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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:40:42 UTC

Update Date

2021-09-26 23:17:32 UTC

HMDB ID

HMDB0259778

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Velpatasvir

Description

2-{[hydroxy(methoxy)methylidene]amino}-1-[2-(17-{2-[1-(2-{[hydroxy(methoxy)methylidene]amino}-2-phenylacetyl)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl}-21-oxa-5,7-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl)-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Based on a literature review very few articles have been published on 2-{[hydroxy(methoxy)methylidene]amino}-1-[2-(17-{2-[1-(2-{[hydroxy(methoxy)methylidene]amino}-2-phenylacetyl)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl}-21-oxa-5,7-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl)-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Velpatasvir is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Velpatasvir 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


  Mrv1652309122100412D          

 65 73  0  0  0  0            999 V2000
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M  END

HMDB0259778
     RDKit          3D
Velpatasvir
119127  0  0  0  0  0  0  0  0999 V2000
   -8.6764   -3.5074   -2.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3122   -2.4341   -1.6771 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3400    1.7383   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1951    2.5947    0.8098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8982    2.7986    0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3228   -0.8840   -5.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0823   -1.0688   -5.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7082   -2.3923    2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
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 65119  1  0
M  END


  Mrv1652309122100412D          

 65 73  0  0  0  0            999 V2000
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 64 65  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259778

> <DATABASE_NAME>
hmdb

> <SMILES>
COCC1CC(N(C1)C(=O)C(NC(=O)OC)C1=CC=CC=C1)C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(OC2)C=C2C3=C(NC(=N3)C3CCC(C)N3C(=O)C(NC(=O)OC)C(C)C)C=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C49H54N8O8/c1-26(2)41(54-48(60)63-5)47(59)57-27(3)12-17-38(57)45-51-36-16-14-30-20-35-33-15-13-31(19-32(33)25-65-40(35)21-34(30)43(36)53-45)37-22-50-44(52-37)39-18-28(24-62-4)23-56(39)46(58)42(55-49(61)64-6)29-10-8-7-9-11-29/h7-11,13-16,19-22,26-28,38-39,41-42H,12,17-18,23-25H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)

> <INCHI_KEY>
FHCUMDQMBHQXKK-UHFFFAOYSA-N

> <FORMULA>
C49H54N8O8

> <MOLECULAR_WEIGHT>
883.019

> <EXACT_MASS>
882.406460731

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
98.41444883448645

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl N-[2-(2-{5-[6-(1-{2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-5-methylpyrrolidin-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{14,19}]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl}-4-(methoxymethyl)pyrrolidin-1-yl)-2-oxo-1-phenylethyl]carbamate

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
5.10719836433333

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.911351720427144

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.259265778934234

> <JCHEM_PKA_STRONGEST_BASIC>
5.8402378008643305

> <JCHEM_POLAR_SURFACE_AREA>
193.09999999999997

> <JCHEM_REFRACTIVITY>
240.5686999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl N-[2-(2-{4-[6-(1-{2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-5-methylpyrrolidin-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{14,19}]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-3H-imidazol-2-yl}-4-(methoxymethyl)pyrrolidin-1-yl)-2-oxo-1-phenylethyl]carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259778
     RDKit          3D
Velpatasvir
119127  0  0  0  0  0  0  0  0999 V2000
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   -8.3122   -2.4341   -1.6771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0261   -2.3988   -1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7272   -1.0285   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1302   -0.0032   -1.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6384    1.1303   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3400    1.7383   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      16.747   2.650   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.213   2.787   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.423   4.109   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.921   3.766   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.784   2.232   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      14.200   1.627   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      14.543   0.126   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.414  -0.922   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      16.015  -0.327   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.143   0.720   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.615   0.267   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.281   2.254   0.000  0.00  0.00           C+0
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HETATM   28  C   UNK     0       5.163   2.162   0.000  0.00  0.00           C+0
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HETATM   33  C   UNK     0       2.083   2.115   0.000  0.00  0.00           C+0
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HETATM   53  C   UNK     0      -9.331  -1.416   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -10.344  -2.576   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -11.855  -2.279   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -12.354  -0.822   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -11.341   0.338   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0      -9.315   2.658   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0      -8.302   3.818   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -6.791   3.521   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -8.800   5.276   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -7.787   6.436   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -7.223  -4.516   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -8.724  -4.860   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -9.772  -3.731   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18    5   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   30                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   18                                                       
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   25   20                                                  
CONECT   31   28   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   27   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37   33                                                       
CONECT   39   37   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42   39                                                       
CONECT   44   42   45   48                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   63                                                  
CONECT   47   46   48                                                       
CONECT   48   47   44   49                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   58                                                  
CONECT   52   51   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   52                                                       
CONECT   58   51   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61                                                            
CONECT   63   46   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  146    0
END

COMPND    HMDB0259778
HETATM    1  C1  UNL     1      -8.676  -3.507  -2.439  1.00  0.00           C  
HETATM    2  O1  UNL     1      -8.312  -2.434  -1.677  1.00  0.00           O  
HETATM    3  C2  UNL     1      -7.026  -2.399  -1.215  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.727  -1.028  -0.622  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.130  -0.003  -1.705  1.00  0.00           C  
HETATM    6  C5  UNL     1      -7.638   1.130  -0.788  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.340   1.738  -0.272  1.00  0.00           C  
HETATM    8  N1  UNL     1      -6.195   2.595   0.810  1.00  0.00           N  
HETATM    9  C7  UNL     1      -4.898   2.799   0.985  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.147   2.119   0.063  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.733   1.849  -0.048  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.335   0.859   0.894  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.055   0.407   0.978  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.107   0.940   0.111  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.447   1.894  -0.809  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.793   2.339  -0.868  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.601   2.391  -1.717  1.00  0.00           C  
HETATM   18  O2  UNL     1       1.901   2.068  -1.368  1.00  0.00           O  
HETATM   19  C16 UNL     1       2.322   1.133  -0.469  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.625   0.722  -0.235  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.898  -0.233   0.718  1.00  0.00           C  
HETATM   22  C19 UNL     1       2.896  -0.806   1.447  1.00  0.00           C  
HETATM   23  C20 UNL     1       3.110  -1.717   2.455  1.00  0.00           C  
HETATM   24  C21 UNL     1       4.368  -2.116   2.798  1.00  0.00           C  
HETATM   25  C22 UNL     1       5.417  -1.537   2.067  1.00  0.00           C  
HETATM   26  N2  UNL     1       6.733  -1.639   2.219  1.00  0.00           N  
HETATM   27  C23 UNL     1       7.359  -0.821   1.329  1.00  0.00           C  
HETATM   28  C24 UNL     1       8.863  -0.727   1.441  1.00  0.00           C  
HETATM   29  C25 UNL     1       9.005  -0.147   2.979  1.00  0.00           C  
HETATM   30  C26 UNL     1       8.089   1.055   2.689  1.00  0.00           C  
HETATM   31  C27 UNL     1       8.650   1.561   1.345  1.00  0.00           C  
HETATM   32  C28 UNL     1       9.434   2.794   1.675  1.00  0.00           C  
HETATM   33  N3  UNL     1       9.468   0.435   0.879  1.00  0.00           N  
HETATM   34  C29 UNL     1      10.558   0.474   0.031  1.00  0.00           C  
HETATM   35  O3  UNL     1      10.652   1.749  -0.516  1.00  0.00           O  
HETATM   36  C30 UNL     1      11.646  -0.347  -0.492  1.00  0.00           C  
HETATM   37  N4  UNL     1      11.846  -0.248  -1.849  1.00  0.00           N  
HETATM   38  C31 UNL     1      12.038  -0.154  -3.133  1.00  0.00           C  
HETATM   39  O4  UNL     1      12.340  -0.042  -4.263  1.00  0.00           O  
HETATM   40  O5  UNL     1      10.409  -0.473  -3.578  1.00  0.00           O  
HETATM   41  C32 UNL     1      10.322  -0.457  -4.931  1.00  0.00           C  
HETATM   42  C33 UNL     1      11.718  -1.765   0.086  1.00  0.00           C  
HETATM   43  C34 UNL     1      12.833  -2.552  -0.566  1.00  0.00           C  
HETATM   44  C35 UNL     1      12.173  -1.641   1.556  1.00  0.00           C  
HETATM   45  N5  UNL     1       6.428  -0.217   0.630  1.00  0.00           N  
HETATM   46  C36 UNL     1       5.188  -0.619   1.052  1.00  0.00           C  
HETATM   47  C37 UNL     1       1.592  -0.371   1.189  1.00  0.00           C  
HETATM   48  C38 UNL     1       1.284   0.555   0.289  1.00  0.00           C  
HETATM   49  N6  UNL     1      -5.099   1.492  -0.687  1.00  0.00           N  
HETATM   50  N7  UNL     1      -8.344   0.396   0.218  1.00  0.00           N  
HETATM   51  C39 UNL     1      -9.632   0.216   0.727  1.00  0.00           C  
HETATM   52  O6  UNL     1      -9.814  -0.348   1.831  1.00  0.00           O  
HETATM   53  C40 UNL     1     -10.911   0.647   0.048  1.00  0.00           C  
HETATM   54  N8  UNL     1     -11.811   1.222   1.042  1.00  0.00           N  
HETATM   55  C41 UNL     1     -11.831   2.609   1.300  1.00  0.00           C  
HETATM   56  O7  UNL     1     -11.143   3.452   0.764  1.00  0.00           O  
HETATM   57  O8  UNL     1     -12.761   3.071   2.315  1.00  0.00           O  
HETATM   58  C42 UNL     1     -12.739   4.471   2.544  1.00  0.00           C  
HETATM   59  C43 UNL     1     -11.567  -0.593  -0.508  1.00  0.00           C  
HETATM   60  C44 UNL     1     -12.728  -0.500  -1.219  1.00  0.00           C  
HETATM   61  C45 UNL     1     -13.339  -1.702  -1.684  1.00  0.00           C  
HETATM   62  C46 UNL     1     -12.799  -2.910  -1.436  1.00  0.00           C  
HETATM   63  C47 UNL     1     -11.604  -3.029  -0.713  1.00  0.00           C  
HETATM   64  C48 UNL     1     -11.045  -1.813  -0.277  1.00  0.00           C  
HETATM   65  C49 UNL     1      -7.273  -0.592   0.648  1.00  0.00           C  
HETATM   66  H1  UNL     1      -9.716  -3.294  -2.826  1.00  0.00           H  
HETATM   67  H2  UNL     1      -8.000  -3.585  -3.331  1.00  0.00           H  
HETATM   68  H3  UNL     1      -8.719  -4.482  -1.985  1.00  0.00           H  
HETATM   69  H4  UNL     1      -6.284  -2.620  -1.969  1.00  0.00           H  
HETATM   70  H5  UNL     1      -6.907  -3.138  -0.368  1.00  0.00           H  
HETATM   71  H6  UNL     1      -5.592  -1.027  -0.537  1.00  0.00           H  
HETATM   72  H7  UNL     1      -8.003  -0.393  -2.297  1.00  0.00           H  
HETATM   73  H8  UNL     1      -6.326   0.232  -2.345  1.00  0.00           H  
HETATM   74  H9  UNL     1      -8.216   1.886  -1.326  1.00  0.00           H  
HETATM   75  H10 UNL     1      -4.404   3.431   1.735  1.00  0.00           H  
HETATM   76  H11 UNL     1      -3.058   0.443   1.578  1.00  0.00           H  
HETATM   77  H12 UNL     1      -0.835  -0.338   1.703  1.00  0.00           H  
HETATM   78  H13 UNL     1      -1.981   3.096  -1.632  1.00  0.00           H  
HETATM   79  H14 UNL     1       0.461   3.490  -1.905  1.00  0.00           H  
HETATM   80  H15 UNL     1       0.421   1.856  -2.714  1.00  0.00           H  
HETATM   81  H16 UNL     1       4.423   1.153  -0.801  1.00  0.00           H  
HETATM   82  H17 UNL     1       2.279  -2.134   3.002  1.00  0.00           H  
HETATM   83  H18 UNL     1       4.606  -2.833   3.570  1.00  0.00           H  
HETATM   84  H19 UNL     1       7.189  -2.281   2.935  1.00  0.00           H  
HETATM   85  H20 UNL     1       9.342  -1.662   1.519  1.00  0.00           H  
HETATM   86  H21 UNL     1       8.565  -0.916   3.559  1.00  0.00           H  
HETATM   87  H22 UNL     1      10.016   0.127   3.065  1.00  0.00           H  
HETATM   88  H23 UNL     1       7.053   0.770   2.629  1.00  0.00           H  
HETATM   89  H24 UNL     1       8.203   1.854   3.444  1.00  0.00           H  
HETATM   90  H25 UNL     1       7.813   1.777   0.663  1.00  0.00           H  
HETATM   91  H26 UNL     1       8.897   3.723   1.437  1.00  0.00           H  
HETATM   92  H27 UNL     1       9.510   2.857   2.822  1.00  0.00           H  
HETATM   93  H28 UNL     1      10.467   2.715   1.358  1.00  0.00           H  
HETATM   94  H29 UNL     1      12.570   0.150   0.093  1.00  0.00           H  
HETATM   95  H30 UNL     1      13.194  -0.015  -1.647  1.00  0.00           H  
HETATM   96  H31 UNL     1       9.323  -0.884  -5.215  1.00  0.00           H  
HETATM   97  H32 UNL     1      11.082  -1.069  -5.512  1.00  0.00           H  
HETATM   98  H33 UNL     1      10.355   0.572  -5.395  1.00  0.00           H  
HETATM   99  H34 UNL     1      10.791  -2.280  -0.058  1.00  0.00           H  
HETATM  100  H35 UNL     1      12.400  -3.387  -1.197  1.00  0.00           H  
HETATM  101  H36 UNL     1      13.547  -1.937  -1.127  1.00  0.00           H  
HETATM  102  H37 UNL     1      13.456  -3.074   0.221  1.00  0.00           H  
HETATM  103  H38 UNL     1      13.284  -1.658   1.622  1.00  0.00           H  
HETATM  104  H39 UNL     1      11.708  -2.392   2.207  1.00  0.00           H  
HETATM  105  H40 UNL     1      11.815  -0.659   1.875  1.00  0.00           H  
HETATM  106  H41 UNL     1       0.825  -0.862   1.798  1.00  0.00           H  
HETATM  107  H42 UNL     1      -4.817   0.901  -1.508  1.00  0.00           H  
HETATM  108  H43 UNL     1     -10.658   1.319  -0.768  1.00  0.00           H  
HETATM  109  H44 UNL     1     -12.469   0.599   1.544  1.00  0.00           H  
HETATM  110  H45 UNL     1     -13.378   4.804   3.351  1.00  0.00           H  
HETATM  111  H46 UNL     1     -13.006   4.938   1.599  1.00  0.00           H  
HETATM  112  H47 UNL     1     -11.665   4.709   2.822  1.00  0.00           H  
HETATM  113  H48 UNL     1     -13.200   0.426  -1.435  1.00  0.00           H  
HETATM  114  H49 UNL     1     -14.257  -1.615  -2.241  1.00  0.00           H  
HETATM  115  H50 UNL     1     -13.267  -3.849  -1.797  1.00  0.00           H  
HETATM  116  H51 UNL     1     -11.207  -3.976  -0.531  1.00  0.00           H  
HETATM  117  H52 UNL     1     -10.107  -1.874   0.287  1.00  0.00           H  
HETATM  118  H53 UNL     1      -6.600   0.052   1.245  1.00  0.00           H  
HETATM  119  H54 UNL     1      -7.687  -1.347   1.313  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3
CONECT    3    4   69   70
CONECT    4    5   65   71
CONECT    5    6   72   73
CONECT    6    7   50   74
CONECT    7    8    8   49
CONECT    8    9
CONECT    9   10   10   75
CONECT   10   11   49
CONECT   11   12   12   16
CONECT   12   13   76
CONECT   13   14   14   77
CONECT   14   15   48
CONECT   15   16   16   17
CONECT   16   78
CONECT   17   18   79   80
CONECT   18   19
CONECT   19   20   20   48
CONECT   20   21   81
CONECT   21   22   22   46
CONECT   22   23   47
CONECT   23   24   24   82
CONECT   24   25   83
CONECT   25   26   46   46
CONECT   26   27   84
CONECT   27   28   45   45
CONECT   28   29   33   85
CONECT   29   30   86   87
CONECT   30   31   88   89
CONECT   31   32   33   90
CONECT   32   91   92   93
CONECT   33   34
CONECT   34   35   35   36
CONECT   36   37   42   94
CONECT   37   38   95
CONECT   38   39   39   40
CONECT   40   41
CONECT   41   96   97   98
CONECT   42   43   44   99
CONECT   43  100  101  102
CONECT   44  103  104  105
CONECT   45   46
CONECT   47   48   48  106
CONECT   49  107
CONECT   50   51   65
CONECT   51   52   52   53
CONECT   53   54   59  108
CONECT   54   55  109
CONECT   55   56   56   57
CONECT   57   58
CONECT   58  110  111  112
CONECT   59   60   60   64
CONECT   60   61  113
CONECT   61   62   62  114
CONECT   62   63  115
CONECT   63   64   64  116
CONECT   64  117
CONECT   65  118  119
END

HMDB0259778
     RDKit          3D
Velpatasvir
119127  0  0  0  0  0  0  0  0999 V2000
   -8.6764   -3.5074   -2.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3122   -2.4341   -1.6771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0261   -2.3988   -1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7272   -1.0285   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1302   -0.0032   -1.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6384    1.1303   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3400    1.7383   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1951    2.5947    0.8098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8982    2.7986    0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469    2.1186    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335    1.8493   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346    0.8588    0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554    0.4069    0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069    0.9403    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    1.8938   -0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931    2.3395   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010    2.3914   -1.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008    2.0683   -1.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216    1.1331   -0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    0.7220   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975   -0.2330    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960   -0.8061    1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1103   -1.7170    2.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3678   -2.1156    2.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4170   -1.5366    2.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7327   -1.6385    2.2192 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3586   -0.8212    1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635   -0.7270    1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048   -0.1467    2.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6866   -1.3468    1.3129 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

C₄₉H₅₄N₈O₈

Average Molecular Weight

883.019

Monoisotopic Molecular Weight

882.406460731

IUPAC Name

methyl N-[2-(2-{5-[6-(1-{2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-5-methylpyrrolidin-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{14,19}]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl}-4-(methoxymethyl)pyrrolidin-1-yl)-2-oxo-1-phenylethyl]carbamate

Traditional Name

methyl N-[2-(2-{4-[6-(1-{2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-5-methylpyrrolidin-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{14,19}]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-3H-imidazol-2-yl}-4-(methoxymethyl)pyrrolidin-1-yl)-2-oxo-1-phenylethyl]carbamate

CAS Registry Number

Not Available

SMILES

COCC1CC(N(C1)C(=O)C(NC(=O)OC)C1=CC=CC=C1)C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(OC2)C=C2C3=C(NC(=N3)C3CCC(C)N3C(=O)C(NC(=O)OC)C(C)C)C=CC2=C1

InChI Identifier

InChI=1S/C49H54N8O8/c1-26(2)41(54-48(60)63-5)47(59)57-27(3)12-17-38(57)45-51-36-16-14-30-20-35-33-15-13-31(19-32(33)25-65-40(35)21-34(30)43(36)53-45)37-22-50-44(52-37)39-18-28(24-62-4)23-56(39)46(58)42(55-49(61)64-6)29-10-8-7-9-11-29/h7-11,13-16,19-22,26-28,38-39,41-42H,12,17-18,23-25H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)

InChI Key

FHCUMDQMBHQXKK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Dibenzopyran
Valine or derivatives
Alpha-amino acid amide
2-benzopyran
1-benzopyran
Phenylacetamide
Naphthalene
Benzopyran
Alpha-amino acid or derivatives
Benzimidazole
N-acylpyrrolidine
Alkyl aryl ether
Benzenoid
Pyran
Monocyclic benzene moiety
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrolidine
Imidazole
Azole
Carboxamide group
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Carboximidic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.4	ALOGPS
logP	5.11	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	11.26	ChemAxon
pKa (Strongest Basic)	5.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	193.1 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	240.57 m³·mol⁻¹	ChemAxon
Polarizability	98.41 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	291.274	32859911
AllCCS	[M+H-H2O]+	291.436	32859911
AllCCS	[M+Na]+	291.022	32859911
AllCCS	[M+NH4]+	291.084	32859911
AllCCS	[M-H]-	251.593	32859911
AllCCS	[M+Na-2H]-	256.808	32859911
AllCCS	[M+HCOO]-	262.553	32859911
DeepCCS	[M+H]+	290.902	30932474
DeepCCS	[M-H]-	289.178	30932474
DeepCCS	[M-2H]-	323.212	30932474
DeepCCS	[M+Na]+	297.231	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Velpatasvir	COCC1CC(N(C1)C(=O)C(NC(=O)OC)C1=CC=CC=C1)C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(OC2)C=C2C3=C(NC(=N3)C3CCC(C)N3C(=O)C(NC(=O)OC)C(C)C)C=CC2=C1	7957.4	Standard polar	33892256
Velpatasvir	COCC1CC(N(C1)C(=O)C(NC(=O)OC)C1=CC=CC=C1)C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(OC2)C=C2C3=C(NC(=N3)C3CCC(C)N3C(=O)C(NC(=O)OC)C(C)C)C=CC2=C1	6077.4	Standard non polar	33892256
Velpatasvir	COCC1CC(N(C1)C(=O)C(NC(=O)OC)C1=CC=CC=C1)C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(OC2)C=C2C3=C(NC(=N3)C3CCC(C)N3C(=O)C(NC(=O)OC)C(C)C)C=CC2=C1	7535.7	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

77335690

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 Velpatasvir (HMDB0259778)

MOL for HMDB0259778 (Velpatasvir)

3D MOL for HMDB0259778 (Velpatasvir)

3D SDF for HMDB0259778 (Velpatasvir)

3D-SDF for HMDB0259778 (Velpatasvir)

PDB for HMDB0259778 (Velpatasvir)

3D PDB for HMDB0259778 (Velpatasvir)

SMILES for HMDB0259778 (Velpatasvir)

INCHI for HMDB0259778 (Velpatasvir)

Structure for HMDB0259778 (Velpatasvir)

3D Structure for HMDB0259778 (Velpatasvir)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized