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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:32:59 UTC

Update Date

2021-09-26 23:17:27 UTC

HMDB ID

HMDB0259726

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Urofollitropin

Description

2-[({1-[19-amino-13-(butan-2-yl)-6,9,12,15,18-pentahydroxy-7-[(C-hydroxycarbonimidoyl)methyl]-10-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaene-4-carbonyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-N-[(C-hydroxycarbonimidoyl)methyl]-4-methylpentanimidic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on 2-[({1-[19-amino-13-(butan-2-yl)-6,9,12,15,18-pentahydroxy-7-[(C-hydroxycarbonimidoyl)methyl]-10-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaene-4-carbonyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-N-[(C-hydroxycarbonimidoyl)methyl]-4-methylpentanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Urofollitropin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Urofollitropin 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


  Mrv1652309122100332D          

 67 69  0  0  0  0            999 V2000
   -4.8961    7.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3441    7.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7301    7.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164    8.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232    7.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711    7.1942    0.0000 C   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
M  END

HMDB0259726
     RDKit          3D
Urofollitropin
132134  0  0  0  0  0  0  0  0999 V2000
   -9.6615   -1.2719   -2.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5494   -0.2974   -1.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2694   -1.1525   -1.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6290   -2.1455   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0708   -0.2974   -1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1749    0.3901   -0.0933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2718    1.2134    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8701    0.8020    1.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6644    2.4927    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4624    3.4013   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7421    3.8689   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7595    5.0073    0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9199    5.4980    1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1222    4.8713    1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3208    5.3315    1.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1082    3.7208    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9408    3.2400   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2654    3.2010   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406    3.1539   -1.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8228    3.6003    2.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688    3.7895    2.5116 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9018   -2.8604   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4895   -3.9815   -2.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2662   -2.2898   -2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4446    0.5188   -2.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8154    0.0467   -0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309122100332D          

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M  END
> <DATABASE_ID>
HMDB0259726

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C1NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(N)CSSCC(NC(=O)C(CC(N)=O)NC(=O)C(NC1=O)C(C)O)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H65N11O12S2/c1-6-21(4)33-40(63)52-34(22(5)54)41(64)49-28(16-31(44)56)37(60)50-29(19-67-66-18-25(43)35(58)47-27(38(61)51-33)15-23-9-11-24(55)12-10-23)42(65)53-13-7-8-30(53)39(62)48-26(14-20(2)3)36(59)46-17-32(45)57/h9-12,20-22,25-30,33-34,54-55H,6-8,13-19,43H2,1-5H3,(H2,44,56)(H2,45,57)(H,46,59)(H,47,58)(H,48,62)(H,49,64)(H,50,60)(H,51,61)(H,52,63)

> <INCHI_KEY>
ZDRRIRUAESZNIH-UHFFFAOYSA-N

> <FORMULA>
C42H65N11O12S2

> <MOLECULAR_WEIGHT>
980.17

> <EXACT_MASS>
979.425558925

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
97.96367081994003

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({1-[19-amino-13-(butan-2-yl)-7-(carbamoylmethyl)-10-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl}formamido)-N-(carbamoylmethyl)-4-methylpentanamide

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-4.467929478124353

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.323351730657459

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.502545863350914

> <JCHEM_PKA_STRONGEST_BASIC>
7.653632325463249

> <JCHEM_POLAR_SURFACE_AREA>
376.66999999999996

> <JCHEM_REFRACTIVITY>
245.46130000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
follistim

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259726
     RDKit          3D
Urofollitropin
132134  0  0  0  0  0  0  0  0999 V2000
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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      -9.139  14.758   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.109  13.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.603  13.933   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.127  15.398   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.572  12.789   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.096  14.253   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.257  15.785   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -3.590  14.574   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -2.559  13.429   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.035  11.965   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.542  11.644   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -2.005  10.820   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -2.481   9.355   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.450   8.211   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.056   8.531   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -1.926   6.746   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -0.896   5.602   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.372   4.137   0.000  0.00  0.00           C+0
HETATM   19  S   UNK     0      -2.878   3.817   0.000  0.00  0.00           S+0
HETATM   20  S   UNK     0      -3.908   4.962   0.000  0.00  0.00           S+0
HETATM   21  C   UNK     0      -5.415   4.641   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.445   5.786   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.969   7.250   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.463   7.571   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      -7.000   8.395   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -6.524   9.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.554  11.004   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -9.061  10.684   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      -7.079  12.469   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -8.030   9.539   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.506   8.075   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.476   6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.952   5.466   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.458   5.145   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.488   6.290   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.013   7.755   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -9.934   3.681   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      -7.476   4.641   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       0.611   5.922   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.086   7.387   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0       1.641   4.778   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       1.321   3.271   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.655   2.501   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.799   3.532   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.173   4.939   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.943   6.272   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.173   7.606   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0       5.483   6.272   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       6.253   7.606   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.483   8.940   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.253  10.273   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.793  10.273   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.483  11.607   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.793   7.606   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       8.563   6.272   0.000  0.00  0.00           O+0
HETATM   56  N   UNK     0       8.563   8.940   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      10.103   8.940   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.873  10.273   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      12.413  10.273   0.000  0.00  0.00           O+0
HETATM   60  N   UNK     0      10.103  11.607   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0      -0.974   9.676   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -0.499  11.140   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -1.529  12.285   0.000  0.00  0.00           O+0
HETATM   64  N   UNK     0       1.008  11.460   0.000  0.00  0.00           N+0
HETATM   65  C   UNK     0      -1.053  13.749   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -0.023  12.605   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -0.577  15.214   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   29                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   65                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   61                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   39                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   38                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27    5                                                       
CONECT   30   26   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   34                                                            
CONECT   38   22                                                            
CONECT   39   17   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   41   46                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   49   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   13   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65    9   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  138    0
END

COMPND    HMDB0259726
HETATM    1  C1  UNL     1      -9.661  -1.272  -2.204  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.549  -0.297  -1.817  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.269  -1.152  -1.694  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.629  -2.145  -0.591  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.071  -0.297  -1.362  1.00  0.00           C  
HETATM    6  N1  UNL     1      -6.175   0.390  -0.093  1.00  0.00           N  
HETATM    7  C6  UNL     1      -5.272   1.213   0.549  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.870   0.802   1.718  1.00  0.00           O  
HETATM    9  C7  UNL     1      -4.664   2.493   0.157  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.462   3.401  -0.697  1.00  0.00           C  
HETATM   11  C9  UNL     1      -6.742   3.869  -0.112  1.00  0.00           C  
HETATM   12  C10 UNL     1      -6.760   5.007   0.670  1.00  0.00           C  
HETATM   13  C11 UNL     1      -7.920   5.498   1.231  1.00  0.00           C  
HETATM   14  C12 UNL     1      -9.122   4.871   1.036  1.00  0.00           C  
HETATM   15  O2  UNL     1     -10.321   5.332   1.586  1.00  0.00           O  
HETATM   16  C13 UNL     1      -9.108   3.721   0.245  1.00  0.00           C  
HETATM   17  C14 UNL     1      -7.941   3.240  -0.310  1.00  0.00           C  
HETATM   18  N2  UNL     1      -3.313   2.268  -0.363  1.00  0.00           N  
HETATM   19  C15 UNL     1      -2.265   3.201  -0.350  1.00  0.00           C  
HETATM   20  O3  UNL     1      -1.441   3.154  -1.316  1.00  0.00           O  
HETATM   21  C16 UNL     1      -2.019   4.239   0.677  1.00  0.00           C  
HETATM   22  N3  UNL     1      -3.090   5.192   0.804  1.00  0.00           N  
HETATM   23  C17 UNL     1      -1.823   3.600   2.042  1.00  0.00           C  
HETATM   24  S1  UNL     1      -0.069   3.789   2.512  1.00  0.00           S  
HETATM   25  S2  UNL     1       0.766   1.925   3.141  1.00  0.00           S  
HETATM   26  C18 UNL     1       1.694   1.163   1.776  1.00  0.00           C  
HETATM   27  C19 UNL     1       1.754  -0.379   2.011  1.00  0.00           C  
HETATM   28  C20 UNL     1       2.536  -0.987   0.926  1.00  0.00           C  
HETATM   29  O4  UNL     1       1.976  -1.197  -0.190  1.00  0.00           O  
HETATM   30  N4  UNL     1       3.878  -1.336   1.085  1.00  0.00           N  
HETATM   31  C21 UNL     1       4.613  -1.285   2.370  1.00  0.00           C  
HETATM   32  C22 UNL     1       5.695  -2.352   2.238  1.00  0.00           C  
HETATM   33  C23 UNL     1       5.579  -2.911   0.853  1.00  0.00           C  
HETATM   34  C24 UNL     1       4.916  -1.758   0.115  1.00  0.00           C  
HETATM   35  C25 UNL     1       5.880  -0.654  -0.041  1.00  0.00           C  
HETATM   36  O5  UNL     1       5.480   0.496   0.335  1.00  0.00           O  
HETATM   37  N5  UNL     1       7.182  -0.820  -0.565  1.00  0.00           N  
HETATM   38  C26 UNL     1       8.031   0.395  -0.621  1.00  0.00           C  
HETATM   39  C27 UNL     1       8.728   0.427  -1.943  1.00  0.00           C  
HETATM   40  C28 UNL     1       9.602   1.677  -2.021  1.00  0.00           C  
HETATM   41  C29 UNL     1       8.794   2.947  -1.895  1.00  0.00           C  
HETATM   42  C30 UNL     1      10.335   1.691  -3.337  1.00  0.00           C  
HETATM   43  C31 UNL     1       9.100   0.259   0.418  1.00  0.00           C  
HETATM   44  O6  UNL     1       9.621  -0.887   0.560  1.00  0.00           O  
HETATM   45  N6  UNL     1       9.555   1.305   1.237  1.00  0.00           N  
HETATM   46  C32 UNL     1      10.605   1.067   2.226  1.00  0.00           C  
HETATM   47  C33 UNL     1      10.104   0.036   3.171  1.00  0.00           C  
HETATM   48  N7  UNL     1      10.931  -0.387   4.226  1.00  0.00           N  
HETATM   49  O7  UNL     1       8.943  -0.469   3.045  1.00  0.00           O  
HETATM   50  N8  UNL     1       0.420  -0.865   2.228  1.00  0.00           N  
HETATM   51  C34 UNL     1      -0.160  -2.103   2.132  1.00  0.00           C  
HETATM   52  O8  UNL     1      -0.412  -2.718   3.259  1.00  0.00           O  
HETATM   53  C35 UNL     1      -0.586  -2.927   0.957  1.00  0.00           C  
HETATM   54  C36 UNL     1       0.422  -4.080   0.918  1.00  0.00           C  
HETATM   55  C37 UNL     1       0.151  -5.042  -0.171  1.00  0.00           C  
HETATM   56  N9  UNL     1      -0.554  -6.255   0.033  1.00  0.00           N  
HETATM   57  O9  UNL     1       0.561  -4.777  -1.324  1.00  0.00           O  
HETATM   58  N10 UNL     1      -1.901  -3.500   1.203  1.00  0.00           N  
HETATM   59  C38 UNL     1      -3.171  -3.020   0.908  1.00  0.00           C  
HETATM   60  O10 UNL     1      -3.863  -2.633   1.965  1.00  0.00           O  
HETATM   61  C39 UNL     1      -3.902  -2.860  -0.353  1.00  0.00           C  
HETATM   62  C40 UNL     1      -3.772  -3.999  -1.339  1.00  0.00           C  
HETATM   63  C41 UNL     1      -2.490  -3.982  -2.132  1.00  0.00           C  
HETATM   64  O11 UNL     1      -4.844  -3.960  -2.261  1.00  0.00           O  
HETATM   65  N11 UNL     1      -3.823  -1.565  -0.976  1.00  0.00           N  
HETATM   66  C42 UNL     1      -4.773  -0.855  -1.706  1.00  0.00           C  
HETATM   67  O12 UNL     1      -4.407  -0.654  -2.954  1.00  0.00           O  
HETATM   68  H1  UNL     1     -10.433  -1.364  -1.418  1.00  0.00           H  
HETATM   69  H2  UNL     1     -10.159  -0.926  -3.141  1.00  0.00           H  
HETATM   70  H3  UNL     1      -9.266  -2.290  -2.394  1.00  0.00           H  
HETATM   71  H4  UNL     1      -8.445   0.519  -2.522  1.00  0.00           H  
HETATM   72  H5  UNL     1      -8.815   0.047  -0.787  1.00  0.00           H  
HETATM   73  H6  UNL     1      -7.146  -1.647  -2.670  1.00  0.00           H  
HETATM   74  H7  UNL     1      -7.230  -3.153  -0.861  1.00  0.00           H  
HETATM   75  H8  UNL     1      -7.089  -1.830   0.330  1.00  0.00           H  
HETATM   76  H9  UNL     1      -8.739  -2.208  -0.422  1.00  0.00           H  
HETATM   77  H10 UNL     1      -6.241   0.602  -2.105  1.00  0.00           H  
HETATM   78  H11 UNL     1      -7.105   0.204   0.408  1.00  0.00           H  
HETATM   79  H12 UNL     1      -4.444   3.121   1.100  1.00  0.00           H  
HETATM   80  H13 UNL     1      -5.780   2.842  -1.628  1.00  0.00           H  
HETATM   81  H14 UNL     1      -4.893   4.275  -1.082  1.00  0.00           H  
HETATM   82  H15 UNL     1      -5.854   5.543   0.858  1.00  0.00           H  
HETATM   83  H16 UNL     1      -7.859   6.398   1.836  1.00  0.00           H  
HETATM   84  H17 UNL     1     -10.893   5.991   1.062  1.00  0.00           H  
HETATM   85  H18 UNL     1     -10.070   3.216   0.088  1.00  0.00           H  
HETATM   86  H19 UNL     1      -7.962   2.352  -0.915  1.00  0.00           H  
HETATM   87  H20 UNL     1      -3.154   1.311  -0.777  1.00  0.00           H  
HETATM   88  H21 UNL     1      -1.106   4.826   0.424  1.00  0.00           H  
HETATM   89  H22 UNL     1      -3.110   5.707   1.687  1.00  0.00           H  
HETATM   90  H23 UNL     1      -3.179   5.693  -0.075  1.00  0.00           H  
HETATM   91  H24 UNL     1      -2.140   2.555   2.089  1.00  0.00           H  
HETATM   92  H25 UNL     1      -2.415   4.142   2.843  1.00  0.00           H  
HETATM   93  H26 UNL     1       1.136   1.340   0.857  1.00  0.00           H  
HETATM   94  H27 UNL     1       2.722   1.512   1.821  1.00  0.00           H  
HETATM   95  H28 UNL     1       2.391  -0.424   2.940  1.00  0.00           H  
HETATM   96  H29 UNL     1       5.113  -0.304   2.497  1.00  0.00           H  
HETATM   97  H30 UNL     1       3.941  -1.544   3.190  1.00  0.00           H  
HETATM   98  H31 UNL     1       6.697  -1.994   2.499  1.00  0.00           H  
HETATM   99  H32 UNL     1       5.477  -3.180   2.976  1.00  0.00           H  
HETATM  100  H33 UNL     1       5.003  -3.844   0.795  1.00  0.00           H  
HETATM  101  H34 UNL     1       6.602  -3.105   0.460  1.00  0.00           H  
HETATM  102  H35 UNL     1       4.476  -2.103  -0.804  1.00  0.00           H  
HETATM  103  H36 UNL     1       7.518  -1.746  -0.880  1.00  0.00           H  
HETATM  104  H37 UNL     1       7.405   1.280  -0.439  1.00  0.00           H  
HETATM  105  H38 UNL     1       8.030   0.382  -2.789  1.00  0.00           H  
HETATM  106  H39 UNL     1       9.401  -0.480  -1.959  1.00  0.00           H  
HETATM  107  H40 UNL     1      10.373   1.608  -1.200  1.00  0.00           H  
HETATM  108  H41 UNL     1       9.288   3.570  -1.092  1.00  0.00           H  
HETATM  109  H42 UNL     1       7.727   2.805  -1.702  1.00  0.00           H  
HETATM  110  H43 UNL     1       8.850   3.596  -2.807  1.00  0.00           H  
HETATM  111  H44 UNL     1      10.358   2.737  -3.704  1.00  0.00           H  
HETATM  112  H45 UNL     1      11.335   1.238  -3.251  1.00  0.00           H  
HETATM  113  H46 UNL     1       9.700   1.119  -4.070  1.00  0.00           H  
HETATM  114  H47 UNL     1       9.130   2.251   1.131  1.00  0.00           H  
HETATM  115  H48 UNL     1      10.808   1.998   2.778  1.00  0.00           H  
HETATM  116  H49 UNL     1      11.488   0.661   1.704  1.00  0.00           H  
HETATM  117  H50 UNL     1      10.860  -1.357   4.589  1.00  0.00           H  
HETATM  118  H51 UNL     1      11.656   0.232   4.694  1.00  0.00           H  
HETATM  119  H52 UNL     1      -0.269  -0.075   2.571  1.00  0.00           H  
HETATM  120  H53 UNL     1      -0.481  -2.403   0.014  1.00  0.00           H  
HETATM  121  H54 UNL     1       0.475  -4.629   1.880  1.00  0.00           H  
HETATM  122  H55 UNL     1       1.454  -3.686   0.716  1.00  0.00           H  
HETATM  123  H56 UNL     1      -0.376  -6.839   0.892  1.00  0.00           H  
HETATM  124  H57 UNL     1      -1.242  -6.584  -0.647  1.00  0.00           H  
HETATM  125  H58 UNL     1      -1.841  -4.442   1.730  1.00  0.00           H  
HETATM  126  H59 UNL     1      -5.019  -2.925  -0.080  1.00  0.00           H  
HETATM  127  H60 UNL     1      -3.850  -4.954  -0.804  1.00  0.00           H  
HETATM  128  H61 UNL     1      -2.113  -5.009  -2.200  1.00  0.00           H  
HETATM  129  H62 UNL     1      -2.711  -3.576  -3.159  1.00  0.00           H  
HETATM  130  H63 UNL     1      -1.752  -3.350  -1.640  1.00  0.00           H  
HETATM  131  H64 UNL     1      -5.017  -4.888  -2.545  1.00  0.00           H  
HETATM  132  H65 UNL     1      -2.854  -1.099  -0.845  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3   71   72
CONECT    3    4    5   73
CONECT    4   74   75   76
CONECT    5    6   66   77
CONECT    6    7   78
CONECT    7    8    8    9
CONECT    9   10   18   79
CONECT   10   11   80   81
CONECT   11   12   12   17
CONECT   12   13   82
CONECT   13   14   14   83
CONECT   14   15   16
CONECT   15   84
CONECT   16   17   17   85
CONECT   17   86
CONECT   18   19   87
CONECT   19   20   20   21
CONECT   21   22   23   88
CONECT   22   89   90
CONECT   23   24   91   92
CONECT   24   25
CONECT   25   26
CONECT   26   27   93   94
CONECT   27   28   50   95
CONECT   28   29   29   30
CONECT   30   31   34
CONECT   31   32   96   97
CONECT   32   33   98   99
CONECT   33   34  100  101
CONECT   34   35  102
CONECT   35   36   36   37
CONECT   37   38  103
CONECT   38   39   43  104
CONECT   39   40  105  106
CONECT   40   41   42  107
CONECT   41  108  109  110
CONECT   42  111  112  113
CONECT   43   44   44   45
CONECT   45   46  114
CONECT   46   47  115  116
CONECT   47   48   49   49
CONECT   48  117  118
CONECT   50   51  119
CONECT   51   52   52   53
CONECT   53   54   58  120
CONECT   54   55  121  122
CONECT   55   56   57   57
CONECT   56  123  124
CONECT   58   59  125
CONECT   59   60   60   61
CONECT   61   62   65  126
CONECT   62   63   64  127
CONECT   63  128  129  130
CONECT   64  131
CONECT   65   66  132
CONECT   66   67   67
END

HMDB0259726
     RDKit          3D
Urofollitropin
132134  0  0  0  0  0  0  0  0999 V2000
   -9.6615   -1.2719   -2.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5494   -0.2974   -1.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2694   -1.1525   -1.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6290   -2.1455   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0708   -0.2974   -1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1749    0.3901   -0.0933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2718    1.2134    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8701    0.8020    1.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6644    2.4927    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4624    3.4013   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7421    3.8689   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7595    5.0073    0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9199    5.4980    1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1222    4.8713    1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3208    5.3315    1.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1082    3.7208    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9408    3.2400   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127    2.2683   -0.3631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654    3.2010   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406    3.1539   -1.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189    4.2391    0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896    5.1918    0.8043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8228    3.6003    2.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688    3.7895    2.5116 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7661    1.9250    3.1407 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944    1.1635    1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -0.3787    2.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355   -0.9873    0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765   -1.1966   -0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7936    2.9468   -1.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3351    1.6905   -3.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0998    0.2592    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6052    1.0669    2.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1038    0.0364    3.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9310   -0.3874    4.2257 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-[({1-[19-amino-13-(butan-2-yl)-6,9,12,15,18-pentahydroxy-7-[(C-hydroxycarbonimidoyl)methyl]-10-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaene-4-carbonyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-N-[(C-hydroxycarbonimidoyl)methyl]-4-methylpentanimidate	Generator
Bravelle	MeSH
Fertinex	MeSH
Follitrin	MeSH
High purity, metrodin	MeSH
Human FSH, urinary	MeSH
Metrodin	MeSH
Metrodin HP	MeSH
Metrodin high purity	MeSH
Neo fertinorm	MeSH
Urinary human FSH	MeSH

Chemical Formula

C₄₂H₆₅N₁₁O₁₂S₂

Average Molecular Weight

980.17

Monoisotopic Molecular Weight

979.425558925

IUPAC Name

2-({1-[19-amino-13-(butan-2-yl)-7-(carbamoylmethyl)-10-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl}formamido)-N-(carbamoylmethyl)-4-methylpentanamide

Traditional Name

follistim

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(N)CSSCC(NC(=O)C(CC(N)=O)NC(=O)C(NC1=O)C(C)O)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(N)=O

InChI Identifier

InChI=1S/C42H65N11O12S2/c1-6-21(4)33-40(63)52-34(22(5)54)41(64)49-28(16-31(44)56)37(60)50-29(19-67-66-18-25(43)35(58)47-27(38(61)51-33)15-23-9-11-24(55)12-10-23)42(65)53-13-7-8-30(53)39(62)48-26(14-20(2)3)36(59)46-17-32(45)57/h9-12,20-22,25-30,33-34,54-55H,6-8,13-19,43H2,1-5H3,(H2,44,56)(H2,45,57)(H,46,59)(H,47,58)(H,48,62)(H,49,64)(H,50,60)(H,51,61)(H,52,63)

InChI Key

ZDRRIRUAESZNIH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Leucine or derivatives
Macrolactam
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Benzenoid
Monocyclic benzene moiety
N-acyl-amine
Fatty amide
Pyrrolidine
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Amino acid or derivatives
Organic disulfide
Carboxamide group
Lactam
Organoheterocyclic compound
Azacycle
Primary amine
Organic oxide
Primary aliphatic amine
Organopnictogen compound
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Amine
Organic oxygen compound
Alcohol
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

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	-0.41	ALOGPS
logP	-4.5	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	7.65	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	376.67 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	245.46 m³·mol⁻¹	ChemAxon
Polarizability	97.96 Å³	ChemAxon
Number of Rings	3	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]+	302.571	32859911
AllCCS	[M+H-H2O]+	303.199	32859911
AllCCS	[M+Na]+	301.757	32859911
AllCCS	[M+NH4]+	301.945	32859911
AllCCS	[M-H]-	278.522	32859911
AllCCS	[M+Na-2H]-	283.815	32859911
AllCCS	[M+HCOO]-	289.624	32859911
DeepCCS	[M+H]+	305.382	30932474
DeepCCS	[M-H]-	303.486	30932474
DeepCCS	[M-2H]-	337.206	30932474
DeepCCS	[M+Na]+	311.304	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

56553

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Urofollitropin (HMDB0259726)

MOL for HMDB0259726 (Urofollitropin)

3D MOL for HMDB0259726 (Urofollitropin)

3D SDF for HMDB0259726 (Urofollitropin)

3D-SDF for HMDB0259726 (Urofollitropin)

PDB for HMDB0259726 (Urofollitropin)

3D PDB for HMDB0259726 (Urofollitropin)

SMILES for HMDB0259726 (Urofollitropin)

INCHI for HMDB0259726 (Urofollitropin)

Structure for HMDB0259726 (Urofollitropin)

3D Structure for HMDB0259726 (Urofollitropin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

NMR Spectra