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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:05:52 UTC

Update Date

2021-09-14 15:45:34 UTC

HMDB ID

HMDB0060896

Secondary Accession Numbers

HMDB60896

Metabolite Identification

Common Name

N-Desmethylritonavir

Description

N-Desmethylritonavir is a metabolite of ritonavir. Ritonavir, with trade name Norvir, is an antiretroviral drug from the protease inhibitor class used to treat HIV infection and AIDS. Ritonavir is frequently prescribed with HAART, not for its antiviral action, but as it inhibits the same host enzyme that metabolizes other protease inhibitors. This inhibition leads to higher plasma concentrations of these latter drugs, allowing the clinician to lower their dose and frequency and improving their clinical efficacy. (Wikipedia)

Structure

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


  Mrv0541 07091309052D          

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M  END

HMDB0060896
     RDKit          3D
N-Desmethylritonavir
 95 98  0  0  0  0  0  0  0  0999 V2000
    8.3758   -0.4529   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9180    0.9253   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 07091309052D          

 49 52  0  0  0  0            999 V2000
    5.1118   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9913    6.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3627   -0.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 23  1  1  0  0  0  0
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 40 28  1  0  0  0  0
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 41 36  2  0  0  0  0
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 42 35  1  0  0  0  0
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 33 44  1  4  0  0  0
 45 35  1  0  0  0  0
 36 46  1  4  0  0  0
 47 20  1  0  0  0  0
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 49 22  1  0  0  0  0
 49 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060896

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)[C@H](NC(O)=NCC1=CSC(=N1)C(C)C)C(O)=N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)N=C(O)OCC1=CN=CS1)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H46N6O5S2/c1-23(2)32(42-35(45)38-18-28-21-48-34(40-28)24(3)4)33(44)39-27(15-25-11-7-5-8-12-25)17-31(43)30(16-26-13-9-6-10-14-26)41-36(46)47-20-29-19-37-22-49-29/h5-14,19,21-24,27,30-32,43H,15-18,20H2,1-4H3,(H,39,44)(H,41,46)(H2,38,42,45)/t27-,30-,31-,32-/m0/s1

> <INCHI_KEY>
SQANVQYLDPEULW-QJANCWQKSA-N

> <FORMULA>
C36H46N6O5S2

> <MOLECULAR_WEIGHT>
706.918

> <EXACT_MASS>
706.297109992

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
76.1052157327955

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2S,4S,5S)-4-hydroxy-5-{[hydroxy(1,3-thiazol-5-ylmethoxy)methylidene]amino}-1,6-diphenylhexan-2-yl]-3-methyl-2-[({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-C-hydroxycarbonimidoyl)amino]butanimidic acid

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
7.173784678550133

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
7.7093945968435404

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.05414065293107

> <JCHEM_PKA_STRONGEST_BASIC>
4.940736026194555

> <JCHEM_POLAR_SURFACE_AREA>
165.04

> <JCHEM_REFRACTIVITY>
191.5297

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(2S,4S,5S)-4-hydroxy-5-{[hydroxy(1,3-thiazol-5-ylmethoxy)methylidene]amino}-1,6-diphenylhexan-2-yl]-2-({[(2-isopropyl-1,3-thiazol-4-yl)methyl]-C-hydroxycarbonimidoyl}amino)-3-methylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060896
     RDKit          3D
N-Desmethylritonavir
 95 98  0  0  0  0  0  0  0  0999 V2000
    8.3758   -0.4529   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9180    0.9253   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6398    1.4619    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7588    1.8481   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6942    2.0860    0.1655 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7916    2.9163   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5453    3.2311    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995    2.3583    1.6791 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    1.1477    1.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649    0.5149    2.9518 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    0.4405    0.5682 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444    0.4961   -0.0358 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3461   -0.0048    0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627    0.5732    2.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -0.8018    0.7797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820   -1.6754    0.0582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1562   -3.1590    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051   -3.9611   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2505   -4.3946   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052   -5.1219   -1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183   -5.4123   -2.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -4.9657   -2.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4975   -4.2508   -1.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7541   -1.2133    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450   -1.0469    1.3742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3835   -2.1222    2.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7574   -0.4255    1.1908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7057   -1.4675    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0552   -0.9038    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4070   -0.4267   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6507    0.0966   -0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5945    0.1629    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2199   -0.3181    1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9867   -0.8453    1.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686    0.6742    0.3021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361    1.7212    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591    1.9268    1.9208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994    2.7248   -0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8117    3.2288   -1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8762    3.8400   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2179    3.5635   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9298    4.2511    0.6932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3713    5.1945    1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378    5.1181    0.9411 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779   -0.1728   -1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8085   -1.6329   -1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644    0.4841   -2.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9801    3.5290   -1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4796    2.8477   -1.9398 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3429   -0.5541   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3030   -0.7705    0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0029   -1.1785   -0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5716    0.9627   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7348    1.4620    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3833    2.5028    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5351    0.7735    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    4.2696    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714    3.2993   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757    0.7570    3.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3853   -0.1626    0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765    1.5787   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -0.0405    3.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126   -1.5859   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770   -3.4576    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201   -3.4583    1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949   -4.2150    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9989   -5.4796   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133   -5.9835   -3.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901   -5.2104   -3.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   -3.9188   -2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022   -1.9208   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317   -0.2400   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755   -0.2535    1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258   -2.0844    2.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0633   -0.1271    2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7169   -2.3163    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4172   -1.9419   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6783   -0.4688   -1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8890    0.4638   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5686    0.5814   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9498   -0.2770    2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7027   -1.2134    2.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167    2.4561    2.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2961    2.4129   -1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799    4.0233   -1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6695    2.7654   -0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8617    5.8536    2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504   -0.0374   -1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224   -1.9843   -0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332   -1.8029   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -2.2395   -1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8254   -0.2639   -2.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828    1.3079   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3233    4.2609   -1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  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
 27 35  1  0
 35 36  2  3
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 12 45  1  0
 45 46  1  0
 45 47  1  0
  6 48  2  0
 48 49  1  0
 49  4  1  0
 23 18  1  0
 34 29  1  0
 44 40  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  3 56  1  0
  7 57  1  0
  7 58  1  0
 10 59  1  0
 11 60  1  0
 12 61  1  6
 14 62  1  0
 16 63  1  6
 17 64  1  0
 17 65  1  0
 19 66  1  0
 20 67  1  0
 21 68  1  0
 22 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  1
 26 74  1  0
 27 75  1  1
 28 76  1  0
 28 77  1  0
 30 78  1  0
 31 79  1  0
 32 80  1  0
 33 81  1  0
 34 82  1  0
 37 83  1  0
 39 84  1  0
 39 85  1  0
 41 86  1  0
 43 87  1  0
 45 88  1  0
 46 89  1  0
 46 90  1  0
 46 91  1  0
 47 92  1  0
 47 93  1  0
 47 94  1  0
 48 95  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0       9.542  -0.715   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.232  -2.048   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.950  -1.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.383   1.158   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.612   5.954   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.242   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.382   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.382   7.287   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.472   5.954   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.472   3.286   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.922   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.922   7.287   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.932   5.954   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.932   3.286   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.232   5.954   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.622   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.542   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.612  -2.048   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.306  12.695   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.162   9.955   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.167  -3.294   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.784  12.956   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -0.715   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.544  -0.373   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.692   5.954   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.162   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.072  -2.048   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.932  11.288   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.852   5.954   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.312   5.954   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.232   0.619   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002   1.953   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.298  -1.278   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.922  -0.715   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.852   8.621   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      15.450  13.726   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       3.382  -0.715   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       7.232   3.286   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0       0.167  -0.802   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      12.622   7.287   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0       5.692   0.619   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0       9.542   7.287   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.542   1.953   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       5.692  -2.048   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.312   8.621   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      12.622   9.955   0.000  0.00  0.00           O+0
HETATM   48  S   UNK     0      -1.298  -2.818   0.000  0.00  0.00           S+0
HETATM   49  S   UNK     0      16.464  11.449   0.000  0.00  0.00           S+0
CONECT    1   23                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   24                                                            
CONECT    5    7    8                                                       
CONECT    6    9   10                                                       
CONECT    7    5   11                                                       
CONECT    8    5   12                                                       
CONECT    9    6   13                                                       
CONECT   10    6   14                                                       
CONECT   11    7   25                                                       
CONECT   12    8   25                                                       
CONECT   13    9   26                                                       
CONECT   14   10   26                                                       
CONECT   15   25   27                                                       
CONECT   16   26   30                                                       
CONECT   17   27   31                                                       
CONECT   18   28   38                                                       
CONECT   19   29   37                                                       
CONECT   20   29   47                                                       
CONECT   21   28   48                                                       
CONECT   22   37   49                                                       
CONECT   23    1    2   32                                                  
CONECT   24    3    4   34                                                  
CONECT   25   11   12   15                                                  
CONECT   26   13   14   16                                                  
CONECT   27   15   17   39                                                  
CONECT   28   18   21   40                                                  
CONECT   29   19   20   49                                                  
CONECT   30   16   31   41                                                  
CONECT   31   17   30   43                                                  
CONECT   32   23   33   42                                                  
CONECT   33   32   39   44                                                  
CONECT   34   24   40   48                                                  
CONECT   35   38   42   45                                                  
CONECT   36   41   46   47                                                  
CONECT   37   19   22                                                       
CONECT   38   18   35                                                       
CONECT   39   27   33                                                       
CONECT   40   28   34                                                       
CONECT   41   30   36                                                       
CONECT   42   32   35                                                       
CONECT   43   31                                                            
CONECT   44   33                                                            
CONECT   45   35                                                            
CONECT   46   36                                                            
CONECT   47   20   36                                                       
CONECT   48   21   34                                                       
CONECT   49   22   29                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

COMPND    HMDB0060896
HETATM    1  C1  UNL     1       8.376  -0.453  -0.125  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.918   0.925  -0.300  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.640   1.462   0.916  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.759   1.848  -0.587  1.00  0.00           C  
HETATM    5  N1  UNL     1       6.694   2.086   0.166  1.00  0.00           N  
HETATM    6  C5  UNL     1       5.792   2.916  -0.236  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.545   3.231   0.571  1.00  0.00           C  
HETATM    8  N2  UNL     1       4.400   2.358   1.679  1.00  0.00           N  
HETATM    9  C7  UNL     1       4.019   1.148   1.719  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.965   0.515   2.952  1.00  0.00           O  
HETATM   11  N3  UNL     1       3.659   0.440   0.568  1.00  0.00           N  
HETATM   12  C8  UNL     1       2.344   0.496  -0.036  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.346  -0.005   0.916  1.00  0.00           C  
HETATM   14  O2  UNL     1       1.463   0.573   2.255  1.00  0.00           O  
HETATM   15  N4  UNL     1       0.455  -0.802   0.780  1.00  0.00           N  
HETATM   16  C10 UNL     1      -0.282  -1.675   0.058  1.00  0.00           C  
HETATM   17  C11 UNL     1      -0.156  -3.159   0.303  1.00  0.00           C  
HETATM   18  C12 UNL     1      -1.005  -3.961  -0.620  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.250  -4.395  -0.268  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.005  -5.122  -1.169  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.518  -5.412  -2.412  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.259  -4.966  -2.747  1.00  0.00           C  
HETATM   23  C17 UNL     1      -0.497  -4.251  -1.881  1.00  0.00           C  
HETATM   24  C18 UNL     1      -1.754  -1.213   0.021  1.00  0.00           C  
HETATM   25  C19 UNL     1      -2.345  -1.047   1.374  1.00  0.00           C  
HETATM   26  O3  UNL     1      -2.384  -2.122   2.201  1.00  0.00           O  
HETATM   27  C20 UNL     1      -3.757  -0.425   1.191  1.00  0.00           C  
HETATM   28  C21 UNL     1      -4.706  -1.468   0.722  1.00  0.00           C  
HETATM   29  C22 UNL     1      -6.055  -0.904   0.538  1.00  0.00           C  
HETATM   30  C23 UNL     1      -6.407  -0.427  -0.715  1.00  0.00           C  
HETATM   31  C24 UNL     1      -7.651   0.097  -0.961  1.00  0.00           C  
HETATM   32  C25 UNL     1      -8.595   0.163   0.044  1.00  0.00           C  
HETATM   33  C26 UNL     1      -8.220  -0.318   1.282  1.00  0.00           C  
HETATM   34  C27 UNL     1      -6.987  -0.845   1.554  1.00  0.00           C  
HETATM   35  N5  UNL     1      -3.569   0.674   0.302  1.00  0.00           N  
HETATM   36  C28 UNL     1      -2.936   1.721   0.650  1.00  0.00           C  
HETATM   37  O4  UNL     1      -2.359   1.927   1.921  1.00  0.00           O  
HETATM   38  O5  UNL     1      -2.799   2.725  -0.275  1.00  0.00           O  
HETATM   39  C29 UNL     1      -3.812   3.229  -1.066  1.00  0.00           C  
HETATM   40  C30 UNL     1      -4.876   3.840  -0.220  1.00  0.00           C  
HETATM   41  C31 UNL     1      -6.218   3.563  -0.134  1.00  0.00           C  
HETATM   42  N6  UNL     1      -6.930   4.251   0.693  1.00  0.00           N  
HETATM   43  C32 UNL     1      -6.371   5.194   1.433  1.00  0.00           C  
HETATM   44  S1  UNL     1      -4.738   5.118   0.941  1.00  0.00           S  
HETATM   45  C33 UNL     1       2.378  -0.173  -1.377  1.00  0.00           C  
HETATM   46  C34 UNL     1       2.809  -1.633  -1.262  1.00  0.00           C  
HETATM   47  C35 UNL     1       3.464   0.484  -2.246  1.00  0.00           C  
HETATM   48  C36 UNL     1       5.980   3.529  -1.452  1.00  0.00           C  
HETATM   49  S2  UNL     1       7.480   2.848  -1.940  1.00  0.00           S  
HETATM   50  H1  UNL     1       7.343  -0.554  -0.528  1.00  0.00           H  
HETATM   51  H2  UNL     1       8.303  -0.771   0.946  1.00  0.00           H  
HETATM   52  H3  UNL     1       9.003  -1.178  -0.705  1.00  0.00           H  
HETATM   53  H4  UNL     1       9.572   0.963  -1.200  1.00  0.00           H  
HETATM   54  H5  UNL     1      10.735   1.462   0.662  1.00  0.00           H  
HETATM   55  H6  UNL     1       9.383   2.503   1.153  1.00  0.00           H  
HETATM   56  H7  UNL     1       9.535   0.773   1.777  1.00  0.00           H  
HETATM   57  H8  UNL     1       4.650   4.270   0.991  1.00  0.00           H  
HETATM   58  H9  UNL     1       3.671   3.299  -0.103  1.00  0.00           H  
HETATM   59  H10 UNL     1       4.576   0.757   3.721  1.00  0.00           H  
HETATM   60  H11 UNL     1       4.385  -0.163   0.125  1.00  0.00           H  
HETATM   61  H12 UNL     1       2.076   1.579  -0.264  1.00  0.00           H  
HETATM   62  H13 UNL     1       1.281  -0.041   3.052  1.00  0.00           H  
HETATM   63  H14 UNL     1      -0.013  -1.586  -1.054  1.00  0.00           H  
HETATM   64  H15 UNL     1       0.877  -3.458   0.120  1.00  0.00           H  
HETATM   65  H16 UNL     1      -0.420  -3.458   1.324  1.00  0.00           H  
HETATM   66  H17 UNL     1      -2.695  -4.215   0.693  1.00  0.00           H  
HETATM   67  H18 UNL     1      -3.999  -5.480  -0.919  1.00  0.00           H  
HETATM   68  H19 UNL     1      -3.113  -5.983  -3.119  1.00  0.00           H  
HETATM   69  H20 UNL     1      -0.890  -5.210  -3.742  1.00  0.00           H  
HETATM   70  H21 UNL     1       0.470  -3.919  -2.160  1.00  0.00           H  
HETATM   71  H22 UNL     1      -2.302  -1.921  -0.631  1.00  0.00           H  
HETATM   72  H23 UNL     1      -1.732  -0.240  -0.512  1.00  0.00           H  
HETATM   73  H24 UNL     1      -1.776  -0.253   1.924  1.00  0.00           H  
HETATM   74  H25 UNL     1      -1.726  -2.084   2.959  1.00  0.00           H  
HETATM   75  H26 UNL     1      -4.063  -0.127   2.218  1.00  0.00           H  
HETATM   76  H27 UNL     1      -4.717  -2.316   1.455  1.00  0.00           H  
HETATM   77  H28 UNL     1      -4.417  -1.942  -0.240  1.00  0.00           H  
HETATM   78  H29 UNL     1      -5.678  -0.469  -1.531  1.00  0.00           H  
HETATM   79  H30 UNL     1      -7.889   0.464  -1.969  1.00  0.00           H  
HETATM   80  H31 UNL     1      -9.569   0.581  -0.172  1.00  0.00           H  
HETATM   81  H32 UNL     1      -8.950  -0.277   2.093  1.00  0.00           H  
HETATM   82  H33 UNL     1      -6.703  -1.213   2.509  1.00  0.00           H  
HETATM   83  H34 UNL     1      -1.517   2.456   2.050  1.00  0.00           H  
HETATM   84  H35 UNL     1      -4.296   2.413  -1.639  1.00  0.00           H  
HETATM   85  H36 UNL     1      -3.480   4.023  -1.765  1.00  0.00           H  
HETATM   86  H37 UNL     1      -6.670   2.765  -0.771  1.00  0.00           H  
HETATM   87  H38 UNL     1      -6.862   5.854   2.177  1.00  0.00           H  
HETATM   88  H39 UNL     1       1.450  -0.037  -1.946  1.00  0.00           H  
HETATM   89  H40 UNL     1       2.722  -1.984  -0.209  1.00  0.00           H  
HETATM   90  H41 UNL     1       3.833  -1.803  -1.666  1.00  0.00           H  
HETATM   91  H42 UNL     1       2.134  -2.240  -1.885  1.00  0.00           H  
HETATM   92  H43 UNL     1       4.299   0.868  -1.623  1.00  0.00           H  
HETATM   93  H44 UNL     1       3.825  -0.264  -2.981  1.00  0.00           H  
HETATM   94  H45 UNL     1       2.983   1.308  -2.788  1.00  0.00           H  
HETATM   95  H46 UNL     1       5.323   4.261  -1.954  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3    4   53
CONECT    3   54   55   56
CONECT    4    5    5   49
CONECT    5    6
CONECT    6    7   48   48
CONECT    7    8   57   58
CONECT    8    9    9
CONECT    9   10   11
CONECT   10   59
CONECT   11   12   60
CONECT   12   13   45   61
CONECT   13   14   15   15
CONECT   14   62
CONECT   15   16
CONECT   16   17   24   63
CONECT   17   18   64   65
CONECT   18   19   19   23
CONECT   19   20   66
CONECT   20   21   21   67
CONECT   21   22   68
CONECT   22   23   23   69
CONECT   23   70
CONECT   24   25   71   72
CONECT   25   26   27   73
CONECT   26   74
CONECT   27   28   35   75
CONECT   28   29   76   77
CONECT   29   30   30   34
CONECT   30   31   78
CONECT   31   32   32   79
CONECT   32   33   80
CONECT   33   34   34   81
CONECT   34   82
CONECT   35   36   36
CONECT   36   37   38
CONECT   37   83
CONECT   38   39
CONECT   39   40   84   85
CONECT   40   41   41   44
CONECT   41   42   86
CONECT   42   43   43
CONECT   43   44   87
CONECT   45   46   47   88
CONECT   46   89   90   91
CONECT   47   92   93   94
CONECT   48   49   95
END

HMDB0060896
     RDKit          3D
N-Desmethylritonavir
 95 98  0  0  0  0  0  0  0  0999 V2000
    8.3758   -0.4529   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9180    0.9253   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6398    1.4619    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7588    1.8481   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6942    2.0860    0.1655 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7916    2.9163   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5453    3.2311    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995    2.3583    1.6791 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    1.1477    1.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649    0.5149    2.9518 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    0.4405    0.5682 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444    0.4961   -0.0358 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3461   -0.0048    0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627    0.5732    2.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -0.8018    0.7797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820   -1.6754    0.0582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1562   -3.1590    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051   -3.9611   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2505   -4.3946   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052   -5.1219   -1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183   -5.4123   -2.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -4.9657   -2.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4975   -4.2508   -1.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7541   -1.2133    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450   -1.0469    1.3742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3835   -2.1222    2.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7574   -0.4255    1.1908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7057   -1.4675    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0552   -0.9038    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4070   -0.4267   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6507    0.0966   -0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5945    0.1629    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2199   -0.3181    1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9361    1.7212    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591    1.9268    1.9208 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8117    3.2288   -1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8762    3.8400   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2179    3.5635   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9298    4.2511    0.6932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3713    5.1945    1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378    5.1181    0.9411 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779   -0.1728   -1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8085   -1.6329   -1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644    0.4841   -2.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9801    3.5290   -1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4796    2.8477   -1.9398 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3429   -0.5541   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3030   -0.7705    0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0029   -1.1785   -0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5716    0.9627   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7348    1.4620    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2815   -0.0405    3.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126   -1.5859   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770   -3.4576    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201   -3.4583    1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949   -4.2150    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4704   -3.9188   -2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022   -1.9208   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317   -0.2400   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755   -0.2535    1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258   -2.0844    2.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0633   -0.1271    2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7169   -2.3163    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4172   -1.9419   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6783   -0.4688   -1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8890    0.4638   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5686    0.5814   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9498   -0.2770    2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7027   -1.2134    2.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167    2.4561    2.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2961    2.4129   -1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799    4.0233   -1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6695    2.7654   -0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8617    5.8536    2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504   -0.0374   -1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224   -1.9843   -0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332   -1.8029   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -2.2395   -1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990    0.8683   -1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254   -0.2639   -2.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828    1.3079   -2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3233    4.2609   -1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₆H₄₆N₆O₅S₂

Average Molecular Weight

706.918

Monoisotopic Molecular Weight

706.297109992

IUPAC Name

(2S)-N-[(2S,4S,5S)-4-hydroxy-5-{[hydroxy(1,3-thiazol-5-ylmethoxy)methylidene]amino}-1,6-diphenylhexan-2-yl]-3-methyl-2-[({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-C-hydroxycarbonimidoyl)amino]butanimidic acid

Traditional Name

(2S)-N-[(2S,4S,5S)-4-hydroxy-5-{[hydroxy(1,3-thiazol-5-ylmethoxy)methylidene]amino}-1,6-diphenylhexan-2-yl]-2-({[(2-isopropyl-1,3-thiazol-4-yl)methyl]-C-hydroxycarbonimidoyl}amino)-3-methylbutanimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@H](NC(O)=NCC1=CSC(=N1)C(C)C)C(O)=N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)N=C(O)OCC1=CN=CS1)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C36H46N6O5S2/c1-23(2)32(42-35(45)38-18-28-21-48-34(40-28)24(3)4)33(44)39-27(15-25-11-7-5-8-12-25)17-31(43)30(16-26-13-9-6-10-14-26)41-36(46)47-20-29-19-37-22-49-29/h5-14,19,21-24,27,30-32,43H,15-18,20H2,1-4H3,(H,39,44)(H,41,46)(H2,38,42,45)/t27-,30-,31-,32-/m0/s1

InChI Key

SQANVQYLDPEULW-QJANCWQKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids and derivatives. N-carbamoyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an carbamoyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-carbamoyl-alpha amino acids and derivatives

Alternative Parents

Substituents

Valine or derivatives
N-carbamoyl-alpha-amino acid or derivatives
Alpha-amino acid amide
Amphetamine or derivatives
2,4-disubstituted 1,3-thiazole
Monocyclic benzene moiety
Fatty amide
Fatty acyl
N-acyl-amine
Benzenoid
Azole
Heteroaromatic compound
Carbamic acid ester
Thiazole
Carboxamide group
Urea
Carbonic acid derivative
Secondary alcohol
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Alcohol
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060896)
Liver (HMDB: HMDB0060896)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060896)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060896)

Cellular substructure

Cytoplasm (HMDB: HMDB0060896)
Membrane (HMDB: HMDB0060896)

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
Water Solubility	0.0031 g/L	ALOGPS
logP	4.49	ALOGPS
logP	7.17	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	6.05	ChemAxon
pKa (Strongest Basic)	4.94	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	165.04 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	191.53 m³·mol⁻¹	ChemAxon
Polarizability	76.11 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
DarkChem	[M+H]+	256.093	31661259
DarkChem	[M-H]-	241.673	31661259
DeepCCS	[M+H]+	250.242	30932474
DeepCCS	[M-H]-	248.417	30932474
DeepCCS	[M-2H]-	282.103	30932474
DeepCCS	[M+Na]+	255.877	30932474
AllCCS	[M+H]+	265.3	32859911
AllCCS	[M+H-H2O]+	264.6	32859911
AllCCS	[M+NH4]+	265.9	32859911
AllCCS	[M+Na]+	266.1	32859911
AllCCS	[M-H]-	245.9	32859911
AllCCS	[M+Na-2H]-	249.9	32859911
AllCCS	[M+HCOO]-	254.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Desmethylritonavir	CC(C)[C@H](NC(O)=NCC1=CSC(=N1)C(C)C)C(O)=N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)N=C(O)OCC1=CN=CS1)CC1=CC=CC=C1	5888.0	Standard polar	33892256
N-Desmethylritonavir	CC(C)[C@H](NC(O)=NCC1=CSC(=N1)C(C)C)C(O)=N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)N=C(O)OCC1=CN=CS1)CC1=CC=CC=C1	4489.2	Standard non polar	33892256
N-Desmethylritonavir	CC(C)[C@H](NC(O)=NCC1=CSC(=N1)C(C)C)C(O)=N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)N=C(O)OCC1=CN=CS1)CC1=CC=CC=C1	5186.3	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 - N-Desmethylritonavir GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fr5-9160504000-b28dc81ae7b4896552f6	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Desmethylritonavir GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Desmethylritonavir GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Desmethylritonavir GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Desmethylritonavir GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Desmethylritonavir GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Desmethylritonavir GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Desmethylritonavir GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Desmethylritonavir GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Desmethylritonavir GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Desmethylritonavir GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Desmethylritonavir GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Desmethylritonavir GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Desmethylritonavir GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Desmethylritonavir GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Desmethylritonavir GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Desmethylritonavir GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Desmethylritonavir GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Desmethylritonavir GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Desmethylritonavir GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Desmethylritonavir GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	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 - N-Desmethylritonavir 10V, Positive-QTOF	splash10-0a4i-1910222100-89732b17d8c790c3b99e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethylritonavir 20V, Positive-QTOF	splash10-0a4m-3910210000-4cb94eb79b22ac28e6a2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethylritonavir 40V, Positive-QTOF	splash10-0006-9710000000-aba73178dacb99ba8806	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethylritonavir 10V, Negative-QTOF	splash10-0k96-2800190100-a4b6562fbed1b5262c9d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethylritonavir 20V, Negative-QTOF	splash10-052f-3601291000-3db5fee86254594e5287	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethylritonavir 40V, Negative-QTOF	splash10-000i-9000000000-ac1d10b21725cf71361f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethylritonavir 10V, Positive-QTOF	splash10-0zfr-0290130400-bc369cf942af247c4e91	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethylritonavir 20V, Positive-QTOF	splash10-0a4l-1910101000-dbed975a4bddf824b3b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethylritonavir 40V, Positive-QTOF	splash10-004m-2900000000-6e180725ddb6583c6123	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethylritonavir 10V, Negative-QTOF	splash10-0ab9-0910431200-ddafc7ee5cd7a0cc8482	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethylritonavir 20V, Negative-QTOF	splash10-0udr-6902770100-17478184fb9aa0268fa8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethylritonavir 40V, Negative-QTOF	splash10-0pc3-9710120000-2cb961b9ff002971052d	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

44334979

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for N-Desmethylritonavir (HMDB0060896)

MOL for HMDB0060896 (N-Desmethylritonavir)

3D MOL for HMDB0060896 (N-Desmethylritonavir)

3D SDF for HMDB0060896 (N-Desmethylritonavir)

3D-SDF for HMDB0060896 (N-Desmethylritonavir)

PDB for HMDB0060896 (N-Desmethylritonavir)

3D PDB for HMDB0060896 (N-Desmethylritonavir)

SMILES for HMDB0060896 (N-Desmethylritonavir)

INCHI for HMDB0060896 (N-Desmethylritonavir)

Structure for HMDB0060896 (N-Desmethylritonavir)

3D Structure for HMDB0060896 (N-Desmethylritonavir)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra