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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:59:57 UTC

Update Date

2021-09-26 23:11:16 UTC

HMDB ID

HMDB0255965

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ombitasvir

Description

N-{4-[1-(4-tert-butylphenyl)-5-{4-[1-(2-{[hydroxy(methoxy)methylidene]amino}-3-methylbutanoyl)pyrrolidine-2-amido]phenyl}pyrrolidin-2-yl]phenyl}-1-(2-{[hydroxy(methoxy)methylidene]amino}-3-methylbutanoyl)pyrrolidine-2-carboxamide belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on N-{4-[1-(4-tert-butylphenyl)-5-{4-[1-(2-{[hydroxy(methoxy)methylidene]amino}-3-methylbutanoyl)pyrrolidine-2-amido]phenyl}pyrrolidin-2-yl]phenyl}-1-(2-{[hydroxy(methoxy)methylidene]amino}-3-methylbutanoyl)pyrrolidine-2-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ombitasvir is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ombitasvir 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


  Mrv1652309112118002D          

 65 70  0  0  0  0            999 V2000
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    4.3430   -5.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
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 12 13  2  0  0  0  0
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 15 20  1  0  0  0  0
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  4 61  1  0  0  0  0
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 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END

HMDB0255965
     RDKit          3D
Ombitasvir
132137  0  0  0  0  0  0  0  0999 V2000
  -13.0678   -1.5694    1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5828   -0.2700    1.9707 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8681    0.4528    0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6736   -0.0847   -0.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4379    1.7337    1.3716 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6741    2.6291    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3244    2.8394    1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2677    2.8707    2.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1869    2.9926    0.2383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1260    2.9142   -1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3827    4.1851   -1.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6373    4.5740   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8524    3.3683    0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8196    2.3664    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5982    2.7926    0.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9416    1.0565   -0.0554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7498    0.3077   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6197    0.2621    0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613   -0.3722   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3964   -0.9715   -1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377   -1.4992   -1.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2146    2.2759    2.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3904   -1.7103   -2.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839   -0.6529    1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3150   -0.5880    2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288   -1.5527    2.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2545   -2.0608   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0655   -2.1223   -0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
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 65132  1  0
M  END


  Mrv1652309112118002D          

 65 70  0  0  0  0            999 V2000
    2.1996   -3.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141   -4.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285   -3.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141   -5.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285   -5.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3430   -5.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285   -6.4639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611   -6.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -7.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0410   -7.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960   -6.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806   -6.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521   -5.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4783   -6.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6498   -6.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4345   -5.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1670   -6.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4996   -6.7111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4996  -10.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1232   -7.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3055   -7.2459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9186   -6.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7471   -5.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7032   -6.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9582   -7.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7832   -7.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0381   -6.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3707   -6.4639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6562   -5.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0852   -5.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7996   -5.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5141   -5.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7996   -3.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5141   -4.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7996   -3.1639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5141   -2.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996   -5.6389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4851   -4.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706   -5.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706   -6.4639    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 24 25  1  0  0  0  0
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 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
  4 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255965

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC1=CC=C(C=C1)C1CCC(N1C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(NC(=O)C2CCCN2C(=O)C(NC(=O)OC)C(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C50H67N7O8/c1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)

> <INCHI_KEY>
PIDFDZJZLOTZTM-UHFFFAOYSA-N

> <FORMULA>
C50H67N7O8

> <MOLECULAR_WEIGHT>
894.127

> <EXACT_MASS>
893.505112145

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
98.8163532976395

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl N-{1-[2-({4-[1-(4-tert-butylphenyl)-5-[4-(1-{2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidine-2-amido)phenyl]pyrrolidin-2-yl]phenyl}carbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
7.488872401999999

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.179090147853216

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.767570619559208

> <JCHEM_PKA_STRONGEST_BASIC>
2.1553015930084682

> <JCHEM_POLAR_SURFACE_AREA>
178.71999999999997

> <JCHEM_REFRACTIVITY>
250.7913000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl N-{1-[2-({4-[1-(4-tert-butylphenyl)-5-[4-(1-{2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidine-2-amido)phenyl]pyrrolidin-2-yl]phenyl}carbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255965
     RDKit          3D
Ombitasvir
132137  0  0  0  0  0  0  0  0999 V2000
  -13.0678   -1.5694    1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5828   -0.2700    1.9707 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       4.106  -7.446   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.440  -8.216   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.773  -7.446   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.440  -9.756   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.773 -10.526   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.107  -9.756   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       6.773 -12.066   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.527 -12.971   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.003 -14.436   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.543 -14.436   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.019 -12.971   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.484 -12.495   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.804 -10.989   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      10.628 -13.526   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      12.093 -13.050   0.000  0.00  0.00           C+0
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HETATM   17  C   UNK     0      13.878 -11.068   0.000  0.00  0.00           C+0
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HETATM   23  C   UNK     0      18.503 -10.158   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.978 -11.622   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      17.733 -12.527   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      17.733 -14.067   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.066 -14.837   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.066 -16.377   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.733 -17.147   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.399 -16.377   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.399 -14.837   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.733 -18.687   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.733 -20.227   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.193 -18.687   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.273 -18.687   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.443 -12.098   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.588 -11.068   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      23.052 -11.543   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.372 -13.050   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.228 -14.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.763 -13.604   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      24.837 -13.526   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      25.981 -12.495   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      25.661 -10.989   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      27.446 -12.971   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      27.922 -14.436   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      29.462 -14.436   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      29.938 -12.971   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      28.692 -12.066   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      28.692 -10.526   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      27.358  -9.756   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      30.026  -9.756   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      31.359 -10.526   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      31.359 -12.066   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      32.693  -9.756   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      30.026  -8.216   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      31.359  -7.446   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      32.693  -8.216   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      31.359  -5.906   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      32.693  -5.136   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0       4.106 -10.526   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0       2.772  -9.756   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       2.772  -8.216   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       1.439 -10.526   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       1.439 -12.066   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   61                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   36                                                  
CONECT   25   24   21   26                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   29   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   24   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   39   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   49                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   45   50                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   56                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   52   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59                                                            
CONECT   61    4   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  140    0
END

COMPND    HMDB0255965
HETATM    1  C1  UNL     1     -13.068  -1.569   1.725  1.00  0.00           C  
HETATM    2  O1  UNL     1     -12.583  -0.270   1.971  1.00  0.00           O  
HETATM    3  C2  UNL     1     -11.868   0.453   0.995  1.00  0.00           C  
HETATM    4  O2  UNL     1     -11.674  -0.085  -0.107  1.00  0.00           O  
HETATM    5  N1  UNL     1     -11.438   1.734   1.372  1.00  0.00           N  
HETATM    6  C3  UNL     1     -10.674   2.629   0.480  1.00  0.00           C  
HETATM    7  C4  UNL     1      -9.324   2.839   1.061  1.00  0.00           C  
HETATM    8  O3  UNL     1      -9.268   2.871   2.314  1.00  0.00           O  
HETATM    9  N2  UNL     1      -8.187   2.993   0.238  1.00  0.00           N  
HETATM   10  C5  UNL     1      -8.126   2.914  -1.213  1.00  0.00           C  
HETATM   11  C6  UNL     1      -7.383   4.185  -1.533  1.00  0.00           C  
HETATM   12  C7  UNL     1      -6.637   4.574  -0.298  1.00  0.00           C  
HETATM   13  C8  UNL     1      -6.852   3.368   0.675  1.00  0.00           C  
HETATM   14  C9  UNL     1      -5.820   2.366   0.372  1.00  0.00           C  
HETATM   15  O4  UNL     1      -4.598   2.793   0.524  1.00  0.00           O  
HETATM   16  N3  UNL     1      -5.942   1.057  -0.055  1.00  0.00           N  
HETATM   17  C10 UNL     1      -4.750   0.308  -0.366  1.00  0.00           C  
HETATM   18  C11 UNL     1      -3.620   0.262   0.372  1.00  0.00           C  
HETATM   19  C12 UNL     1      -2.461  -0.372  -0.104  1.00  0.00           C  
HETATM   20  C13 UNL     1      -2.396  -0.971  -1.313  1.00  0.00           C  
HETATM   21  C14 UNL     1      -1.238  -1.499  -1.995  1.00  0.00           C  
HETATM   22  C15 UNL     1      -0.586  -0.361  -2.828  1.00  0.00           C  
HETATM   23  C16 UNL     1       0.517   0.033  -1.867  1.00  0.00           C  
HETATM   24  C17 UNL     1       1.027  -1.386  -1.549  1.00  0.00           C  
HETATM   25  C18 UNL     1       2.141  -1.340  -0.631  1.00  0.00           C  
HETATM   26  C19 UNL     1       2.133  -0.944   0.671  1.00  0.00           C  
HETATM   27  C20 UNL     1       3.314  -0.898   1.398  1.00  0.00           C  
HETATM   28  C21 UNL     1       4.519  -1.233   0.876  1.00  0.00           C  
HETATM   29  N4  UNL     1       5.750  -1.163   1.580  1.00  0.00           N  
HETATM   30  C22 UNL     1       6.862  -0.492   0.930  1.00  0.00           C  
HETATM   31  O5  UNL     1       6.577  -0.033  -0.225  1.00  0.00           O  
HETATM   32  C23 UNL     1       8.207  -0.339   1.521  1.00  0.00           C  
HETATM   33  C24 UNL     1       8.957  -1.668   1.314  1.00  0.00           C  
HETATM   34  C25 UNL     1       9.147  -1.613  -0.209  1.00  0.00           C  
HETATM   35  C26 UNL     1       9.293  -0.141  -0.530  1.00  0.00           C  
HETATM   36  N5  UNL     1       9.035   0.529   0.706  1.00  0.00           N  
HETATM   37  C27 UNL     1       9.462   1.809   1.086  1.00  0.00           C  
HETATM   38  O6  UNL     1       9.215   2.276   2.258  1.00  0.00           O  
HETATM   39  C28 UNL     1      10.240   2.732   0.181  1.00  0.00           C  
HETATM   40  N6  UNL     1      11.176   3.520   0.984  1.00  0.00           N  
HETATM   41  C29 UNL     1      12.573   3.428   0.676  1.00  0.00           C  
HETATM   42  O7  UNL     1      12.978   2.695  -0.254  1.00  0.00           O  
HETATM   43  O8  UNL     1      13.557   4.126   1.368  1.00  0.00           O  
HETATM   44  C30 UNL     1      14.930   3.993   1.011  1.00  0.00           C  
HETATM   45  C31 UNL     1       9.296   3.743  -0.411  1.00  0.00           C  
HETATM   46  C32 UNL     1      10.003   4.690  -1.327  1.00  0.00           C  
HETATM   47  C33 UNL     1       8.130   3.108  -1.112  1.00  0.00           C  
HETATM   48  C34 UNL     1       4.559  -1.646  -0.456  1.00  0.00           C  
HETATM   49  C35 UNL     1       3.388  -1.693  -1.177  1.00  0.00           C  
HETATM   50  N7  UNL     1      -0.164  -2.124  -1.324  1.00  0.00           N  
HETATM   51  C36 UNL     1      -0.238  -3.373  -0.636  1.00  0.00           C  
HETATM   52  C37 UNL     1       0.059  -3.581   0.664  1.00  0.00           C  
HETATM   53  C38 UNL     1       0.058  -4.886   1.190  1.00  0.00           C  
HETATM   54  C39 UNL     1      -0.249  -5.942   0.373  1.00  0.00           C  
HETATM   55  C40 UNL     1      -0.222  -7.351   0.828  1.00  0.00           C  
HETATM   56  C41 UNL     1      -1.633  -7.852   1.006  1.00  0.00           C  
HETATM   57  C42 UNL     1       0.507  -7.492   2.139  1.00  0.00           C  
HETATM   58  C43 UNL     1       0.455  -8.171  -0.258  1.00  0.00           C  
HETATM   59  C44 UNL     1      -0.556  -5.707  -0.952  1.00  0.00           C  
HETATM   60  C45 UNL     1      -0.558  -4.441  -1.484  1.00  0.00           C  
HETATM   61  C46 UNL     1      -3.590  -0.935  -2.102  1.00  0.00           C  
HETATM   62  C47 UNL     1      -4.703  -0.318  -1.626  1.00  0.00           C  
HETATM   63  C48 UNL     1     -11.473   3.916   0.357  1.00  0.00           C  
HETATM   64  C49 UNL     1     -10.750   4.903  -0.495  1.00  0.00           C  
HETATM   65  C50 UNL     1     -11.801   4.506   1.697  1.00  0.00           C  
HETATM   66  H1  UNL     1     -12.361  -2.261   2.261  1.00  0.00           H  
HETATM   67  H2  UNL     1     -14.062  -1.725   2.216  1.00  0.00           H  
HETATM   68  H3  UNL     1     -13.091  -1.804   0.649  1.00  0.00           H  
HETATM   69  H4  UNL     1     -11.643   2.110   2.322  1.00  0.00           H  
HETATM   70  H5  UNL     1     -10.574   2.134  -0.506  1.00  0.00           H  
HETATM   71  H6  UNL     1      -9.098   2.913  -1.712  1.00  0.00           H  
HETATM   72  H7  UNL     1      -7.514   2.075  -1.602  1.00  0.00           H  
HETATM   73  H8  UNL     1      -6.637   4.025  -2.349  1.00  0.00           H  
HETATM   74  H9  UNL     1      -8.092   5.005  -1.800  1.00  0.00           H  
HETATM   75  H10 UNL     1      -5.540   4.629  -0.478  1.00  0.00           H  
HETATM   76  H11 UNL     1      -7.083   5.489   0.115  1.00  0.00           H  
HETATM   77  H12 UNL     1      -6.847   3.679   1.709  1.00  0.00           H  
HETATM   78  H13 UNL     1      -6.876   0.594  -0.125  1.00  0.00           H  
HETATM   79  H14 UNL     1      -3.576   0.713   1.367  1.00  0.00           H  
HETATM   80  H15 UNL     1      -1.562  -0.407   0.506  1.00  0.00           H  
HETATM   81  H16 UNL     1      -1.553  -2.226  -2.813  1.00  0.00           H  
HETATM   82  H17 UNL     1      -1.282   0.441  -3.040  1.00  0.00           H  
HETATM   83  H18 UNL     1      -0.132  -0.736  -3.746  1.00  0.00           H  
HETATM   84  H19 UNL     1       1.302   0.647  -2.313  1.00  0.00           H  
HETATM   85  H20 UNL     1       0.069   0.509  -0.975  1.00  0.00           H  
HETATM   86  H21 UNL     1       1.390  -1.710  -2.606  1.00  0.00           H  
HETATM   87  H22 UNL     1       1.184  -0.653   1.109  1.00  0.00           H  
HETATM   88  H23 UNL     1       3.315  -0.588   2.449  1.00  0.00           H  
HETATM   89  H24 UNL     1       5.929  -1.553   2.521  1.00  0.00           H  
HETATM   90  H25 UNL     1       8.206  -0.051   2.578  1.00  0.00           H  
HETATM   91  H26 UNL     1       8.336  -2.509   1.626  1.00  0.00           H  
HETATM   92  H27 UNL     1       9.945  -1.589   1.788  1.00  0.00           H  
HETATM   93  H28 UNL     1       8.255  -2.061  -0.702  1.00  0.00           H  
HETATM   94  H29 UNL     1      10.066  -2.122  -0.509  1.00  0.00           H  
HETATM   95  H30 UNL     1      10.333   0.071  -0.908  1.00  0.00           H  
HETATM   96  H31 UNL     1       8.566   0.160  -1.293  1.00  0.00           H  
HETATM   97  H32 UNL     1      10.733   2.179  -0.615  1.00  0.00           H  
HETATM   98  H33 UNL     1      10.857   4.121   1.746  1.00  0.00           H  
HETATM   99  H34 UNL     1      15.104   4.744   0.214  1.00  0.00           H  
HETATM  100  H35 UNL     1      15.589   4.163   1.860  1.00  0.00           H  
HETATM  101  H36 UNL     1      15.089   2.988   0.544  1.00  0.00           H  
HETATM  102  H37 UNL     1       8.881   4.336   0.456  1.00  0.00           H  
HETATM  103  H38 UNL     1       9.348   4.860  -2.231  1.00  0.00           H  
HETATM  104  H39 UNL     1      10.048   5.700  -0.842  1.00  0.00           H  
HETATM  105  H40 UNL     1      11.000   4.337  -1.660  1.00  0.00           H  
HETATM  106  H41 UNL     1       8.541   2.441  -1.904  1.00  0.00           H  
HETATM  107  H42 UNL     1       7.432   2.591  -0.460  1.00  0.00           H  
HETATM  108  H43 UNL     1       7.571   3.972  -1.590  1.00  0.00           H  
HETATM  109  H44 UNL     1       5.501  -1.939  -0.904  1.00  0.00           H  
HETATM  110  H45 UNL     1       3.462  -2.027  -2.215  1.00  0.00           H  
HETATM  111  H46 UNL     1       0.293  -2.798   1.377  1.00  0.00           H  
HETATM  112  H47 UNL     1       0.304  -5.048   2.253  1.00  0.00           H  
HETATM  113  H48 UNL     1      -2.120  -7.249   1.803  1.00  0.00           H  
HETATM  114  H49 UNL     1      -2.212  -7.804   0.054  1.00  0.00           H  
HETATM  115  H50 UNL     1      -1.564  -8.913   1.347  1.00  0.00           H  
HETATM  116  H51 UNL     1       1.470  -6.972   2.144  1.00  0.00           H  
HETATM  117  H52 UNL     1      -0.180  -7.237   2.943  1.00  0.00           H  
HETATM  118  H53 UNL     1       0.741  -8.579   2.257  1.00  0.00           H  
HETATM  119  H54 UNL     1       1.182  -8.899   0.137  1.00  0.00           H  
HETATM  120  H55 UNL     1       0.910  -7.493  -1.018  1.00  0.00           H  
HETATM  121  H56 UNL     1      -0.306  -8.763  -0.816  1.00  0.00           H  
HETATM  122  H57 UNL     1      -0.808  -6.568  -1.599  1.00  0.00           H  
HETATM  123  H58 UNL     1      -0.809  -4.308  -2.533  1.00  0.00           H  
HETATM  124  H59 UNL     1      -3.583  -1.400  -3.073  1.00  0.00           H  
HETATM  125  H60 UNL     1      -5.629  -0.271  -2.218  1.00  0.00           H  
HETATM  126  H61 UNL     1     -12.443   3.636  -0.164  1.00  0.00           H  
HETATM  127  H62 UNL     1     -11.253   5.905  -0.492  1.00  0.00           H  
HETATM  128  H63 UNL     1     -10.705   4.558  -1.543  1.00  0.00           H  
HETATM  129  H64 UNL     1      -9.731   5.007  -0.082  1.00  0.00           H  
HETATM  130  H65 UNL     1     -12.564   3.909   2.226  1.00  0.00           H  
HETATM  131  H66 UNL     1     -12.286   5.492   1.484  1.00  0.00           H  
HETATM  132  H67 UNL     1     -10.872   4.668   2.257  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   69
CONECT    6    7   63   70
CONECT    7    8    8    9
CONECT    9   10   13
CONECT   10   11   71   72
CONECT   11   12   73   74
CONECT   12   13   75   76
CONECT   13   14   77
CONECT   14   15   15   16
CONECT   16   17   78
CONECT   17   18   18   62
CONECT   18   19   79
CONECT   19   20   20   80
CONECT   20   21   61
CONECT   21   22   50   81
CONECT   22   23   82   83
CONECT   23   24   84   85
CONECT   24   25   50   86
CONECT   25   26   26   49
CONECT   26   27   87
CONECT   27   28   28   88
CONECT   28   29   48
CONECT   29   30   89
CONECT   30   31   31   32
CONECT   32   33   36   90
CONECT   33   34   91   92
CONECT   34   35   93   94
CONECT   35   36   95   96
CONECT   36   37
CONECT   37   38   38   39
CONECT   39   40   45   97
CONECT   40   41   98
CONECT   41   42   42   43
CONECT   43   44
CONECT   44   99  100  101
CONECT   45   46   47  102
CONECT   46  103  104  105
CONECT   47  106  107  108
CONECT   48   49   49  109
CONECT   49  110
CONECT   50   51
CONECT   51   52   52   60
CONECT   52   53  111
CONECT   53   54   54  112
CONECT   54   55   59
CONECT   55   56   57   58
CONECT   56  113  114  115
CONECT   57  116  117  118
CONECT   58  119  120  121
CONECT   59   60   60  122
CONECT   60  123
CONECT   61   62   62  124
CONECT   62  125
CONECT   63   64   65  126
CONECT   64  127  128  129
CONECT   65  130  131  132
END

HMDB0255965
     RDKit          3D
Ombitasvir
132137  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₅₀H₆₇N₇O₈

Average Molecular Weight

894.127

Monoisotopic Molecular Weight

893.505112145

IUPAC Name

methyl N-{1-[2-({4-[1-(4-tert-butylphenyl)-5-[4-(1-{2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidine-2-amido)phenyl]pyrrolidin-2-yl]phenyl}carbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC1=CC=C(C=C1)C1CCC(N1C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(NC(=O)C2CCCN2C(=O)C(NC(=O)OC)C(C)C)C=C1

InChI Identifier

InChI=1S/C50H67N7O8/c1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)

InChI Key

PIDFDZJZLOTZTM-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Valine or derivatives
Proline or derivatives
Alpha-amino acid amide
1-phenylpyrrolidine
2-phenylpyrrolidine
Alpha-amino acid or derivatives
Phenylpropane
Anilide
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Tertiary aliphatic/aromatic amine
N-arylamide
Dialkylarylamine
Aniline or substituted anilines
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Carbamic acid ester
Tertiary carboxylic acid amide
Pyrrolidine
Pyrrole
Methylcarbamate
Tertiary amine
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Organoheterocyclic compound
Amine
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
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	5.72	ALOGPS
logP	7.49	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	12.77	ChemAxon
pKa (Strongest Basic)	2.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	178.72 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	250.79 m³·mol⁻¹	ChemAxon
Polarizability	98.82 Å³	ChemAxon
Number of Rings	6	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]+	288.257	30932474
DeepCCS	[M-H]-	286.294	30932474
DeepCCS	[M-2H]-	320.057	30932474
DeepCCS	[M+Na]+	294.212	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ombitasvir	COC(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC1=CC=C(C=C1)C1CCC(N1C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(NC(=O)C2CCCN2C(=O)C(NC(=O)OC)C(C)C)C=C1	7099.5	Standard polar	33892256
Ombitasvir	COC(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC1=CC=C(C=C1)C1CCC(N1C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(NC(=O)C2CCCN2C(=O)C(NC(=O)OC)C(C)C)C=C1	6257.6	Standard non polar	33892256
Ombitasvir	COC(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC1=CC=C(C=C1)C1CCC(N1C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(NC(=O)C2CCCN2C(=O)C(NC(=O)OC)C(C)C)C=C1	6799.0	Semi standard non polar	33892256

Spectra

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

76192587

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 Ombitasvir (HMDB0255965)

MOL for HMDB0255965 (Ombitasvir)

3D MOL for HMDB0255965 (Ombitasvir)

3D SDF for HMDB0255965 (Ombitasvir)

3D-SDF for HMDB0255965 (Ombitasvir)

PDB for HMDB0255965 (Ombitasvir)

3D PDB for HMDB0255965 (Ombitasvir)

SMILES for HMDB0255965 (Ombitasvir)

INCHI for HMDB0255965 (Ombitasvir)

Structure for HMDB0255965 (Ombitasvir)

3D Structure for HMDB0255965 (Ombitasvir)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized