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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:49:07 UTC

Update Date

2021-09-26 23:17:42 UTC

HMDB ID

HMDB0259870

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Volixibat

Description

{[4-(benzyloxy)-6-[({3-[3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-2,3,4,5-tetrahydro-1λ⁶-benzothiepin-5-yl]phenyl}-C-hydroxycarbonimidoyl)amino]-3,5-dihydroxyoxan-2-yl]methoxy}sulfonic acid belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. Based on a literature review very few articles have been published on {[4-(benzyloxy)-6-[({3-[3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-2,3,4,5-tetrahydro-1λ⁶-benzothiepin-5-yl]phenyl}-C-hydroxycarbonimidoyl)amino]-3,5-dihydroxyoxan-2-yl]methoxy}sulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Volixibat is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Volixibat is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309122100492D          

 55 59  0  0  0  0            999 V2000
    6.0318    1.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    1.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1409    2.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729    2.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    1.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    1.0173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236    0.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    0.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    2.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228    2.7691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228    3.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    2.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    2.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843    3.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    3.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101    4.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149    5.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032    5.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868    4.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218    4.9660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4382    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    6.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3501    6.0135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337    6.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221    7.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5057    7.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009    8.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125    8.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710    7.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4922    8.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806    8.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642    7.6969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598    7.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685    7.8805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477    6.8926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845    9.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940    8.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988    7.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6871    7.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919    7.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0802    7.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2638    8.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6590    8.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8707    8.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268    6.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729    1.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500    0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  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
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  2  0  0  0  0
 40 43  1  0  0  0  0
 35 44  1  0  0  0  0
 34 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
 33 53  1  0  0  0  0
  5 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

HMDB0259870
     RDKit          3D
Volixibat
106110  0  0  0  0  0  0  0  0999 V2000
   -8.1714   -0.7489   -1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1304   -2.2198   -1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6865   -2.3837    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2767   -1.7668    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6200   -1.8052    1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4922   -3.2926    2.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8709   -3.5538    3.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6088   -1.2751    2.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7974    0.4514    2.7516 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.2963    0.8283    2.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2163    1.0553    3.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0924    1.2747    1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9311    2.2838    0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5074    3.0421   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2663    2.8254   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8351    3.6209   -1.8054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6189    4.7495   -2.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6484    3.3029   -2.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4663    1.8043   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8709    1.0329    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592    0.0178    1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362   -0.0807    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039   -0.5720   -1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243   -0.6623   -2.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943   -0.2544   -2.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687    0.2232   -0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937    0.5879   -0.5701 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368    0.0576   -1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480   -0.7185   -2.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748    0.3917   -1.2198 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    0.7064   -1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738    0.5933   -2.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5055    0.7840   -2.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1713   -0.5773   -2.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5266   -0.5779   -2.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1106   -2.1811   -2.1330 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.5605   -2.9621   -0.9519 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6085   -2.2394   -2.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5900   -2.8284   -3.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9809    1.4881   -0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    2.7166   -0.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6234    0.5249    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7448    1.2456    1.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8822    1.2601    2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0563    0.5660    1.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0819    1.2286    1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2177    0.6532    0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4078   -0.7417    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3893   -1.3985    1.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2580   -0.8187    1.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2426    0.0470    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352    0.2330    1.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5288    0.2846    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2731   -1.2269    1.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1355   -1.0797    3.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2238   -0.1159   -0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2432   -0.4697   -2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9818   -0.5077   -2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1823   -2.5576   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5104   -2.7941   -1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7144   -3.4572    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4370   -1.7622    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7206   -2.3622   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4287   -0.7455   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8304   -3.8196    1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4407   -3.8136    2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8675   -4.6950    3.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -3.2836    3.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452   -3.3211    4.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2916   -1.5685    3.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5661   -1.7977    2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8888    2.4028    1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1509    3.8249   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0567    5.4746   -2.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9119    5.2834   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5397    4.3604   -2.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879    3.8716   -3.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6587    2.2128   -2.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548    3.4468   -1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099    1.7158   -0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323    0.5902    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2302   -0.8655   -1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454   -1.0291   -3.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061   -0.3195   -2.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915    1.2173    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5342   -0.4960   -2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4617    1.8926   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8786    1.3912   -3.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1249   -0.8119   -3.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6264   -1.3583   -1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6104   -2.7661   -3.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1102    1.5128   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1340    3.4583   -0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3875   -0.2777    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971    0.8661    3.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1793    2.3777    2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9796    2.3051    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9984    1.2224    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3093   -1.1358    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4841   -2.4987    1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4757   -1.3895    2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1388   -1.0676   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366   -0.1448    1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5064   -1.9992    1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2534   -0.7888    3.4726 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
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
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 51102  1  0
 52103  1  0
 53104  1  0
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 55106  1  0
M  END


  Mrv1652309122100492D          

 55 59  0  0  0  0            999 V2000
    6.0318    1.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    1.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1409    2.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729    2.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    1.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    1.0173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236    0.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    0.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    2.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228    2.7691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228    3.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    2.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    2.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843    3.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    3.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101    4.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149    5.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032    5.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868    4.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218    4.9660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4382    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    6.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3501    6.0135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337    6.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221    7.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5057    7.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009    8.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125    8.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710    7.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4922    8.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806    8.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642    7.6969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598    7.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685    7.8805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477    6.8926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845    9.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940    8.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988    7.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6871    7.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919    7.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0802    7.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2638    8.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6590    8.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8707    8.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268    6.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729    1.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500    0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  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
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  2  0  0  0  0
 40 43  1  0  0  0  0
 35 44  1  0  0  0  0
 34 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
 33 53  1  0  0  0  0
  5 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259870

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC1(CC)CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)C(C1O)C1=CC(NC(=O)NC2OC(COS(O)(=O)=O)C(O)C(OCC3=CC=CC=C3)C2O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H51N3O12S2/c1-5-7-18-38(6-2)23-54(46,47)30-17-16-27(41(3)4)20-28(30)31(35(38)44)25-14-11-15-26(19-25)39-37(45)40-36-33(43)34(51-21-24-12-9-8-10-13-24)32(42)29(53-36)22-52-55(48,49)50/h8-17,19-20,29,31-36,42-44H,5-7,18,21-23H2,1-4H3,(H2,39,40,45)(H,48,49,50)

> <INCHI_KEY>
ULVBLFBUTQMAGZ-UHFFFAOYSA-N

> <FORMULA>
C38H51N3O12S2

> <MOLECULAR_WEIGHT>
805.96

> <EXACT_MASS>
805.291416442

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
84.00080004874465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[4-(benzyloxy)-6-[({3-[3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-2,3,4,5-tetrahydro-1lambda6-benzothiepin-5-yl]phenyl}carbamoyl)amino]-3,5-dihydroxyoxan-2-yl]methoxy}sulfonic acid

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
2.876604020176749

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.487414612315256

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8881761320923367

> <JCHEM_PKA_STRONGEST_BASIC>
2.2298391197800456

> <JCHEM_POLAR_SURFACE_AREA>
221.25999999999996

> <JCHEM_REFRACTIVITY>
205.72869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(benzyloxy)-6-[({3-[3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-5-yl]phenyl}carbamoyl)amino]-3,5-dihydroxyoxan-2-yl]methoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259870
     RDKit          3D
Volixibat
106110  0  0  0  0  0  0  0  0999 V2000
   -8.1714   -0.7489   -1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1304   -2.2198   -1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6865   -2.3837    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2767   -1.7668    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6200   -1.8052    1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4922   -3.2926    2.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8709   -3.5538    3.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6088   -1.2751    2.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7974    0.4514    2.7516 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.2963    0.8283    2.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2163    1.0553    3.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0924    1.2747    1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9311    2.2838    0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5074    3.0421   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2663    2.8254   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8351    3.6209   -1.8054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6189    4.7495   -2.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6484    3.3029   -2.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4663    1.8043   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8709    1.0329    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592    0.0178    1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362   -0.0807    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039   -0.5720   -1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243   -0.6623   -2.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943   -0.2544   -2.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687    0.2232   -0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937    0.5879   -0.5701 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368    0.0576   -1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480   -0.7185   -2.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748    0.3917   -1.2198 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    0.7064   -1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738    0.5933   -2.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5055    0.7840   -2.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1713   -0.5773   -2.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5266   -0.5779   -2.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1106   -2.1811   -2.1330 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.5605   -2.9621   -0.9519 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6085   -2.2394   -2.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5900   -2.8284   -3.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9809    1.4881   -0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    2.7166   -0.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6234    0.5249    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7448    1.2456    1.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8822    1.2601    2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0563    0.5660    1.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0819    1.2286    1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2177    0.6532    0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4078   -0.7417    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3893   -1.3985    1.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2580   -0.8187    1.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2426    0.0470    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352    0.2330    1.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5288    0.2846    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2731   -1.2269    1.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1355   -1.0797    3.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2238   -0.1159   -0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2432   -0.4697   -2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9818   -0.5077   -2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1823   -2.5576   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5104   -2.7941   -1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7144   -3.4572    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4370   -1.7622    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7206   -2.3622   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4287   -0.7455   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8304   -3.8196    1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4407   -3.8136    2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8675   -4.6950    3.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -3.2836    3.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452   -3.3211    4.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2916   -1.5685    3.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5661   -1.7977    2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8888    2.4028    1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1509    3.8249   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0567    5.4746   -2.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9119    5.2834   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5397    4.3604   -2.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879    3.8716   -3.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6587    2.2128   -2.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548    3.4468   -1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099    1.7158   -0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323    0.5902    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2302   -0.8655   -1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454   -1.0291   -3.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061   -0.3195   -2.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915    1.2173    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5342   -0.4960   -2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4617    1.8926   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8786    1.3912   -3.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1249   -0.8119   -3.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6264   -1.3583   -1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6104   -2.7661   -3.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1102    1.5128   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1340    3.4583   -0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3875   -0.2777    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971    0.8661    3.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1793    2.3777    2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9796    2.3051    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9984    1.2224    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3093   -1.1358    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4841   -2.4987    1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4757   -1.3895    2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1388   -1.0676   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366   -0.1448    1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733    0.6774    1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5064   -1.9992    1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2534   -0.7888    3.4726 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
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
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 19 20  2  0
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 55106  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      11.259   1.941   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.826   2.504   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.596   4.027   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.163   4.589   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.959   3.629   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.291   2.242   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       4.789   1.899   0.000  0.00  0.00           S+0
HETATM    8  O   UNK     0       5.457   0.511   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.585   0.939   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.585   2.859   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.585   4.399   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.251   5.169   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.918   4.399   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.918   2.859   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.251   2.089   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -0.416   5.169   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -1.750   4.399   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.416   6.709   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.789   5.359   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.291   5.017   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.251   6.221   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.447   6.861   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.975   7.315   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.632   8.816   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.761   9.863   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.233   9.409   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.575   7.908   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       1.161   9.270   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       0.818  10.771   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.947  11.819   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      -0.654  11.225   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -0.996  12.727   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.468  13.180   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.811  14.682   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.682  15.729   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.210  15.275   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.133  13.774   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.919  16.323   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.390  15.869   0.000  0.00  0.00           O+0
HETATM   40  S   UNK     0       2.733  14.368   0.000  0.00  0.00           S+0
HETATM   41  O   UNK     0       1.232  14.025   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.234  14.710   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.076  12.866   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.024  17.231   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -4.282  15.136   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -5.411  14.088   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.883  14.542   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.012  13.495   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -9.483  13.949   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -9.826  15.450   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -8.697  16.498   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.225  16.044   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -3.597  12.133   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       8.163   2.669   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.933   1.146   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   20   54                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   15                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   11   20   22                                                  
CONECT   20   19    5   21                                                  
CONECT   21   20                                                            
CONECT   22   19   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   24   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34   53                                                  
CONECT   34   33   35   45                                                  
CONECT   35   34   36   44                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   32                                                       
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40                                                            
CONECT   44   35                                                            
CONECT   45   34   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   47                                                       
CONECT   53   33                                                            
CONECT   54    5   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  118    0
END

COMPND    HMDB0259870
HETATM    1  C1  UNL     1      -8.171  -0.749  -1.539  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.130  -2.220  -1.194  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.686  -2.384   0.300  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.277  -1.767   0.355  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.620  -1.805   1.688  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.492  -3.293   2.086  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.871  -3.554   3.398  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.609  -1.275   2.719  1.00  0.00           C  
HETATM    9  S1  UNL     1      -6.797   0.451   2.752  1.00  0.00           S  
HETATM   10  O1  UNL     1      -8.296   0.828   2.809  1.00  0.00           O  
HETATM   11  O2  UNL     1      -6.216   1.055   3.991  1.00  0.00           O  
HETATM   12  C9  UNL     1      -6.092   1.275   1.411  1.00  0.00           C  
HETATM   13  C10 UNL     1      -6.931   2.284   0.936  1.00  0.00           C  
HETATM   14  C11 UNL     1      -6.507   3.042  -0.110  1.00  0.00           C  
HETATM   15  C12 UNL     1      -5.266   2.825  -0.713  1.00  0.00           C  
HETATM   16  N1  UNL     1      -4.835   3.621  -1.805  1.00  0.00           N  
HETATM   17  C13 UNL     1      -5.619   4.750  -2.214  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.648   3.303  -2.523  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.466   1.804  -0.208  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.871   1.033   0.844  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.859   0.018   1.189  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.836  -0.081   0.092  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.204  -0.572  -1.171  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.324  -0.662  -2.219  1.00  0.00           C  
HETATM   25  C21 UNL     1      -0.994  -0.254  -2.031  1.00  0.00           C  
HETATM   26  C22 UNL     1      -0.569   0.223  -0.829  1.00  0.00           C  
HETATM   27  N2  UNL     1       0.794   0.588  -0.570  1.00  0.00           N  
HETATM   28  C23 UNL     1       1.837   0.058  -1.415  1.00  0.00           C  
HETATM   29  O3  UNL     1       1.448  -0.718  -2.359  1.00  0.00           O  
HETATM   30  N3  UNL     1       3.175   0.392  -1.220  1.00  0.00           N  
HETATM   31  C24 UNL     1       4.476   0.706  -1.044  1.00  0.00           C  
HETATM   32  O4  UNL     1       5.174   0.593  -2.287  1.00  0.00           O  
HETATM   33  C25 UNL     1       6.505   0.784  -2.136  1.00  0.00           C  
HETATM   34  C26 UNL     1       7.171  -0.577  -2.270  1.00  0.00           C  
HETATM   35  O5  UNL     1       8.527  -0.578  -2.002  1.00  0.00           O  
HETATM   36  S2  UNL     1       9.111  -2.181  -2.133  1.00  0.00           S  
HETATM   37  O6  UNL     1       8.560  -2.962  -0.952  1.00  0.00           O  
HETATM   38  O7  UNL     1      10.609  -2.239  -2.103  1.00  0.00           O  
HETATM   39  O8  UNL     1       8.590  -2.828  -3.582  1.00  0.00           O  
HETATM   40  C27 UNL     1       6.981   1.488  -0.922  1.00  0.00           C  
HETATM   41  O9  UNL     1       6.500   2.717  -0.629  1.00  0.00           O  
HETATM   42  C28 UNL     1       6.623   0.525   0.284  1.00  0.00           C  
HETATM   43  O10 UNL     1       6.745   1.246   1.407  1.00  0.00           O  
HETATM   44  C29 UNL     1       7.882   1.260   2.161  1.00  0.00           C  
HETATM   45  C30 UNL     1       9.056   0.566   1.650  1.00  0.00           C  
HETATM   46  C31 UNL     1      10.082   1.229   1.020  1.00  0.00           C  
HETATM   47  C32 UNL     1      11.218   0.653   0.514  1.00  0.00           C  
HETATM   48  C33 UNL     1      11.408  -0.742   0.623  1.00  0.00           C  
HETATM   49  C34 UNL     1      10.389  -1.398   1.246  1.00  0.00           C  
HETATM   50  C35 UNL     1       9.258  -0.819   1.747  1.00  0.00           C  
HETATM   51  C36 UNL     1       5.243   0.047   0.044  1.00  0.00           C  
HETATM   52  O11 UNL     1       4.435   0.233   1.240  1.00  0.00           O  
HETATM   53  C37 UNL     1      -1.529   0.285   0.175  1.00  0.00           C  
HETATM   54  C38 UNL     1      -4.273  -1.227   1.819  1.00  0.00           C  
HETATM   55  O12 UNL     1      -4.136  -1.080   3.258  1.00  0.00           O  
HETATM   56  H1  UNL     1      -8.224  -0.116  -0.648  1.00  0.00           H  
HETATM   57  H2  UNL     1      -7.243  -0.470  -2.150  1.00  0.00           H  
HETATM   58  H3  UNL     1      -8.982  -0.508  -2.229  1.00  0.00           H  
HETATM   59  H4  UNL     1      -9.182  -2.558  -1.186  1.00  0.00           H  
HETATM   60  H5  UNL     1      -7.510  -2.794  -1.877  1.00  0.00           H  
HETATM   61  H6  UNL     1      -7.714  -3.457   0.476  1.00  0.00           H  
HETATM   62  H7  UNL     1      -8.437  -1.762   0.809  1.00  0.00           H  
HETATM   63  H8  UNL     1      -5.721  -2.362  -0.407  1.00  0.00           H  
HETATM   64  H9  UNL     1      -6.429  -0.746  -0.020  1.00  0.00           H  
HETATM   65  H10 UNL     1      -4.830  -3.820   1.326  1.00  0.00           H  
HETATM   66  H11 UNL     1      -6.441  -3.814   2.017  1.00  0.00           H  
HETATM   67  H12 UNL     1      -4.868  -4.695   3.462  1.00  0.00           H  
HETATM   68  H13 UNL     1      -3.836  -3.284   3.537  1.00  0.00           H  
HETATM   69  H14 UNL     1      -5.545  -3.321   4.299  1.00  0.00           H  
HETATM   70  H15 UNL     1      -6.292  -1.569   3.783  1.00  0.00           H  
HETATM   71  H16 UNL     1      -7.566  -1.798   2.580  1.00  0.00           H  
HETATM   72  H17 UNL     1      -7.889   2.403   1.457  1.00  0.00           H  
HETATM   73  H18 UNL     1      -7.151   3.825  -0.481  1.00  0.00           H  
HETATM   74  H19 UNL     1      -5.057   5.475  -2.820  1.00  0.00           H  
HETATM   75  H20 UNL     1      -5.912   5.283  -1.288  1.00  0.00           H  
HETATM   76  H21 UNL     1      -6.540   4.360  -2.767  1.00  0.00           H  
HETATM   77  H22 UNL     1      -3.588   3.872  -3.486  1.00  0.00           H  
HETATM   78  H23 UNL     1      -3.659   2.213  -2.798  1.00  0.00           H  
HETATM   79  H24 UNL     1      -2.755   3.447  -1.878  1.00  0.00           H  
HETATM   80  H25 UNL     1      -3.510   1.716  -0.702  1.00  0.00           H  
HETATM   81  H26 UNL     1      -3.232   0.590   1.988  1.00  0.00           H  
HETATM   82  H27 UNL     1      -4.230  -0.866  -1.304  1.00  0.00           H  
HETATM   83  H28 UNL     1      -2.645  -1.029  -3.178  1.00  0.00           H  
HETATM   84  H29 UNL     1      -0.406  -0.320  -2.914  1.00  0.00           H  
HETATM   85  H30 UNL     1       0.992   1.217   0.211  1.00  0.00           H  
HETATM   86  H31 UNL     1       3.534  -0.496  -2.192  1.00  0.00           H  
HETATM   87  H32 UNL     1       4.462   1.893  -0.857  1.00  0.00           H  
HETATM   88  H33 UNL     1       6.879   1.391  -3.033  1.00  0.00           H  
HETATM   89  H34 UNL     1       7.125  -0.812  -3.393  1.00  0.00           H  
HETATM   90  H35 UNL     1       6.626  -1.358  -1.733  1.00  0.00           H  
HETATM   91  H36 UNL     1       7.610  -2.766  -3.671  1.00  0.00           H  
HETATM   92  H37 UNL     1       8.110   1.513  -1.015  1.00  0.00           H  
HETATM   93  H38 UNL     1       7.134   3.458  -0.596  1.00  0.00           H  
HETATM   94  H39 UNL     1       7.387  -0.278   0.150  1.00  0.00           H  
HETATM   95  H40 UNL     1       7.697   0.866   3.175  1.00  0.00           H  
HETATM   96  H41 UNL     1       8.179   2.378   2.390  1.00  0.00           H  
HETATM   97  H42 UNL     1       9.980   2.305   0.904  1.00  0.00           H  
HETATM   98  H43 UNL     1      11.998   1.222   0.009  1.00  0.00           H  
HETATM   99  H44 UNL     1      12.309  -1.136   0.231  1.00  0.00           H  
HETATM  100  H45 UNL     1      10.484  -2.499   1.353  1.00  0.00           H  
HETATM  101  H46 UNL     1       8.476  -1.389   2.229  1.00  0.00           H  
HETATM  102  H47 UNL     1       5.139  -1.068  -0.113  1.00  0.00           H  
HETATM  103  H48 UNL     1       3.537  -0.145   1.083  1.00  0.00           H  
HETATM  104  H49 UNL     1      -1.173   0.677   1.147  1.00  0.00           H  
HETATM  105  H50 UNL     1      -3.506  -1.999   1.572  1.00  0.00           H  
HETATM  106  H51 UNL     1      -3.253  -0.789   3.473  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   59   60
CONECT    3    4   61   62
CONECT    4    5   63   64
CONECT    5    6    8   54
CONECT    6    7   65   66
CONECT    7   67   68   69
CONECT    8    9   70   71
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   13   13   20
CONECT   13   14   72
CONECT   14   15   15   73
CONECT   15   16   19
CONECT   16   17   18
CONECT   17   74   75   76
CONECT   18   77   78   79
CONECT   19   20   20   80
CONECT   20   21
CONECT   21   22   54   81
CONECT   22   23   23   53
CONECT   23   24   82
CONECT   24   25   25   83
CONECT   25   26   84
CONECT   26   27   53   53
CONECT   27   28   85
CONECT   28   29   29   30
CONECT   30   31   86
CONECT   31   32   51   87
CONECT   32   33
CONECT   33   34   40   88
CONECT   34   35   89   90
CONECT   35   36
CONECT   36   37   37   38   38
CONECT   36   39
CONECT   39   91
CONECT   40   41   42   92
CONECT   41   93
CONECT   42   43   51   94
CONECT   43   44
CONECT   44   45   95   96
CONECT   45   46   46   50
CONECT   46   47   97
CONECT   47   48   48   98
CONECT   48   49   99
CONECT   49   50   50  100
CONECT   50  101
CONECT   51   52  102
CONECT   52  103
CONECT   53  104
CONECT   54   55  105
CONECT   55  106
END

HMDB0259870
     RDKit          3D
Volixibat
106110  0  0  0  0  0  0  0  0999 V2000
   -8.1714   -0.7489   -1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1304   -2.2198   -1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6865   -2.3837    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2767   -1.7668    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6200   -1.8052    1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4922   -3.2926    2.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8709   -3.5538    3.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6088   -1.2751    2.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7974    0.4514    2.7516 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.2963    0.8283    2.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2163    1.0553    3.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0924    1.2747    1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9311    2.2838    0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5074    3.0421   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2663    2.8254   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8351    3.6209   -1.8054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6189    4.7495   -2.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6484    3.3029   -2.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4663    1.8043   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8709    1.0329    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592    0.0178    1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362   -0.0807    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039   -0.5720   -1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243   -0.6623   -2.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943   -0.2544   -2.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687    0.2232   -0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937    0.5879   -0.5701 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368    0.0576   -1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480   -0.7185   -2.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748    0.3917   -1.2198 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    0.7064   -1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738    0.5933   -2.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5055    0.7840   -2.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1713   -0.5773   -2.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5266   -0.5779   -2.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1106   -2.1811   -2.1330 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.5605   -2.9621   -0.9519 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6085   -2.2394   -2.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5900   -2.8284   -3.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9809    1.4881   -0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    2.7166   -0.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6234    0.5249    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7448    1.2456    1.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8822    1.2601    2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0563    0.5660    1.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0819    1.2286    1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2177    0.6532    0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4078   -0.7417    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3893   -1.3985    1.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2580   -0.8187    1.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2426    0.0470    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352    0.2330    1.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1355   -1.0797    3.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2238   -0.1159   -0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2432   -0.4697   -2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1823   -2.5576   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5104   -2.7941   -1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7144   -3.4572    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4370   -1.7622    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5661   -1.7977    2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8888    2.4028    1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1509    3.8249   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2302   -0.8655   -1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454   -1.0291   -3.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061   -0.3195   -2.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5342   -0.4960   -2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3093   -1.1358    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5064   -1.9992    1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2534   -0.7888    3.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
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 48 99  1  0
 49100  1  0
 50101  1  0
 51102  1  0
 52103  1  0
 53104  1  0
 54105  1  0
 55106  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
{[4-(benzyloxy)-6-[({3-[3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]phenyl}-C-hydroxycarbonimidoyl)amino]-3,5-dihydroxyoxan-2-yl]methoxy}sulfonate	Generator
{[4-(benzyloxy)-6-[({3-[3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]phenyl}-C-hydroxycarbonimidoyl)amino]-3,5-dihydroxyoxan-2-yl]methoxy}sulphonate	Generator
{[4-(benzyloxy)-6-[({3-[3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]phenyl}-C-hydroxycarbonimidoyl)amino]-3,5-dihydroxyoxan-2-yl]methoxy}sulphonic acid	Generator

Chemical Formula

C₃₈H₅₁N₃O₁₂S₂

Average Molecular Weight

805.96

Monoisotopic Molecular Weight

805.291416442

IUPAC Name

{[4-(benzyloxy)-6-[({3-[3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-2,3,4,5-tetrahydro-1lambda6-benzothiepin-5-yl]phenyl}carbamoyl)amino]-3,5-dihydroxyoxan-2-yl]methoxy}sulfonic acid

Traditional Name

[4-(benzyloxy)-6-[({3-[3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-5-yl]phenyl}carbamoyl)amino]-3,5-dihydroxyoxan-2-yl]methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CCCCC1(CC)CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)C(C1O)C1=CC(NC(=O)NC2OC(COS(O)(=O)=O)C(O)C(OCC3=CC=CC=C3)C2O)=CC=C1

InChI Identifier

InChI=1S/C38H51N3O12S2/c1-5-7-18-38(6-2)23-54(46,47)30-17-16-27(41(3)4)20-28(30)31(35(38)44)25-14-11-15-26(19-25)39-37(45)40-36-33(43)34(51-21-24-12-9-8-10-13-24)32(42)29(53-36)22-52-55(48,49)50/h8-17,19-20,29,31-36,42-44H,5-7,18,21-23H2,1-4H3,(H2,39,40,45)(H,48,49,50)

InChI Key

ULVBLFBUTQMAGZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Hexoses

Alternative Parents

Substituents

Hexose monosaccharide
Benzothiepin
Monosaccharide sulfate
N-phenylurea
Benzylether
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Monocyclic benzene moiety
Sulfone
Organic sulfuric acid or derivatives
Urea
Tertiary amine
Secondary alcohol
Carbonic acid derivative
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.98	ALOGPS
logP	2.88	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	2.23	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	221.26 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	205.73 m³·mol⁻¹	ChemAxon
Polarizability	84 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	269.572	32859911
AllCCS	[M+H-H2O]+	269.375	32859911
AllCCS	[M+Na]+	269.747	32859911
AllCCS	[M+NH4]+	269.714	32859911
AllCCS	[M-H]-	250.014	32859911
AllCCS	[M+Na-2H]-	254.811	32859911
AllCCS	[M+HCOO]-	260.142	32859911
DeepCCS	[M+H]+	272.979	30932474
DeepCCS	[M-H]-	271.083	30932474
DeepCCS	[M-2H]-	304.933	30932474
DeepCCS	[M+Na]+	278.955	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Volixibat	CCCCC1(CC)CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)C(C1O)C1=CC(NC(=O)NC2OC(COS(O)(=O)=O)C(O)C(OCC3=CC=CC=C3)C2O)=CC=C1	8883.5	Standard polar	33892256
Volixibat	CCCCC1(CC)CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)C(C1O)C1=CC(NC(=O)NC2OC(COS(O)(=O)=O)C(O)C(OCC3=CC=CC=C3)C2O)=CC=C1	4078.6	Standard non polar	33892256
Volixibat	CCCCC1(CC)CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)C(C1O)C1=CC(NC(=O)NC2OC(COS(O)(=O)=O)C(O)C(OCC3=CC=CC=C3)C2O)=CC=C1	6847.8	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 - Volixibat GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Volixibat GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Volixibat GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Volixibat GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Volixibat GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Volixibat GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Volixibat (HMDB0259870)

MOL for HMDB0259870 (Volixibat)

3D MOL for HMDB0259870 (Volixibat)

3D SDF for HMDB0259870 (Volixibat)

3D-SDF for HMDB0259870 (Volixibat)

PDB for HMDB0259870 (Volixibat)

3D PDB for HMDB0259870 (Volixibat)

SMILES for HMDB0259870 (Volixibat)

INCHI for HMDB0259870 (Volixibat)

Structure for HMDB0259870 (Volixibat)

3D Structure for HMDB0259870 (Volixibat)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra