0
 34 35  2  0
 34 36  1  0
 32 12  1  0
 32 15  1  0
 28 16  1  0
 26 20  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 31 79  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 36 83  1  0
M  END

HEADER    PROTEIN                                 31-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-AUG-21         0                                  
HETATM    1  O   UNK     0      18.393  -0.692   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      16.880  -0.401   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      16.376   1.054   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      15.872  -1.565   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      14.360  -1.274   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      13.352  -2.438   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.856  -3.893   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.840  -2.147   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.831  -3.311   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.319  -3.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.311  -4.184   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.815  -1.565   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.342  -1.118   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.312   0.422   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.767   0.926   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.366   2.345   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.437   3.573   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.909   3.383   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.036   4.992   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.564   5.182   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.163   6.601   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.691   6.791   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.291   8.210   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.621   5.563   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.021   4.145   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.493   3.954   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.422   2.726   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.894   2.535   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.823   1.307   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.224  -0.111   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.153  -1.340   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.696  -0.302   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.492  -1.621   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.376  -3.020   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      17.889  -3.311   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      15.368  -4.184   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   34                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   32                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   32                                                  
CONECT   16   15   17   28                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   20   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   16   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   12   15   33                                             
CONECT   33   32                                                            
CONECT   34    4   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0242443
HETATM    1  C1  UNL     1       7.464   0.423   2.635  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.705  -0.212   1.525  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.277  -1.454   1.189  1.00  0.00           O  
HETATM    4  C3  UNL     1       6.556   0.650   0.300  1.00  0.00           C  
HETATM    5  N1  UNL     1       5.682  -0.002  -0.654  1.00  0.00           N  
HETATM    6  C4  UNL     1       4.606   0.708  -1.210  1.00  0.00           C  
HETATM    7  O2  UNL     1       4.412   1.906  -0.882  1.00  0.00           O  
HETATM    8  C5  UNL     1       3.717   0.043  -2.170  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.614   0.895  -2.729  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.656   1.505  -1.835  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.695   2.315  -2.753  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.915   1.025  -0.747  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.656   0.478   0.485  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.523   0.217   1.500  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.691   0.452   0.729  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.000   0.044   1.166  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.311  -1.275   1.689  1.00  0.00           C  
HETATM   18  O3  UNL     1      -1.875  -2.400   1.073  1.00  0.00           O  
HETATM   19  C15 UNL     1      -3.818  -1.451   1.834  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.594  -0.192   1.780  1.00  0.00           C  
HETATM   21  C17 UNL     1      -6.062  -0.550   1.818  1.00  0.00           C  
HETATM   22  C18 UNL     1      -6.482  -1.420   0.667  1.00  0.00           C  
HETATM   23  O4  UNL     1      -7.889  -1.377   0.626  1.00  0.00           O  
HETATM   24  C19 UNL     1      -5.869  -0.962  -0.639  1.00  0.00           C  
HETATM   25  C20 UNL     1      -5.408   0.464  -0.502  1.00  0.00           C  
HETATM   26  C21 UNL     1      -4.361   0.662   0.566  1.00  0.00           C  
HETATM   27  C22 UNL     1      -4.600   2.102   1.080  1.00  0.00           C  
HETATM   28  C23 UNL     1      -2.972   0.574   0.091  1.00  0.00           C  
HETATM   29  C24 UNL     1      -2.692  -0.230  -1.121  1.00  0.00           C  
HETATM   30  C25 UNL     1      -1.344   0.286  -1.682  1.00  0.00           C  
HETATM   31  O5  UNL     1      -1.081  -0.569  -2.769  1.00  0.00           O  
HETATM   32  C26 UNL     1      -0.242   0.118  -0.709  1.00  0.00           C  
HETATM   33  C27 UNL     1       0.232  -1.322  -0.800  1.00  0.00           C  
HETATM   34  C28 UNL     1       7.921   0.826  -0.297  1.00  0.00           C  
HETATM   35  O6  UNL     1       8.172   0.406  -1.465  1.00  0.00           O  
HETATM   36  O7  UNL     1       8.940   1.444   0.393  1.00  0.00           O  
HETATM   37  H1  UNL     1       8.536   0.523   2.464  1.00  0.00           H  
HETATM   38  H2  UNL     1       7.320  -0.226   3.550  1.00  0.00           H  
HETATM   39  H3  UNL     1       7.010   1.411   2.881  1.00  0.00           H  
HETATM   40  H4  UNL     1       5.666  -0.488   1.874  1.00  0.00           H  
HETATM   41  H5  UNL     1       6.603  -2.042   0.771  1.00  0.00           H  
HETATM   42  H6  UNL     1       6.169   1.651   0.505  1.00  0.00           H  
HETATM   43  H7  UNL     1       5.848  -0.988  -0.925  1.00  0.00           H  
HETATM   44  H8  UNL     1       4.326  -0.390  -3.031  1.00  0.00           H  
HETATM   45  H9  UNL     1       3.284  -0.851  -1.700  1.00  0.00           H  
HETATM   46  H10 UNL     1       2.171   0.423  -3.657  1.00  0.00           H  
HETATM   47  H11 UNL     1       3.182   1.750  -3.235  1.00  0.00           H  
HETATM   48  H12 UNL     1       2.250   2.405  -1.396  1.00  0.00           H  
HETATM   49  H13 UNL     1       1.366   3.000  -3.366  1.00  0.00           H  
HETATM   50  H14 UNL     1       0.221   1.680  -3.507  1.00  0.00           H  
HETATM   51  H15 UNL     1       0.065   2.993  -2.188  1.00  0.00           H  
HETATM   52  H16 UNL     1       0.499   2.007  -0.281  1.00  0.00           H  
HETATM   53  H17 UNL     1       2.182  -0.454   0.274  1.00  0.00           H  
HETATM   54  H18 UNL     1       2.380   1.197   0.867  1.00  0.00           H  
HETATM   55  H19 UNL     1       0.656   0.981   2.297  1.00  0.00           H  
HETATM   56  H20 UNL     1       0.636  -0.762   1.984  1.00  0.00           H  
HETATM   57  H21 UNL     1      -0.775   1.599   0.660  1.00  0.00           H  
HETATM   58  H22 UNL     1      -2.282   0.743   2.030  1.00  0.00           H  
HETATM   59  H23 UNL     1      -1.928  -1.344   2.757  1.00  0.00           H  
HETATM   60  H24 UNL     1      -2.353  -3.174   1.442  1.00  0.00           H  
HETATM   61  H25 UNL     1      -4.084  -1.943   2.814  1.00  0.00           H  
HETATM   62  H26 UNL     1      -4.222  -2.170   1.072  1.00  0.00           H  
HETATM   63  H27 UNL     1      -4.399   0.367   2.742  1.00  0.00           H  
HETATM   64  H28 UNL     1      -6.211  -1.171   2.747  1.00  0.00           H  
HETATM   65  H29 UNL     1      -6.689   0.348   1.829  1.00  0.00           H  
HETATM   66  H30 UNL     1      -6.217  -2.497   0.810  1.00  0.00           H  
HETATM   67  H31 UNL     1      -8.258  -1.982  -0.041  1.00  0.00           H  
HETATM   68  H32 UNL     1      -6.726  -0.927  -1.378  1.00  0.00           H  
HETATM   69  H33 UNL     1      -5.143  -1.646  -1.073  1.00  0.00           H  
HETATM   70  H34 UNL     1      -6.338   1.043  -0.211  1.00  0.00           H  
HETATM   71  H35 UNL     1      -5.087   0.891  -1.451  1.00  0.00           H  
HETATM   72  H36 UNL     1      -4.212   2.841   0.368  1.00  0.00           H  
HETATM   73  H37 UNL     1      -3.982   2.170   1.997  1.00  0.00           H  
HETATM   74  H38 UNL     1      -5.657   2.239   1.338  1.00  0.00           H  
HETATM   75  H39 UNL     1      -2.610   1.623  -0.143  1.00  0.00           H  
HETATM   76  H40 UNL     1      -3.398  -0.131  -1.950  1.00  0.00           H  
HETATM   77  H41 UNL     1      -2.577  -1.323  -0.937  1.00  0.00           H  
HETATM   78  H42 UNL     1      -1.587   1.316  -1.991  1.00  0.00           H  
HETATM   79  H43 UNL     1      -1.871  -1.061  -3.071  1.00  0.00           H  
HETATM   80  H44 UNL     1       1.056  -1.454  -1.527  1.00  0.00           H  
HETATM   81  H45 UNL     1      -0.580  -1.966  -1.265  1.00  0.00           H  
HETATM   82  H46 UNL     1       0.621  -1.735   0.135  1.00  0.00           H  
HETATM   83  H47 UNL     1       9.684   1.947  -0.072  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    4   40
CONECT    3   41
CONECT    4    5   34   42
CONECT    5    6   43
CONECT    6    7    7    8
CONECT    8    9   44   45
CONECT    9   10   46   47
CONECT   10   11   12   48
CONECT   11   49   50   51
CONECT   12   13   32   52
CONECT   13   14   53   54
CONECT   14   15   55   56
CONECT   15   16   32   57
CONECT   16   17   28   58
CONECT   17   18   19   59
CONECT   18   60
CONECT   19   20   61   62
CONECT   20   21   26   63
CONECT   21   22   64   65
CONECT   22   23   24   66
CONECT   23   67
CONECT   24   25   68   69
CONECT   25   26   70   71
CONECT   26   27   28
CONECT   27   72   73   74
CONECT   28   29   75
CONECT   29   30   76   77
CONECT   30   31   32   78
CONECT   31   79
CONECT   32   33
CONECT   33   80   81   82
CONECT   34   35   35   36
CONECT   36   83
END

HMDB0242443
     RDKit          3D
Cholylthreonine
 83 86  0  0  0  0  0  0  0  0999 V2000
    7.4637    0.4234    2.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7053   -0.2120    1.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2771   -1.4544    1.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5561    0.6503    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818   -0.0020   -0.6538 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063    0.7079   -1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4119    1.9059   -0.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7174    0.0433   -2.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6141    0.8947   -2.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557    1.5052   -1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946    2.3151   -2.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153    1.0250   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6562    0.4783    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.2172    1.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914    0.4522    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996    0.0440    1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106   -1.2746    1.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8747   -2.4005    1.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8178   -1.4510    1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5935   -0.1925    1.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0617   -0.5503    1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4815   -1.4204    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8887   -1.3767    0.6260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8690   -0.9619   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4081    0.4636   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3612    0.6622    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5999    2.1016    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724    0.5740    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924   -0.2304   -1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    0.2865   -1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814   -0.5690   -2.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425    0.1181   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321   -1.3224   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208    0.8261   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1720    0.4058   -1.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9398    1.4437    0.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5365    0.5225    2.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3200   -0.2255    3.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099    1.4111    2.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656   -0.4883    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029   -2.0418    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691    1.6514    0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8481   -0.9880   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260   -0.3901   -3.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845   -0.8511   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    0.4229   -3.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    1.7495   -3.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    2.4051   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663    3.0002   -3.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208    1.6804   -3.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    2.9935   -2.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994    2.0070   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823   -0.4541    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804    1.1974    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    0.9814    2.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355   -0.7621    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752    1.5985    0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2822    0.7430    2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278   -1.3441    2.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530   -3.1745    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0837   -1.9435    2.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224   -2.1701    1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3990    0.3667    2.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2113   -1.1705    2.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6890    0.3478    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2174   -2.4968    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2582   -1.9818   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7256   -0.9267   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1429   -1.6458   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3376    1.0426   -0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0866    0.8907   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2118    2.8405    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9816    2.1699    1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6567    2.2388    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097    1.6232   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983   -0.1314   -1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -1.3227   -0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869    1.3164   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -1.0606   -3.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563   -1.4536   -1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804   -1.9658   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209   -1.7351    0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6836    1.9469   -0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 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
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  4 34  1  0
 34 35  2  0
 34 36  1  0
 32 12  1  0
 32 15  1  0
 28 16  1  0
 26 20  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₄₇NO₇

Average Molecular Weight

509.684

Monoisotopic Molecular Weight

509.335252857

IUPAC Name

3-hydroxy-2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)butanoic acid

Traditional Name

3-hydroxy-2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)butanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)

InChI Key

WRLSMXLTDIMCNI-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Not Available

Not Available

Not Available

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	1.62	ALOGPS
logP	1.32	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.71	ChemAxon
pKa (Strongest Basic)	-0.12	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	147.32 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	134.05 m³·mol⁻¹	ChemAxon
Polarizability	57.53 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	244.848	30932474
DeepCCS	[M+Na]+	220.291	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cholylthreonine	CC(O)C(NC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C)C(O)=O	3443.2	Standard polar	33892256
Cholylthreonine	CC(O)C(NC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C)C(O)=O	2912.0	Standard non polar	33892256
Cholylthreonine	CC(O)C(NC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C)C(O)=O	4420.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylthreonine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylthreonine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylthreonine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylthreonine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylthreonine GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylthreonine GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylthreonine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylthreonine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylthreonine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylthreonine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylthreonine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylthreonine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylthreonine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylthreonine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylthreonine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylthreonine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylthreonine GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylthreonine GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylthreonine GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylthreonine GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylthreonine GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylthreonine GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylthreonine GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylthreonine GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholylthreonine GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	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 - Cholylthreonine 10V, Positive-QTOF	splash10-00dl-0005900000-5ebd253e0404b821f2f4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholylthreonine 20V, Positive-QTOF	splash10-00di-0009100000-70ab5cacd7e7b6e8516e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholylthreonine 40V, Positive-QTOF	splash10-0h09-4944000000-e4c86f57678bebcfe5eb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholylthreonine 10V, Negative-QTOF	splash10-0a4i-0000980000-9b86782db83e53e6d3a1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholylthreonine 20V, Negative-QTOF	splash10-0002-0000900000-956ac9318c4bc8db00cb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholylthreonine 40V, Negative-QTOF	splash10-0079-1009200000-efed8122d5f7b64a02f1	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Intestine

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

Guzior DV, Quinn RA: Review: microbial transformations of human bile acids. Microbiome. 2021 Jun 14;9(1):140. doi: 10.1186/s40168-021-01101-1. [PubMed:34127070 ]
Quinn RA, Melnik AV, Vrbanac A, Fu T, Patras KA, Christy MP, Bodai Z, Belda-Ferre P, Tripathi A, Chung LK, Downes M, Welch RD, Quinn M, Humphrey G, Panitchpakdi M, Weldon KC, Aksenov A, da Silva R, Avila-Pacheco J, Clish C, Bae S, Mallick H, Franzosa EA, Lloyd-Price J, Bussell R, Thron T, Nelson AT, Wang M, Leszczynski E, Vargas F, Gauglitz JM, Meehan MJ, Gentry E, Arthur TD, Komor AC, Poulsen O, Boland BS, Chang JT, Sandborn WJ, Lim M, Garg N, Lumeng JC, Xavier RJ, Kazmierczak BI, Jain R, Egan M, Rhee KE, Ferguson D, Raffatellu M, Vlamakis H, Haddad GG, Siegel D, Huttenhower C, Mazmanian SK, Evans RM, Nizet V, Knight R, Dorrestein PC: Global chemical effects of the microbiome include new bile-acid conjugations. Nature. 2020 Mar;579(7797):123-129. doi: 10.1038/s41586-020-2047-9. Epub 2020 Feb 26. [PubMed:32103176 ]

Showing metabocard for Cholylthreonine (HMDB0242443)

MOL for HMDB0242443 (Cholylthreonine)

3D MOL for HMDB0242443 (Cholylthreonine)

3D SDF for HMDB0242443 (Cholylthreonine)

3D-SDF for HMDB0242443 (Cholylthreonine)

PDB for HMDB0242443 (Cholylthreonine)

3D PDB for HMDB0242443 (Cholylthreonine)

SMILES for HMDB0242443 (Cholylthreonine)

INCHI for HMDB0242443 (Cholylthreonine)

Structure for HMDB0242443 (Cholylthreonine)

3D Structure for HMDB0242443 (Cholylthreonine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra