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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 19:45:52 UTC

Update Date

2021-09-24 19:45:53 UTC

HMDB ID

HMDB0304842

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Odevixibat

Description

Odevixibat, also known as bylvay, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on Odevixibat.

Structure

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


  Mrv1652309242121462D          

 51 54  0  0  1  0            999 V2000
   -3.9494    5.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315    6.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289    5.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8110    5.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3084    4.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581    4.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347    3.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844    3.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610    2.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824    5.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424    5.5240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4138    6.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    6.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329    7.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    7.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6089    7.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    6.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450    4.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376    5.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    4.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248    4.7554    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3192    4.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340    3.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    3.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211    3.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155    2.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174    2.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082    3.0393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027    2.4672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8953    2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935    3.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4898    2.1240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    2.3528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8769    1.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6695    2.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4806    3.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861    3.7257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2732    3.3825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9045    1.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990    1.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3008    0.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082    0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100   -0.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137    0.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1119    1.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413    3.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469    4.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028    3.7245    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998    3.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288    3.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    4.0959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 29 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 39 45  1  0  0  0  0
 23 46  1  0  0  0  0
 46 47  2  0  0  0  0
 18 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
  5 51  1  0  0  0  0
M  END

HMDB0304842
     RDKit          3D
Odevixibat
 99102  0  0  0  0  0  0  0  0999 V2000
   -6.3772   -3.3628    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1350   -3.6238    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9596   -2.8500   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9375   -1.3973   -0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7463   -0.4754   -2.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8828   -1.2993   -2.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3752   -0.9927   -2.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8549    0.9173   -1.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1401    1.0257   -0.2614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8409    0.9016    0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8708   -0.0205    3.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3537    1.8327    1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911    2.0171    1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463    2.7507    2.7599 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624    1.3826    3.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590    1.6393    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3483    1.4903   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579    1.7744    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    2.3667    1.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    1.3643   -0.2381 N   0  0  0  0  0  0  0  0  0  0  0  0
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 25 81  1  0
 25 82  1  0
 28 83  1  0
 29 84  1  1
 32 85  1  0
 33 86  1  1
 34 87  1  0
 34 88  1  0
 35 89  1  0
 35 90  1  0
 35 91  1  0
 38 92  1  0
 40 93  1  0
 41 94  1  0
 43 95  1  0
 44 96  1  0
 45 97  1  0
 46 98  1  0
 51 99  1  0
M  END


  Mrv1652309242121462D          

 51 54  0  0  1  0            999 V2000
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   -3.1315    6.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7824    5.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424    5.5240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4138    6.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    6.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329    7.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    7.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6089    7.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    6.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450    4.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376    5.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    4.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248    4.7554    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3192    4.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340    3.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    3.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211    3.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155    2.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174    2.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082    3.0393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027    2.4672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8953    2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935    3.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4898    2.1240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    2.3528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.6695    2.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4806    3.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861    3.7257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2732    3.3825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9045    1.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990    1.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5082    0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100   -0.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137    0.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1119    1.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413    3.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469    4.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028    3.7245    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998    3.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288    3.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    4.0959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 11 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 29 39  1  0  0  0  0
 39 40  2  0  0  0  0
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 39 45  1  0  0  0  0
 23 46  1  0  0  0  0
 46 47  2  0  0  0  0
 18 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
  5 51  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304842

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC1(CCCC)CN(C2=CC=CC=C2)C2=CC(SC)=C(OCC(=O)N[C@@H](C(=O)N[C@@H](CC)C(O)=O)C3=CC=C(O)C=C3)C=C2S(=O)(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C37H48N4O8S2/c1-5-8-19-37(20-9-6-2)24-41(26-13-11-10-12-14-26)29-21-31(50-4)30(22-32(29)51(47,48)40-37)49-23-33(43)39-34(25-15-17-27(42)18-16-25)35(44)38-28(7-3)36(45)46/h10-18,21-22,28,34,40,42H,5-9,19-20,23-24H2,1-4H3,(H,38,44)(H,39,43)(H,45,46)/t28-,34+/m0/s1

> <INCHI_KEY>
XULSCZPZVQIMFM-IPZQJPLYSA-N

> <FORMULA>
C37H48N4O8S2

> <MOLECULAR_WEIGHT>
740.93

> <EXACT_MASS>
740.29135687

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
79.92477820751812

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R)-2-(2-{[3,3-dibutyl-7-(methylsulfanyl)-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1lambda6,2,5-benzothiadiazepin-8-yl]oxy}acetamido)-2-(4-hydroxyphenyl)acetamido]butanoic acid

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
6.277614114333334

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.36562160124437

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.402768181769454

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3695906732831875

> <JCHEM_POLAR_SURFACE_AREA>
174.36999999999998

> <JCHEM_REFRACTIVITY>
197.3059

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R)-2-(2-{[3,3-dibutyl-7-(methylsulfanyl)-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,2,5-benzothiadiazepin-8-yl]oxy}acetamido)-2-(4-hydroxyphenyl)acetamido]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304842
     RDKit          3D
Odevixibat
 99102  0  0  0  0  0  0  0  0999 V2000
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   -5.1350   -3.6238    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9596   -2.8500   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7463   -0.4754   -2.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7405   -0.5678   -3.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1659   -0.3304   -3.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8828   -1.2993   -2.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3752   -0.9927   -2.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8549    0.9173   -1.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1401    1.0257   -0.2614 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8708   -0.0205    3.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3537    1.8327    1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6417    2.3667    1.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0093   -1.3531    2.1803 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.9684   -1.1246    3.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4133    0.0172    3.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9120    3.2398   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8966    3.7891   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1780    3.2351   -1.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1734    3.7744   -2.7893 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4420    1.5643   -1.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    1.0690   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6825   -0.4396   -4.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4663   -1.4286   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1014    2.1280    1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130    0.6765    3.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072    0.8203    4.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705    1.8070    4.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805    0.4797   -0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015    2.1767   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653    0.8956   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9179    2.3462    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6662    0.4466    1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112   -1.7127    2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4372   -1.9710    0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7397   -2.3818    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7575   -4.0217    1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4020   -3.8477    2.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1821   -2.7575    3.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6782    3.6659    0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4459    4.6644   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9464    4.5065   -3.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7064    1.7204   -3.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9019    0.6868   -2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139    0.7632   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6049   -1.3550   -3.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  2  0
 36 38  1  0
 29 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 23 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 48 50  2  0
 48 51  1  0
 51  5  1  0
 17 12  1  0
 47 18  1  0
 45 39  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  0
  4 60  1  0
  6 61  1  0
  6 62  1  0
  7 63  1  0
  7 64  1  0
  8 65  1  0
  8 66  1  0
  9 67  1  0
  9 68  1  0
  9 69  1  0
 10 70  1  0
 10 71  1  0
 13 72  1  0
 14 73  1  0
 15 74  1  0
 16 75  1  0
 17 76  1  0
 19 77  1  0
 22 78  1  0
 22 79  1  0
 22 80  1  0
 25 81  1  0
 25 82  1  0
 28 83  1  0
 29 84  1  1
 32 85  1  0
 33 86  1  1
 34 87  1  0
 34 88  1  0
 35 89  1  0
 35 90  1  0
 35 91  1  0
 38 92  1  0
 40 93  1  0
 41 94  1  0
 43 95  1  0
 44 96  1  0
 45 97  1  0
 46 98  1  0
 51 99  1  0
M  END

HEADER    PROTEIN                                 24-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-21         0                                  
HETATM    1  C   UNK     0      -7.372  11.192   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.845  11.394   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.907  10.173   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.381  10.374   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.442   9.153   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.842   8.510   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.985   6.977   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.384   6.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.527   4.801   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.461  10.340   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.079  10.312   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.772  11.687   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.072  12.975   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.621  14.350   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.159  14.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.003  13.149   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.310  11.774   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.017   9.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.497   9.517   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.607   8.450   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0       5.086   8.877   0.000  0.00  0.00           S+0
HETATM   22  C   UNK     0       6.196   7.809   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.237   6.955   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.346   5.887   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.826   6.314   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.936   5.246   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.566   3.751   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       8.415   5.673   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       9.525   4.606   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.005   5.033   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      11.374   6.528   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      12.114   3.965   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      13.594   4.392   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.704   3.324   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.183   3.751   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.964   5.887   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.854   6.955   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      15.443   6.314   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.155   3.111   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.265   2.043   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.895   0.548   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.415   0.121   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.045  -1.374   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.306   1.189   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.675   2.683   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.757   6.528   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.647   7.595   0.000  0.00  0.00           C+0
HETATM   48  S   UNK     0      -0.752   6.952   0.000  0.00  0.00           S+0
HETATM   49  O   UNK     0       0.186   5.731   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -1.734   5.766   0.000  0.00  0.00           O+0
HETATM   51  N   UNK     0      -2.127   7.646   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10   51                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   11   19   47                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   46                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   39                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   29   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   39                                                       
CONECT   46   23   47                                                       
CONECT   47   46   18   48                                                  
CONECT   48   47   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48    5                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

COMPND    HMDB0304842
HETATM    1  C1  UNL     1      -6.377  -3.363   0.775  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.135  -3.624   0.007  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.960  -2.850  -1.265  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.938  -1.397  -0.939  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.746  -0.475  -2.123  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.740  -0.568  -3.206  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.166  -0.330  -3.056  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.883  -1.299  -2.180  1.00  0.00           C  
HETATM    9  C9  UNL     1      -9.375  -0.993  -2.099  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.855   0.917  -1.511  1.00  0.00           C  
HETATM   11  N1  UNL     1      -4.140   1.026  -0.261  1.00  0.00           N  
HETATM   12  C11 UNL     1      -4.841   0.902   0.983  1.00  0.00           C  
HETATM   13  C12 UNL     1      -6.072   1.416   1.198  1.00  0.00           C  
HETATM   14  C13 UNL     1      -6.733   1.227   2.415  1.00  0.00           C  
HETATM   15  C14 UNL     1      -6.127   0.506   3.423  1.00  0.00           C  
HETATM   16  C15 UNL     1      -4.871  -0.020   3.209  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.234   0.179   1.993  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.738   1.249  -0.185  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.354   1.833   1.019  1.00  0.00           C  
HETATM   20  C19 UNL     1      -0.991   2.017   1.230  1.00  0.00           C  
HETATM   21  S1  UNL     1      -0.446   2.751   2.760  1.00  0.00           S  
HETATM   22  C20 UNL     1      -0.162   1.383   3.947  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.059   1.639   0.288  1.00  0.00           C  
HETATM   24  O1  UNL     1       1.276   1.810   0.495  1.00  0.00           O  
HETATM   25  C22 UNL     1       2.348   1.490  -0.312  1.00  0.00           C  
HETATM   26  C23 UNL     1       3.658   1.774   0.358  1.00  0.00           C  
HETATM   27  O2  UNL     1       3.642   2.367   1.444  1.00  0.00           O  
HETATM   28  N2  UNL     1       4.858   1.364  -0.238  1.00  0.00           N  
HETATM   29  C24 UNL     1       6.138   1.615   0.453  1.00  0.00           C  
HETATM   30  C25 UNL     1       6.494   0.351   1.157  1.00  0.00           C  
HETATM   31  O3  UNL     1       5.529  -0.414   1.501  1.00  0.00           O  
HETATM   32  N3  UNL     1       7.801  -0.077   1.475  1.00  0.00           N  
HETATM   33  C26 UNL     1       8.009  -1.353   2.180  1.00  0.00           C  
HETATM   34  C27 UNL     1       8.478  -2.350   1.158  1.00  0.00           C  
HETATM   35  C28 UNL     1       8.708  -3.724   1.698  1.00  0.00           C  
HETATM   36  C29 UNL     1       8.968  -1.125   3.271  1.00  0.00           C  
HETATM   37  O4  UNL     1       9.413   0.017   3.494  1.00  0.00           O  
HETATM   38  O5  UNL     1       9.376  -2.192   4.049  1.00  0.00           O  
HETATM   39  C30 UNL     1       7.171   2.128  -0.427  1.00  0.00           C  
HETATM   40  C31 UNL     1       7.912   3.240  -0.020  1.00  0.00           C  
HETATM   41  C32 UNL     1       8.897   3.789  -0.782  1.00  0.00           C  
HETATM   42  C33 UNL     1       9.178   3.235  -1.996  1.00  0.00           C  
HETATM   43  O6  UNL     1      10.173   3.774  -2.789  1.00  0.00           O  
HETATM   44  C34 UNL     1       8.450   2.124  -2.422  1.00  0.00           C  
HETATM   45  C35 UNL     1       7.442   1.564  -1.639  1.00  0.00           C  
HETATM   46  C36 UNL     1      -0.489   1.069  -0.893  1.00  0.00           C  
HETATM   47  C37 UNL     1      -1.831   0.862  -1.157  1.00  0.00           C  
HETATM   48  S2  UNL     1      -2.181   0.178  -2.731  1.00  0.00           S  
HETATM   49  O7  UNL     1      -0.971  -0.611  -3.224  1.00  0.00           O  
HETATM   50  O8  UNL     1      -2.325   1.327  -3.693  1.00  0.00           O  
HETATM   51  N4  UNL     1      -3.482  -0.842  -2.648  1.00  0.00           N  
HETATM   52  H1  UNL     1      -7.243  -3.996   0.428  1.00  0.00           H  
HETATM   53  H2  UNL     1      -6.203  -3.760   1.827  1.00  0.00           H  
HETATM   54  H3  UNL     1      -6.696  -2.337   0.900  1.00  0.00           H  
HETATM   55  H4  UNL     1      -5.073  -4.736  -0.176  1.00  0.00           H  
HETATM   56  H5  UNL     1      -4.248  -3.374   0.646  1.00  0.00           H  
HETATM   57  H6  UNL     1      -5.654  -3.144  -2.068  1.00  0.00           H  
HETATM   58  H7  UNL     1      -3.933  -3.134  -1.647  1.00  0.00           H  
HETATM   59  H8  UNL     1      -5.630  -1.082  -0.185  1.00  0.00           H  
HETATM   60  H9  UNL     1      -3.906  -1.296  -0.368  1.00  0.00           H  
HETATM   61  H10 UNL     1      -5.548  -1.594  -3.702  1.00  0.00           H  
HETATM   62  H11 UNL     1      -5.391   0.118  -4.056  1.00  0.00           H  
HETATM   63  H12 UNL     1      -7.682  -0.440  -4.080  1.00  0.00           H  
HETATM   64  H13 UNL     1      -7.433   0.738  -2.812  1.00  0.00           H  
HETATM   65  H14 UNL     1      -7.835  -2.338  -2.639  1.00  0.00           H  
HETATM   66  H15 UNL     1      -7.466  -1.429  -1.180  1.00  0.00           H  
HETATM   67  H16 UNL     1      -9.632  -0.920  -1.027  1.00  0.00           H  
HETATM   68  H17 UNL     1      -9.988  -1.830  -2.504  1.00  0.00           H  
HETATM   69  H18 UNL     1      -9.598  -0.046  -2.585  1.00  0.00           H  
HETATM   70  H19 UNL     1      -4.537   1.636  -2.285  1.00  0.00           H  
HETATM   71  H20 UNL     1      -5.926   1.082  -1.310  1.00  0.00           H  
HETATM   72  H21 UNL     1      -6.542   1.981   0.405  1.00  0.00           H  
HETATM   73  H22 UNL     1      -7.730   1.651   2.568  1.00  0.00           H  
HETATM   74  H23 UNL     1      -6.593   0.327   4.386  1.00  0.00           H  
HETATM   75  H24 UNL     1      -4.404  -0.592   4.028  1.00  0.00           H  
HETATM   76  H25 UNL     1      -3.245  -0.262   1.882  1.00  0.00           H  
HETATM   77  H26 UNL     1      -3.101   2.128   1.705  1.00  0.00           H  
HETATM   78  H27 UNL     1       0.513   0.676   3.468  1.00  0.00           H  
HETATM   79  H28 UNL     1      -1.107   0.820   4.143  1.00  0.00           H  
HETATM   80  H29 UNL     1       0.170   1.807   4.896  1.00  0.00           H  
HETATM   81  H30 UNL     1       2.281   0.480  -0.729  1.00  0.00           H  
HETATM   82  H31 UNL     1       2.302   2.177  -1.209  1.00  0.00           H  
HETATM   83  H32 UNL     1       4.865   0.896  -1.152  1.00  0.00           H  
HETATM   84  H33 UNL     1       5.918   2.346   1.283  1.00  0.00           H  
HETATM   85  H34 UNL     1       8.666   0.447   1.238  1.00  0.00           H  
HETATM   86  H35 UNL     1       7.011  -1.713   2.527  1.00  0.00           H  
HETATM   87  H36 UNL     1       9.437  -1.971   0.707  1.00  0.00           H  
HETATM   88  H37 UNL     1       7.740  -2.382   0.333  1.00  0.00           H  
HETATM   89  H38 UNL     1       8.118  -4.475   1.086  1.00  0.00           H  
HETATM   90  H39 UNL     1       9.758  -4.022   1.596  1.00  0.00           H  
HETATM   91  H40 UNL     1       8.402  -3.848   2.758  1.00  0.00           H  
HETATM   92  H41 UNL     1      10.182  -2.757   3.905  1.00  0.00           H  
HETATM   93  H42 UNL     1       7.678   3.666   0.938  1.00  0.00           H  
HETATM   94  H43 UNL     1       9.446   4.664  -0.411  1.00  0.00           H  
HETATM   95  H44 UNL     1       9.946   4.506  -3.465  1.00  0.00           H  
HETATM   96  H45 UNL     1       8.706   1.720  -3.385  1.00  0.00           H  
HETATM   97  H46 UNL     1       6.902   0.687  -2.023  1.00  0.00           H  
HETATM   98  H47 UNL     1       0.214   0.763  -1.655  1.00  0.00           H  
HETATM   99  H48 UNL     1      -3.605  -1.355  -3.542  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   55   56
CONECT    3    4   57   58
CONECT    4    5   59   60
CONECT    5    6   10   51
CONECT    6    7   61   62
CONECT    7    8   63   64
CONECT    8    9   65   66
CONECT    9   67   68   69
CONECT   10   11   70   71
CONECT   11   12   18
CONECT   12   13   13   17
CONECT   13   14   72
CONECT   14   15   15   73
CONECT   15   16   74
CONECT   16   17   17   75
CONECT   17   76
CONECT   18   19   19   47
CONECT   19   20   77
CONECT   20   21   23   23
CONECT   21   22
CONECT   22   78   79   80
CONECT   23   24   46
CONECT   24   25
CONECT   25   26   81   82
CONECT   26   27   27   28
CONECT   28   29   83
CONECT   29   30   39   84
CONECT   30   31   31   32
CONECT   32   33   85
CONECT   33   34   36   86
CONECT   34   35   87   88
CONECT   35   89   90   91
CONECT   36   37   37   38
CONECT   38   92
CONECT   39   40   40   45
CONECT   40   41   93
CONECT   41   42   42   94
CONECT   42   43   44
CONECT   43   95
CONECT   44   45   45   96
CONECT   45   97
CONECT   46   47   47   98
CONECT   47   48
CONECT   48   49   49   50   50
CONECT   48   51
CONECT   51   99
END

HMDB0304842
     RDKit          3D
Odevixibat
 99102  0  0  0  0  0  0  0  0999 V2000
   -6.3772   -3.3628    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1350   -3.6238    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9596   -2.8500   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9375   -1.3973   -0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7463   -0.4754   -2.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7405   -0.5678   -3.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1659   -0.3304   -3.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8828   -1.2993   -2.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3752   -0.9927   -2.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8549    0.9173   -1.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1401    1.0257   -0.2614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8409    0.9016    0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0724    1.4156    1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7334    1.2274    2.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1274    0.5060    3.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8708   -0.0205    3.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2343    0.1791    1.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7378    1.2493   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3537    1.8327    1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911    2.0171    1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463    2.7507    2.7599 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624    1.3826    3.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590    1.6393    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762    1.8097    0.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    1.4903   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579    1.7744    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    2.3667    1.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    1.3643   -0.2381 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377    1.6147    0.4531 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4938    0.3511    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5293   -0.4139    1.5007 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.0771    1.4752 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0093   -1.3531    2.1803 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4782   -2.3505    1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085   -3.7244    1.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9684   -1.1246    3.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4133    0.0172    3.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3759   -2.1918    4.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1705    2.1282   -0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9120    3.2398   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8966    3.7891   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1780    3.2351   -1.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1734    3.7744   -2.7893 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4502    2.1238   -2.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4420    1.5643   -1.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    1.0690   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313    0.8622   -1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810    0.1784   -2.7312 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.9714   -0.6110   -3.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251    1.3270   -3.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4820   -0.8416   -2.6479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2427   -3.9965    0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2026   -3.7600    1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6957   -2.3374    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0733   -4.7359   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2481   -3.3735    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6537   -3.1438   -2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9329   -3.1339   -1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6304   -1.0825   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9060   -1.2960   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5484   -1.5937   -3.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3911    0.1178   -4.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6825   -0.4396   -4.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4328    0.7382   -2.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8351   -2.3383   -2.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4663   -1.4286   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6325   -0.9204   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9883   -1.8301   -2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5980   -0.0457   -2.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5366    1.6361   -2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9265    1.0825   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5422    1.9811    0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7301    1.6512    2.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5935    0.3270    4.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4039   -0.5925    4.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450   -0.2624    1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1014    2.1280    1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130    0.6765    3.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072    0.8203    4.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705    1.8070    4.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805    0.4797   -0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015    2.1767   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653    0.8956   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9179    2.3462    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6662    0.4466    1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112   -1.7127    2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4372   -1.9710    0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7397   -2.3818    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1181   -4.4754    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7575   -4.0217    1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4020   -3.8477    2.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1821   -2.7575    3.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6782    3.6659    0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4459    4.6644   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9464    4.5065   -3.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7064    1.7204   -3.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9019    0.6868   -2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139    0.7632   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6049   -1.3550   -3.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
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 13 14  1  0
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 15 16  1  0
 16 17  2  0
 11 18  1  0
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 20 21  1  0
 21 22  1  0
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 32 33  1  0
 33 34  1  0
 34 35  1  0
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 29 39  1  0
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 23 46  1  0
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 48 49  2  0
 48 50  2  0
 48 51  1  0
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  1 52  1  0
  1 53  1  0
  1 54  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-2-(((2R)-2-((((3,3-Dibutyl-7-(methylsulfanyl)-1,1-dioxido-5-phenyl-2,3,4,5-tetrahydro-1,2,5-benzothiadiazepin-8-yl)oxy)acetyl)amino)-2-(4-hydroxyphenyl)acetyl)amino)butanoic acid	MeSH
Bylvay	MeSH

Chemical Formula

C₃₇H₄₈N₄O₈S₂

Average Molecular Weight

740.93

Monoisotopic Molecular Weight

740.29135687

IUPAC Name

(2S)-2-[(2R)-2-(2-{[3,3-dibutyl-7-(methylsulfanyl)-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1lambda6,2,5-benzothiadiazepin-8-yl]oxy}acetamido)-2-(4-hydroxyphenyl)acetamido]butanoic acid

Traditional Name

(2S)-2-[(2R)-2-(2-{[3,3-dibutyl-7-(methylsulfanyl)-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,2,5-benzothiadiazepin-8-yl]oxy}acetamido)-2-(4-hydroxyphenyl)acetamido]butanoic acid

CAS Registry Number

Not Available

SMILES

CCCCC1(CCCC)CN(C2=CC=CC=C2)C2=CC(SC)=C(OCC(=O)N[C@@H](C(=O)N[C@@H](CC)C(O)=O)C3=CC=C(O)C=C3)C=C2S(=O)(=O)N1

InChI Identifier

InChI=1S/C37H48N4O8S2/c1-5-8-19-37(20-9-6-2)24-41(26-13-11-10-12-14-26)29-21-31(50-4)30(22-32(29)51(47,48)40-37)49-23-33(43)39-34(25-15-17-27(42)18-16-25)35(44)38-28(7-3)36(45)46/h10-18,21-22,28,34,40,42H,5-9,19-20,23-24H2,1-4H3,(H,38,44)(H,39,43)(H,45,46)/t28-,34+/m0/s1

InChI Key

XULSCZPZVQIMFM-IPZQJPLYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
Alkyldiarylamine
Alpha-amino acid amide
Phenylacetamide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Aryl thioether
Aniline or substituted anilines
Tertiary aliphatic/aromatic amine
Phenol ether
Thiophenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Alkylarylthioether
Phenol
Benzenoid
Organosulfonic acid amide
Monocyclic benzene moiety
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Tertiary amine
Secondary carboxylic acid amide
Amino acid
Amino acid or derivatives
Carboxamide group
Thioether
Sulfenyl compound
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organosulfur compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Amine
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	4.44	ALOGPS
logP	6.28	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	3.4	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	174.37 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	197.31 m³·mol⁻¹	ChemAxon
Polarizability	79.92 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
AllCCS	[M+H]+	263.056	32859911
AllCCS	[M+H-H2O]+	262.659	32859911
AllCCS	[M+Na]+	263.473	32859911
AllCCS	[M+NH4]+	263.386	32859911
AllCCS	[M-H]-	231.789	32859911
AllCCS	[M+Na-2H]-	235.821	32859911
AllCCS	[M+HCOO]-	240.335	32859911
DeepCCS	[M+H]+	255.948	30932474
DeepCCS	[M-H]-	254.124	30932474
DeepCCS	[M-2H]-	287.77	30932474
DeepCCS	[M+Na]+	261.554	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Odevixibat 10V, Positive-QTOF	splash10-0006-0000005900-b5730f09900b27188932	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Odevixibat 20V, Positive-QTOF	splash10-03di-3100029200-56936f60bab740449edf	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Odevixibat 40V, Positive-QTOF	splash10-00di-2920301000-c4ad8a68f0f87ceb01cf	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Odevixibat 10V, Negative-QTOF	splash10-000i-1400002900-59e5284a9abbf2d66f9a	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Odevixibat 20V, Negative-QTOF	splash10-03di-7400479200-21d434a78ad48ccc4d75	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Odevixibat 40V, Negative-QTOF	splash10-0f6x-9401160000-eeb6b3036844d7dacf31	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

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

8329135

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10153627

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Odevixibat (HMDB0304842)

MOL for HMDB0304842 (Odevixibat)

3D MOL for HMDB0304842 (Odevixibat)

3D SDF for HMDB0304842 (Odevixibat)

3D-SDF for HMDB0304842 (Odevixibat)

PDB for HMDB0304842 (Odevixibat)

3D PDB for HMDB0304842 (Odevixibat)

SMILES for HMDB0304842 (Odevixibat)

INCHI for HMDB0304842 (Odevixibat)

Structure for HMDB0304842 (Odevixibat)

3D Structure for HMDB0304842 (Odevixibat)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra