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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:35:45 UTC

Update Date

2021-09-26 23:06:22 UTC

HMDB ID

HMDB0253252

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hydroxy Bosentan

Description

Hydroxy Bosentan belongs to the class of organic compounds known as bipyrimidines and oligopyrimidines. These are organic compounds containing two or more pyrimidine rings directly linked to each other. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Hydroxy Bosentan is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Hydroxy bosentan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hydroxy Bosentan 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


  Mrv0541 09051315322D          

 40 43  0  0  0  0            999 V2000
    5.9370    1.4207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    0.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    2.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.4669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.0544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.2919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    3.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803    2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    3.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3824    3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2075    2.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803    1.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    3.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803   -1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803   -2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    3.0707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
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 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
 15 40  1  0  0  0  0
M  END

HMDB0253252
     RDKit          3D
Hydroxy Bosentan
 69 72  0  0  0  0  0  0  0  0999 V2000
   -2.0915   -4.1513   -4.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294   -3.0309   -3.8682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403   -3.2422   -2.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1258   -4.6711   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618   -3.5622    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1872   -2.2897   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774   -2.1206   -1.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   -0.8897   -2.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252    0.3351   -1.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523    1.0238   -1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776    0.4499   -1.8546 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    1.3467   -1.5828 S   0  0  0  0  0  6  0  0  0  0  0  0
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   -4.6377    0.1756   -1.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
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 40 69  1  0
M  END


  Mrv0541 09051315322D          

 40 43  0  0  0  0            999 V2000
    5.9370    1.4207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    0.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    2.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0791   -3.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.4669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.0544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.2919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6 39  1  0  0  0  0
  7 33  1  0  0  0  0
  8 23  1  0  0  0  0
  9 23  1  0  0  0  0
  9 26  2  0  0  0  0
 10 25  2  0  0  0  0
 10 26  1  0  0  0  0
 11 28  2  0  0  0  0
 11 36  1  0  0  0  0
 12 28  1  0  0  0  0
 12 37  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
 29 33  1  0  0  0  0
 30 32  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 34 35  2  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
 15 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253252

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)CO)N=C(N=C1OCCO)C1=NC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C27H29N5O7S/c1-27(2,17-34)18-9-11-19(12-10-18)40(35,36)32-23-22(39-21-8-5-4-7-20(21)37-3)26(38-16-15-33)31-25(30-23)24-28-13-6-14-29-24/h4-14,33-34H,15-17H2,1-3H3,(H,30,31,32)

> <INCHI_KEY>
FAJQMBCLPZWTQJ-UHFFFAOYSA-N

> <FORMULA>
C27H29N5O7S

> <MOLECULAR_WEIGHT>
567.613

> <EXACT_MASS>
567.178768997

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
58.623264374248755

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(1-hydroxy-2-methylpropan-2-yl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
3.681108649000001

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.747567647001588

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.778411851801579

> <JCHEM_PKA_STRONGEST_BASIC>
-0.42788574948830405

> <JCHEM_POLAR_SURFACE_AREA>
165.88000000000002

> <JCHEM_REFRACTIVITY>
168.43189999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(1-hydroxy-2-methylpropan-2-yl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253252
     RDKit          3D
Hydroxy Bosentan
 69 72  0  0  0  0  0  0  0  0999 V2000
   -2.0915   -4.1513   -4.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294   -3.0309   -3.8682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403   -3.2422   -2.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156   -4.4868   -1.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1258   -4.6711   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618   -3.5622    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1872   -2.2897   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774   -2.1206   -1.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   -0.8897   -2.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252    0.3351   -1.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523    1.0238   -1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776    0.4499   -1.8546 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    1.3467   -1.5828 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.2893    1.4964   -2.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744    2.7582   -1.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    0.6266   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931   -0.2124   -0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5807   -0.8220   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182   -0.6334    1.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5076   -1.3011    2.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5749   -1.9785    1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8060   -2.2918    3.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2434   -0.3048    3.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610    0.4478    3.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233    0.1928    1.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.8109    0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1113    2.2310   -0.8299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    2.7788   -0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3537    4.0812    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5364    4.5953    0.5879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488    5.8058    1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138    6.5481    1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    6.0188    1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415    4.8138    0.4602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3990    2.0807   -0.6635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4642    0.8745   -1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6377    0.1756   -1.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8565    0.7429   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9704    1.0072    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2216    1.5730    0.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583   -4.6506   -4.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332   -3.8157   -5.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359   -4.8507   -4.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860   -5.3772   -2.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057   -5.6594   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709   -3.6816    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163   -1.4368    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034   -0.4744   -2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -0.3895   -1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511   -1.4678   -0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1724   -2.8638    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4133   -2.3164    1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0135   -1.2174    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1649   -3.0009    2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977   -2.8364    3.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940   -1.7659    3.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9684   -0.8677    3.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8818    0.2981    2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8161    1.3390    4.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4050    0.3829    2.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460    1.4553    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5978    6.2293    1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5670    7.5103    1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4154    6.6210    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9222    1.7628   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6929    0.1213   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9929    0.0012    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1380    1.5743    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2131    2.5500    0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 19 25  1  0
 25 26  2  0
 11 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 28 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  8  3  1  0
 36 10  2  0
 26 16  1  0
 34 29  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
 12 48  1  0
 17 49  1  0
 18 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 31 62  1  0
 32 63  1  0
 33 64  1  0
 38 65  1  0
 38 66  1  0
 39 67  1  0
 39 68  1  0
 40 69  1  0
M  END

HEADER    PROTEIN                                 05-SEP-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-13         0                                  
HETATM    1  S   UNK     0      11.082   2.652   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      11.852   1.318   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      10.312   3.986   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.081   0.342   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       7.081  -2.738   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       4.414   1.882   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       5.748  -6.588   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       9.748   1.882   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      11.082  -0.428   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       9.748  -2.738   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      13.750  -1.968   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      12.416  -4.278   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      16.417   5.732   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.083   4.962   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.751   6.502   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.647   7.066   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.187   4.398   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.083   3.422   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.750   5.732   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.416   3.422   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.750   2.652   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.416   4.962   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.748   0.342   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.415  -0.428   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.415  -1.968   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.082  -1.968   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.748  -0.428   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.416  -2.738   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.081  -4.278   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.414   0.342   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.748  -1.968   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.080  -0.428   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.748  -5.048   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.414  -2.738   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.080  -1.968   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.083  -2.738   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.750  -5.048   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.083  -4.278   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.080   2.652   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      19.085   5.732   0.000  0.00  0.00           O+0
CONECT    1    2    3    8   20                                             
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4   24   27                                                       
CONECT    5   25   29                                                       
CONECT    6   30   39                                                       
CONECT    7   33                                                            
CONECT    8    1   23                                                       
CONECT    9   23   26                                                       
CONECT   10   25   26                                                       
CONECT   11   28   36                                                       
CONECT   12   28   37                                                       
CONECT   13   14   15   16   17                                             
CONECT   14   13   18   19                                                  
CONECT   15   13   40                                                       
CONECT   16   13                                                            
CONECT   17   13                                                            
CONECT   18   14   21                                                       
CONECT   19   14   22                                                       
CONECT   20    1   21   22                                                  
CONECT   21   18   20                                                       
CONECT   22   19   20                                                       
CONECT   23    8    9   24                                                  
CONECT   24    4   23   25                                                  
CONECT   25    5   10   24                                                  
CONECT   26    9   10   28                                                  
CONECT   27    4   30   31                                                  
CONECT   28   11   12   26                                                  
CONECT   29    5   33                                                       
CONECT   30    6   27   32                                                  
CONECT   31   27   34                                                       
CONECT   32   30   35                                                       
CONECT   33    7   29                                                       
CONECT   34   31   35                                                       
CONECT   35   32   34                                                       
CONECT   36   11   38                                                       
CONECT   37   12   38                                                       
CONECT   38   36   37                                                       
CONECT   39    6                                                            
CONECT   40   15                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

COMPND    HMDB0253252
HETATM    1  C1  UNL     1      -2.091  -4.151  -4.725  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.129  -3.031  -3.868  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.140  -3.242  -2.502  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.116  -4.487  -1.913  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.126  -4.671  -0.535  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.162  -3.562   0.277  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.187  -2.290  -0.301  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.177  -2.121  -1.666  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.203  -0.890  -2.249  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.225   0.335  -1.645  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.052   1.024  -1.430  1.00  0.00           C  
HETATM   12  N1  UNL     1       0.178   0.450  -1.855  1.00  0.00           N  
HETATM   13  S1  UNL     1       1.620   1.347  -1.583  1.00  0.00           S  
HETATM   14  O3  UNL     1       2.289   1.496  -2.932  1.00  0.00           O  
HETATM   15  O4  UNL     1       1.274   2.758  -1.146  1.00  0.00           O  
HETATM   16  C10 UNL     1       2.684   0.627  -0.425  1.00  0.00           C  
HETATM   17  C11 UNL     1       3.693  -0.212  -0.900  1.00  0.00           C  
HETATM   18  C12 UNL     1       4.581  -0.822  -0.043  1.00  0.00           C  
HETATM   19  C13 UNL     1       4.518  -0.633   1.330  1.00  0.00           C  
HETATM   20  C14 UNL     1       5.508  -1.301   2.216  1.00  0.00           C  
HETATM   21  C15 UNL     1       6.575  -1.978   1.354  1.00  0.00           C  
HETATM   22  C16 UNL     1       4.806  -2.292   3.088  1.00  0.00           C  
HETATM   23  C17 UNL     1       6.243  -0.305   3.065  1.00  0.00           C  
HETATM   24  O5  UNL     1       5.461   0.448   3.898  1.00  0.00           O  
HETATM   25  C18 UNL     1       3.523   0.193   1.802  1.00  0.00           C  
HETATM   26  C19 UNL     1       2.623   0.811   0.934  1.00  0.00           C  
HETATM   27  N2  UNL     1      -1.111   2.231  -0.830  1.00  0.00           N  
HETATM   28  C20 UNL     1      -2.278   2.779  -0.438  1.00  0.00           C  
HETATM   29  C21 UNL     1      -2.354   4.081   0.211  1.00  0.00           C  
HETATM   30  N3  UNL     1      -3.536   4.595   0.588  1.00  0.00           N  
HETATM   31  C22 UNL     1      -3.649   5.806   1.200  1.00  0.00           C  
HETATM   32  C23 UNL     1      -2.514   6.548   1.452  1.00  0.00           C  
HETATM   33  C24 UNL     1      -1.300   6.019   1.065  1.00  0.00           C  
HETATM   34  N4  UNL     1      -1.241   4.814   0.460  1.00  0.00           N  
HETATM   35  N5  UNL     1      -3.399   2.081  -0.664  1.00  0.00           N  
HETATM   36  C25 UNL     1      -3.464   0.874  -1.250  1.00  0.00           C  
HETATM   37  O6  UNL     1      -4.638   0.176  -1.471  1.00  0.00           O  
HETATM   38  C26 UNL     1      -5.856   0.743  -1.065  1.00  0.00           C  
HETATM   39  C27 UNL     1      -5.970   1.007   0.405  1.00  0.00           C  
HETATM   40  O7  UNL     1      -7.222   1.573   0.724  1.00  0.00           O  
HETATM   41  H1  UNL     1      -3.058  -4.651  -4.844  1.00  0.00           H  
HETATM   42  H2  UNL     1      -1.733  -3.816  -5.727  1.00  0.00           H  
HETATM   43  H3  UNL     1      -1.336  -4.851  -4.316  1.00  0.00           H  
HETATM   44  H4  UNL     1      -2.086  -5.377  -2.514  1.00  0.00           H  
HETATM   45  H5  UNL     1      -2.106  -5.659  -0.106  1.00  0.00           H  
HETATM   46  H6  UNL     1      -2.171  -3.682   1.348  1.00  0.00           H  
HETATM   47  H7  UNL     1      -2.216  -1.437   0.340  1.00  0.00           H  
HETATM   48  H8  UNL     1       0.203  -0.474  -2.311  1.00  0.00           H  
HETATM   49  H9  UNL     1       3.784  -0.390  -1.955  1.00  0.00           H  
HETATM   50  H10 UNL     1       5.351  -1.468  -0.472  1.00  0.00           H  
HETATM   51  H11 UNL     1       6.172  -2.864   0.858  1.00  0.00           H  
HETATM   52  H12 UNL     1       7.413  -2.316   1.990  1.00  0.00           H  
HETATM   53  H13 UNL     1       7.013  -1.217   0.672  1.00  0.00           H  
HETATM   54  H14 UNL     1       4.165  -3.001   2.543  1.00  0.00           H  
HETATM   55  H15 UNL     1       5.598  -2.836   3.668  1.00  0.00           H  
HETATM   56  H16 UNL     1       4.194  -1.766   3.831  1.00  0.00           H  
HETATM   57  H17 UNL     1       6.968  -0.868   3.711  1.00  0.00           H  
HETATM   58  H18 UNL     1       6.882   0.298   2.377  1.00  0.00           H  
HETATM   59  H19 UNL     1       5.816   1.339   4.049  1.00  0.00           H  
HETATM   60  H20 UNL     1       3.405   0.383   2.843  1.00  0.00           H  
HETATM   61  H21 UNL     1       1.846   1.455   1.317  1.00  0.00           H  
HETATM   62  H22 UNL     1      -4.598   6.229   1.503  1.00  0.00           H  
HETATM   63  H23 UNL     1      -2.567   7.510   1.936  1.00  0.00           H  
HETATM   64  H24 UNL     1      -0.415   6.621   1.272  1.00  0.00           H  
HETATM   65  H25 UNL     1      -5.922   1.763  -1.561  1.00  0.00           H  
HETATM   66  H26 UNL     1      -6.693   0.121  -1.446  1.00  0.00           H  
HETATM   67  H27 UNL     1      -5.993   0.001   0.917  1.00  0.00           H  
HETATM   68  H28 UNL     1      -5.138   1.574   0.828  1.00  0.00           H  
HETATM   69  H29 UNL     1      -7.213   2.550   0.616  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   44
CONECT    5    6    6   45
CONECT    6    7   46
CONECT    7    8    8   47
CONECT    8    9
CONECT    9   10
CONECT   10   11   36   36
CONECT   11   12   27   27
CONECT   12   13   48
CONECT   13   14   14   15   15
CONECT   13   16
CONECT   16   17   17   26
CONECT   17   18   49
CONECT   18   19   19   50
CONECT   19   20   25
CONECT   20   21   22   23
CONECT   21   51   52   53
CONECT   22   54   55   56
CONECT   23   24   57   58
CONECT   24   59
CONECT   25   26   26   60
CONECT   26   61
CONECT   27   28
CONECT   28   29   35   35
CONECT   29   30   30   34
CONECT   30   31
CONECT   31   32   32   62
CONECT   32   33   63
CONECT   33   34   34   64
CONECT   35   36
CONECT   36   37
CONECT   37   38
CONECT   38   39   65   66
CONECT   39   40   67   68
CONECT   40   69
END

HMDB0253252
     RDKit          3D
Hydroxy Bosentan
 69 72  0  0  0  0  0  0  0  0999 V2000
   -2.0915   -4.1513   -4.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294   -3.0309   -3.8682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403   -3.2422   -2.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156   -4.4868   -1.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1258   -4.6711   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618   -3.5622    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1872   -2.2897   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774   -2.1206   -1.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   -0.8897   -2.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252    0.3351   -1.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523    1.0238   -1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776    0.4499   -1.8546 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    1.3467   -1.5828 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.2893    1.4964   -2.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744    2.7582   -1.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    0.6266   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931   -0.2124   -0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5807   -0.8220   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182   -0.6334    1.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5076   -1.3011    2.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5749   -1.9785    1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8060   -2.2918    3.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2434   -0.3048    3.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610    0.4478    3.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233    0.1928    1.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.8109    0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1113    2.2310   -0.8299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    2.7788   -0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3537    4.0812    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5364    4.5953    0.5879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488    5.8058    1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138    6.5481    1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    6.0188    1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415    4.8138    0.4602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3990    2.0807   -0.6635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4642    0.8745   -1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6377    0.1756   -1.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8565    0.7429   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9704    1.0072    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2216    1.5730    0.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583   -4.6506   -4.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332   -3.8157   -5.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359   -4.8507   -4.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860   -5.3772   -2.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057   -5.6594   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709   -3.6816    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163   -1.4368    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034   -0.4744   -2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -0.3895   -1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511   -1.4678   -0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1724   -2.8638    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4133   -2.3164    1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0135   -1.2174    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1649   -3.0009    2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977   -2.8364    3.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940   -1.7659    3.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9684   -0.8677    3.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8818    0.2981    2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8161    1.3390    4.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4050    0.3829    2.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460    1.4553    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5978    6.2293    1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5670    7.5103    1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4154    6.6210    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9222    1.7628   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6929    0.1213   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9929    0.0012    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1380    1.5743    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2131    2.5500    0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 19 25  1  0
 25 26  2  0
 11 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 28 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  8  3  1  0
 36 10  2  0
 26 16  1  0
 34 29  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
 12 48  1  0
 17 49  1  0
 18 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 31 62  1  0
 32 63  1  0
 33 64  1  0
 38 65  1  0
 38 66  1  0
 39 67  1  0
 39 68  1  0
 40 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(2-Hydroxy-1,1-dimethyl-ethyl)-N-(6-(2-hydroxy-ethoxy)-5-(2-methoxy-phenoxy)-2-purin-6-yl-pyrimidin-6-yl)-benzenesulfonamide	MeSH
4-(1-Hydroxy-2-methylpropan-2-yl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-[2,2'-bipyrimidine]-4-yl]benzene-1-sulphonamide	Generator

Chemical Formula

C₂₇H₂₉N₅O₇S

Average Molecular Weight

567.613

Monoisotopic Molecular Weight

567.178768997

IUPAC Name

4-(1-hydroxy-2-methylpropan-2-yl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzene-1-sulfonamide

Traditional Name

4-(1-hydroxy-2-methylpropan-2-yl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzenesulfonamide

CAS Registry Number

Not Available

SMILES

COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)CO)N=C(N=C1OCCO)C1=NC=CC=N1

InChI Identifier

InChI=1S/C27H29N5O7S/c1-27(2,17-34)18-9-11-19(12-10-18)40(35,36)32-23-22(39-21-8-5-4-7-20(21)37-3)26(38-16-15-33)31-25(30-23)24-28-13-6-14-29-24/h4-14,33-34H,15-17H2,1-3H3,(H,30,31,32)

InChI Key

FAJQMBCLPZWTQJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bipyrimidines and oligopyrimidines. These are organic compounds containing two or more pyrimidine rings directly linked to each other. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Bipyrimidines and oligopyrimidines

Alternative Parents

Substituents

Bipyrimidine
Diaryl ether
Benzenesulfonamide
Benzenesulfonyl group
Phenylpropane
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Imidolactam
Benzenoid
Organosulfonic acid amide
Heteroaromatic compound
Aminosulfonyl compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Azacycle
Ether
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Primary alcohol
Organic oxygen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.87	ALOGPS
logP	3.68	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	5.78	ChemAxon
pKa (Strongest Basic)	-0.43	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	165.88 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	168.43 m³·mol⁻¹	ChemAxon
Polarizability	58.62 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	215.673	30932474
DeepCCS	[M-H]-	213.278	30932474
DeepCCS	[M-2H]-	246.162	30932474
DeepCCS	[M+Na]+	221.586	30932474
AllCCS	[M+H]+	229.3	32859911
AllCCS	[M+H-H2O]+	227.8	32859911
AllCCS	[M+NH4]+	230.7	32859911
AllCCS	[M+Na]+	231.1	32859911
AllCCS	[M-H]-	222.1	32859911
AllCCS	[M+Na-2H]-	223.4	32859911
AllCCS	[M+HCOO]-	224.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroxy Bosentan	COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)CO)N=C(N=C1OCCO)C1=NC=CC=N1	5867.9	Standard polar	33892256
Hydroxy Bosentan	COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)CO)N=C(N=C1OCCO)C1=NC=CC=N1	4392.3	Standard non polar	33892256
Hydroxy Bosentan	COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)CO)N=C(N=C1OCCO)C1=NC=CC=N1	4578.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroxy Bosentan,3TMS,isomer #1	COC1=CC=CC=C1OC1=C(OCCO[Si](C)(C)C)N=C(C2=NC=CC=N2)N=C1N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C(C)(C)CO[Si](C)(C)C)C=C1	4336.6	Semi standard non polar	33892256
Hydroxy Bosentan,3TMS,isomer #1	COC1=CC=CC=C1OC1=C(OCCO[Si](C)(C)C)N=C(C2=NC=CC=N2)N=C1N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C(C)(C)CO[Si](C)(C)C)C=C1	4274.6	Standard non polar	33892256
Hydroxy Bosentan,3TMS,isomer #1	COC1=CC=CC=C1OC1=C(OCCO[Si](C)(C)C)N=C(C2=NC=CC=N2)N=C1N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C(C)(C)CO[Si](C)(C)C)C=C1	5827.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy Bosentan GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy Bosentan GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy Bosentan GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy Bosentan GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy Bosentan GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy Bosentan GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy Bosentan GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy Bosentan GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy Bosentan GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy Bosentan GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy Bosentan GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy Bosentan GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxy Bosentan 10V, Positive-QTOF	splash10-0gb9-0000090000-cefea8bf380675cce08f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxy Bosentan 20V, Positive-QTOF	splash10-0aor-0100190000-abe5545da5d260b7bcfd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxy Bosentan 40V, Positive-QTOF	splash10-0rki-2800940000-ed6c3bf012cbd12c17c7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxy Bosentan 10V, Negative-QTOF	splash10-014i-0000190000-69e2d773734780e0a5ca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxy Bosentan 20V, Negative-QTOF	splash10-00dl-0000390000-75321c4b25a32738cce9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxy Bosentan 40V, Negative-QTOF	splash10-06r7-0023980000-de42990c39dc889aa9af	2021-10-12	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

6426755

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 Hydroxy Bosentan (HMDB0253252)

MOL for HMDB0253252 (Hydroxy Bosentan)

3D MOL for HMDB0253252 (Hydroxy Bosentan)

3D SDF for HMDB0253252 (Hydroxy Bosentan)

3D-SDF for HMDB0253252 (Hydroxy Bosentan)

PDB for HMDB0253252 (Hydroxy Bosentan)

3D PDB for HMDB0253252 (Hydroxy Bosentan)

SMILES for HMDB0253252 (Hydroxy Bosentan)

INCHI for HMDB0253252 (Hydroxy Bosentan)

Structure for HMDB0253252 (Hydroxy Bosentan)

3D Structure for HMDB0253252 (Hydroxy Bosentan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra