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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:19:07 UTC

Update Date

2021-09-26 22:58:16 UTC

HMDB ID

HMDB0248148

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Alkergot

Description

Alkergot belongs to the class of organic compounds known as ergopeptines. These are ergoline derivatives that contain a tripeptide structure attached to the basic ergoline ring in the same location as the amide group of the lysergic acid derivatives. Based on a literature review very few articles have been published on Alkergot. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alkergot is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Alkergot 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


  Mrv1652309112103192D          

 43 49  0  0  0  0            999 V2000
    9.9958    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2771    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5670    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1470    1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9869    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8569    2.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8655    3.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5843    3.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1554    3.7702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9923    4.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    4.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8294    3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4366    3.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4280    2.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1381    2.1203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9582    1.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5037    0.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8092    1.9946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1195    0.4127    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
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 40 41  1  0  0  0  0
 26 41  1  0  0  0  0
 40 42  1  0  0  0  0
 14 43  1  0  0  0  0
M  END

HMDB0248148
     RDKit          3D
Alkergot
 88 94  0  0  0  0  0  0  0  0999 V2000
   -3.7948    3.3854    2.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3864   -0.4139   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112103192D          

 43 49  0  0  0  0            999 V2000
    9.9958    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4280    2.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1381    2.1203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9582    1.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5037    0.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8092    1.9946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1195    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8252   -0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1355   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1794    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8500    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6779    2.8837    0.0000 O   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
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  6 15  1  0  0  0  0
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 16 17  2  0  0  0  0
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 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
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 38 39  2  0  0  0  0
 31 39  1  0  0  0  0
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 29 40  1  0  0  0  0
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 14 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248148

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)(C)C1N2C(=O)C(NC(=O)C3CC4C(CC5=CNC6=CC=CC4=C56)N(C)C3)(OC2(O)C2CCCN2C1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H45N5O5/c1-7-31(4,5)27-29(40)37-13-9-12-25(37)33(42)38(27)30(41)32(43-33,18(2)3)35-28(39)20-14-22-21-10-8-11-23-26(21)19(16-34-23)15-24(22)36(6)17-20/h8,10-11,16,18,20,22,24-25,27,34,42H,7,9,12-15,17H2,1-6H3,(H,35,39)

> <INCHI_KEY>
YLXBZBPHTNJZQE-UHFFFAOYSA-N

> <FORMULA>
C33H45N5O5

> <MOLECULAR_WEIGHT>
591.753

> <EXACT_MASS>
591.342069569

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
63.71309503927388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-hydroxy-7-(2-methylbutan-2-yl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.8816631099609062

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.773615487443603

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.713270286067514

> <JCHEM_PKA_STRONGEST_BASIC>
8.39484023281892

> <JCHEM_POLAR_SURFACE_AREA>
118.21000000000001

> <JCHEM_REFRACTIVITY>
161.65570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-hydroxy-4-isopropyl-7-(2-methylbutan-2-yl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248148
     RDKit          3D
Alkergot
 88 94  0  0  0  0  0  0  0  0999 V2000
   -3.7948    3.3854    2.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834    2.4557    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5239    1.3632    1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6790    0.4900    2.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8601    2.1135    0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158    0.6384   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3864   -0.4139   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5841   -0.0950   -0.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9959   -1.7452   -0.1056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8404   -2.9411    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0223   -3.9639   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6244   -3.3954   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6619   -2.2136    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9082   -4.1405   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4149   -3.1038   -1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907   -2.6648    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3014   -2.1393   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6704    0.6945   -1.1601 H   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      18.659   3.902   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.317   3.146   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.992   3.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.208   2.604   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.776   5.255   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.666   4.714   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.682   6.254   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      16.024   7.010   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      13.357   7.038   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      13.052   8.547   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.523   8.724   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.881   7.324   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.015   6.282   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.999   4.742   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      13.324   3.958   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      12.989   2.455   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      14.007   1.300   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.455   2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.844   3.723   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.423   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.740  -0.027   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.074   0.028   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      10.122   1.540   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       8.788   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.788   3.850   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.453  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.120  -0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.655  -0.476   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -0.250   0.770   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       0.655   2.016   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.335   3.522   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.479   4.553   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.944   4.077   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.453   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       6.121  -0.770   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       7.454  -0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.121  -2.310   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.599   5.383   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7   15                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   19   43                                             
CONECT   15   14    6   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   23                                             
CONECT   19   18   14                                                       
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   41                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   38                                                  
CONECT   29   28   30   40                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   28   39                                                  
CONECT   39   38   31   34                                                  
CONECT   40   29   41   42                                                  
CONECT   41   40   26                                                       
CONECT   42   40                                                            
CONECT   43   14                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   98    0
END

COMPND    HMDB0248148
HETATM    1  C1  UNL     1      -3.795   3.385   2.351  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.483   2.456   1.220  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.524   1.363   1.039  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.679   0.490   2.237  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.860   2.114   0.887  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.316   0.638  -0.251  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.386  -0.414  -0.333  1.00  0.00           C  
HETATM    8  O1  UNL     1      -6.584  -0.095  -0.596  1.00  0.00           O  
HETATM    9  N1  UNL     1      -4.996  -1.745  -0.106  1.00  0.00           N  
HETATM   10  C8  UNL     1      -5.840  -2.941   0.011  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.022  -3.964  -0.726  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.624  -3.395  -0.891  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.662  -2.214   0.061  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.586  -1.234  -0.123  1.00  0.00           C  
HETATM   15  O2  UNL     1      -1.754  -1.160   1.000  1.00  0.00           O  
HETATM   16  O3  UNL     1      -1.721  -1.591  -1.186  1.00  0.00           O  
HETATM   17  C13 UNL     1      -0.971  -0.476  -1.462  1.00  0.00           C  
HETATM   18  N2  UNL     1       0.310  -0.425  -0.841  1.00  0.00           N  
HETATM   19  C14 UNL     1       1.342  -1.337  -1.084  1.00  0.00           C  
HETATM   20  O4  UNL     1       1.096  -2.270  -1.923  1.00  0.00           O  
HETATM   21  C15 UNL     1       2.670  -1.301  -0.455  1.00  0.00           C  
HETATM   22  C16 UNL     1       3.427  -0.021  -0.742  1.00  0.00           C  
HETATM   23  C17 UNL     1       3.996   0.598   0.489  1.00  0.00           C  
HETATM   24  C18 UNL     1       4.980   1.643   0.079  1.00  0.00           C  
HETATM   25  C19 UNL     1       4.526   2.827  -0.450  1.00  0.00           C  
HETATM   26  C20 UNL     1       5.442   3.807  -0.818  1.00  0.00           C  
HETATM   27  C21 UNL     1       6.815   3.594  -0.653  1.00  0.00           C  
HETATM   28  C22 UNL     1       7.262   2.397  -0.119  1.00  0.00           C  
HETATM   29  N3  UNL     1       8.443   1.835   0.185  1.00  0.00           N  
HETATM   30  C23 UNL     1       8.264   0.600   0.700  1.00  0.00           C  
HETATM   31  C24 UNL     1       6.897   0.360   0.727  1.00  0.00           C  
HETATM   32  C25 UNL     1       6.322   1.479   0.221  1.00  0.00           C  
HETATM   33  C26 UNL     1       6.035  -0.759   1.142  1.00  0.00           C  
HETATM   34  C27 UNL     1       4.616  -0.388   1.440  1.00  0.00           C  
HETATM   35  N4  UNL     1       3.859  -1.591   1.591  1.00  0.00           N  
HETATM   36  C28 UNL     1       4.546  -2.808   1.325  1.00  0.00           C  
HETATM   37  C29 UNL     1       2.545  -1.476   1.064  1.00  0.00           C  
HETATM   38  C30 UNL     1      -0.872  -0.364  -2.990  1.00  0.00           C  
HETATM   39  C31 UNL     1      -2.325  -0.235  -3.468  1.00  0.00           C  
HETATM   40  C32 UNL     1      -0.103   0.876  -3.344  1.00  0.00           C  
HETATM   41  C33 UNL     1      -1.838   0.683  -1.051  1.00  0.00           C  
HETATM   42  O5  UNL     1      -1.534   1.892  -1.215  1.00  0.00           O  
HETATM   43  N5  UNL     1      -3.011   0.103  -0.470  1.00  0.00           N  
HETATM   44  H1  UNL     1      -3.959   4.448   2.006  1.00  0.00           H  
HETATM   45  H2  UNL     1      -2.897   3.381   3.035  1.00  0.00           H  
HETATM   46  H3  UNL     1      -4.647   3.113   2.972  1.00  0.00           H  
HETATM   47  H4  UNL     1      -2.513   1.933   1.351  1.00  0.00           H  
HETATM   48  H5  UNL     1      -3.515   3.060   0.284  1.00  0.00           H  
HETATM   49  H6  UNL     1      -4.059  -0.397   2.281  1.00  0.00           H  
HETATM   50  H7  UNL     1      -4.449   1.095   3.143  1.00  0.00           H  
HETATM   51  H8  UNL     1      -5.745   0.158   2.384  1.00  0.00           H  
HETATM   52  H9  UNL     1      -6.119   2.243  -0.198  1.00  0.00           H  
HETATM   53  H10 UNL     1      -5.823   3.116   1.311  1.00  0.00           H  
HETATM   54  H11 UNL     1      -6.698   1.500   1.302  1.00  0.00           H  
HETATM   55  H12 UNL     1      -4.615   1.372  -1.063  1.00  0.00           H  
HETATM   56  H13 UNL     1      -6.838  -2.780  -0.407  1.00  0.00           H  
HETATM   57  H14 UNL     1      -5.909  -3.163   1.095  1.00  0.00           H  
HETATM   58  H15 UNL     1      -5.513  -4.129  -1.710  1.00  0.00           H  
HETATM   59  H16 UNL     1      -5.024  -4.893  -0.117  1.00  0.00           H  
HETATM   60  H17 UNL     1      -2.908  -4.140  -0.511  1.00  0.00           H  
HETATM   61  H18 UNL     1      -3.415  -3.104  -1.929  1.00  0.00           H  
HETATM   62  H19 UNL     1      -3.591  -2.665   1.093  1.00  0.00           H  
HETATM   63  H20 UNL     1      -2.125  -1.761   1.711  1.00  0.00           H  
HETATM   64  H21 UNL     1       0.509   0.352  -0.145  1.00  0.00           H  
HETATM   65  H22 UNL     1       3.301  -2.139  -0.805  1.00  0.00           H  
HETATM   66  H23 UNL     1       4.192  -0.144  -1.536  1.00  0.00           H  
HETATM   67  H24 UNL     1       2.670   0.694  -1.160  1.00  0.00           H  
HETATM   68  H25 UNL     1       3.183   1.129   1.023  1.00  0.00           H  
HETATM   69  H26 UNL     1       3.479   3.027  -0.593  1.00  0.00           H  
HETATM   70  H27 UNL     1       5.112   4.760  -1.242  1.00  0.00           H  
HETATM   71  H28 UNL     1       7.551   4.337  -0.929  1.00  0.00           H  
HETATM   72  H29 UNL     1       9.359   2.310   0.034  1.00  0.00           H  
HETATM   73  H30 UNL     1       8.985  -0.123   1.047  1.00  0.00           H  
HETATM   74  H31 UNL     1       6.121  -1.535   0.350  1.00  0.00           H  
HETATM   75  H32 UNL     1       6.476  -1.153   2.094  1.00  0.00           H  
HETATM   76  H33 UNL     1       4.635   0.090   2.467  1.00  0.00           H  
HETATM   77  H34 UNL     1       4.761  -3.039   0.282  1.00  0.00           H  
HETATM   78  H35 UNL     1       3.863  -3.639   1.677  1.00  0.00           H  
HETATM   79  H36 UNL     1       5.455  -2.906   1.945  1.00  0.00           H  
HETATM   80  H37 UNL     1       2.055  -0.582   1.443  1.00  0.00           H  
HETATM   81  H38 UNL     1       1.975  -2.413   1.228  1.00  0.00           H  
HETATM   82  H39 UNL     1      -0.489  -1.283  -3.436  1.00  0.00           H  
HETATM   83  H40 UNL     1      -2.412  -0.554  -4.517  1.00  0.00           H  
HETATM   84  H41 UNL     1      -2.911  -0.937  -2.837  1.00  0.00           H  
HETATM   85  H42 UNL     1      -2.670   0.817  -3.313  1.00  0.00           H  
HETATM   86  H43 UNL     1       0.475   1.232  -2.473  1.00  0.00           H  
HETATM   87  H44 UNL     1      -0.828   1.650  -3.722  1.00  0.00           H  
HETATM   88  H45 UNL     1       0.606   0.724  -4.190  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   47   48
CONECT    3    4    5    6
CONECT    4   49   50   51
CONECT    5   52   53   54
CONECT    6    7   43   55
CONECT    7    8    8    9
CONECT    9   10   13
CONECT   10   11   56   57
CONECT   11   12   58   59
CONECT   12   13   60   61
CONECT   13   14   62
CONECT   14   15   16   43
CONECT   15   63
CONECT   16   17
CONECT   17   18   38   41
CONECT   18   19   64
CONECT   19   20   20   21
CONECT   21   22   37   65
CONECT   22   23   66   67
CONECT   23   24   34   68
CONECT   24   25   25   32
CONECT   25   26   69
CONECT   26   27   27   70
CONECT   27   28   71
CONECT   28   29   32   32
CONECT   29   30   72
CONECT   30   31   31   73
CONECT   31   32   33
CONECT   33   34   74   75
CONECT   34   35   76
CONECT   35   36   37
CONECT   36   77   78   79
CONECT   37   80   81
CONECT   38   39   40   82
CONECT   39   83   84   85
CONECT   40   86   87   88
CONECT   41   42   42   43
END

HMDB0248148
     RDKit          3D
Alkergot
 88 94  0  0  0  0  0  0  0  0999 V2000
   -3.7948    3.3854    2.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834    2.4557    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5239    1.3632    1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6790    0.4900    2.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8601    2.1135    0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158    0.6384   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3864   -0.4139   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5841   -0.0950   -0.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9959   -1.7452   -0.1056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8404   -2.9411    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0223   -3.9639   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6244   -3.3954   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6619   -2.2136    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -1.2342   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544   -1.1603    1.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208   -1.5906   -1.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -0.4762   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100   -0.4247   -0.8412 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423   -1.3366   -1.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960   -2.2697   -1.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6704   -1.3007   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265   -0.0209   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9962    0.5984    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9798    1.6428    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5257    2.8265   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4422    3.8074   -0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8150    3.5938   -0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2623    2.3974   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4434    1.8351    0.1849 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2642    0.6001    0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8973    0.3602    0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3221    1.4785    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0348   -0.7586    1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160   -0.3877    1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591   -1.5911    1.5911 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462   -2.8083    1.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450   -1.4763    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8725   -0.3641   -2.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248   -0.2345   -3.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034    0.8765   -3.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383    0.6832   -1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338    1.8919   -1.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110    0.1035   -0.4695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9591    4.4478    2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973    3.3810    3.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6467    3.1131    2.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130    1.9332    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5153    3.0603    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0592   -0.3968    2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494    1.0947    3.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7453    0.1576    2.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1187    2.2430   -0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8229    3.1156    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6978    1.5000    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6153    1.3723   -1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8384   -2.7805   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9091   -3.1626    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5125   -4.1285   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0236   -4.8926   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9082   -4.1405   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4149   -3.1038   -1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907   -2.6648    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250   -1.7608    1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5095    0.3523   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014   -2.1393   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -0.1442   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6704    0.6945   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829    1.1286    1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    3.0268   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124    4.7600   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5514    4.3367   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3595    2.3096    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9847   -0.1232    1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1213   -1.5354    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4757   -1.1527    2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353    0.0902    2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7615   -3.0394    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632   -3.6392    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550   -2.9060    1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553   -0.5818    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753   -2.4130    1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889   -1.2826   -3.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119   -0.5544   -4.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110   -0.9370   -2.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6699    0.8171   -3.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745    1.2317   -2.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8280    1.6500   -3.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060    0.7243   -4.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
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 13  9  1  0
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 37 21  1  0
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  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  4 49  1  0
  4 50  1  0
  4 51  1  0
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 40 88  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₄₅N₅O₅

Average Molecular Weight

591.753

Monoisotopic Molecular Weight

591.342069569

IUPAC Name

N-[2-hydroxy-7-(2-methylbutan-2-yl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide

Traditional Name

N-[2-hydroxy-4-isopropyl-7-(2-methylbutan-2-yl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide

CAS Registry Number

Not Available

SMILES

CCC(C)(C)C1N2C(=O)C(NC(=O)C3CC4C(CC5=CNC6=CC=CC4=C56)N(C)C3)(OC2(O)C2CCCN2C1=O)C(C)C

InChI Identifier

InChI=1S/C33H45N5O5/c1-7-31(4,5)27-29(40)37-13-9-12-25(37)33(42)38(27)30(41)32(43-33,18(2)3)35-28(39)20-14-22-21-10-8-11-23-26(21)19(16-34-23)15-24(22)36(6)17-20/h8,10-11,16,18,20,22,24-25,27,34,42H,7,9,12-15,17H2,1-6H3,(H,35,39)

InChI Key

YLXBZBPHTNJZQE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergopeptines. These are ergoline derivatives that contain a tripeptide structure attached to the basic ergoline ring in the same location as the amide group of the lysergic acid derivatives.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Ergoline and derivatives

Sub Class

Lysergic acids and derivatives

Direct Parent

Ergopeptines

Alternative Parents

Substituents

Ergopeptine
Hybrid peptide
Alpha-dipeptide
Lysergic acid amide
Indoloquinoline
Benzoquinoline
Quinoline-3-carboxamide
N-acyl-alpha amino acid or derivatives
Pyrroloquinoline
Alpha-amino acid or derivatives
Quinoline
3-alkylindole
Indole
Indole or derivatives
Isoindole or derivatives
3-piperidinecarboxamide
Piperidinecarboxamide
N-alkylpiperazine
Aralkylamine
Benzenoid
Piperidine
1,4-diazinane
Piperazine
Oxazolidinone
Tertiary carboxylic acid amide
Pyrrolidine
Pyrrole
Heteroaromatic compound
Oxazolidine
Tertiary amine
Secondary carboxylic acid amide
Tertiary aliphatic amine
Carboxamide group
Lactam
Amino acid or derivatives
Orthocarboxylic acid derivative
Alkanolamine
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Oxacycle
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Organonitrogen compound
Organooxygen 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	3.82	ALOGPS
logP	3.88	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	9.71	ChemAxon
pKa (Strongest Basic)	8.39	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	118.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	161.66 m³·mol⁻¹	ChemAxon
Polarizability	63.71 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	241.507	30932474
DeepCCS	[M-H]-	239.612	30932474
DeepCCS	[M-2H]-	272.853	30932474
DeepCCS	[M+Na]+	247.227	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alkergot	CCC(C)(C)C1N2C(=O)C(NC(=O)C3CC4C(CC5=CNC6=CC=CC4=C56)N(C)C3)(OC2(O)C2CCCN2C1=O)C(C)C	4747.3	Standard polar	33892256
Alkergot	CCC(C)(C)C1N2C(=O)C(NC(=O)C3CC4C(CC5=CNC6=CC=CC4=C56)N(C)C3)(OC2(O)C2CCCN2C1=O)C(C)C	4084.3	Standard non polar	33892256
Alkergot	CCC(C)(C)C1N2C(=O)C(NC(=O)C3CC4C(CC5=CNC6=CC=CC4=C56)N(C)C3)(OC2(O)C2CCCN2C1=O)C(C)C	4973.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alkergot,2TMS,isomer #1	CCC(C)(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	4435.1	Semi standard non polar	33892256
Alkergot,2TMS,isomer #1	CCC(C)(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	4656.2	Standard non polar	33892256
Alkergot,2TMS,isomer #1	CCC(C)(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	5550.9	Standard polar	33892256
Alkergot,2TMS,isomer #2	CCC(C)(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(NC(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)(C(C)C)C(=O)N12	4480.7	Semi standard non polar	33892256
Alkergot,2TMS,isomer #2	CCC(C)(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(NC(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)(C(C)C)C(=O)N12	4551.4	Standard non polar	33892256
Alkergot,2TMS,isomer #2	CCC(C)(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(NC(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)(C(C)C)C(=O)N12	5533.1	Standard polar	33892256
Alkergot,2TMS,isomer #3	CCC(C)(C)C1C(=O)N2CCCC2C2(O)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	4432.5	Semi standard non polar	33892256
Alkergot,2TMS,isomer #3	CCC(C)(C)C1C(=O)N2CCCC2C2(O)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	4593.9	Standard non polar	33892256
Alkergot,2TMS,isomer #3	CCC(C)(C)C1C(=O)N2CCCC2C2(O)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	5590.9	Standard polar	33892256
Alkergot,3TMS,isomer #1	CCC(C)(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	4454.9	Semi standard non polar	33892256
Alkergot,3TMS,isomer #1	CCC(C)(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	4582.2	Standard non polar	33892256
Alkergot,3TMS,isomer #1	CCC(C)(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	5325.1	Standard polar	33892256
Alkergot,2TBDMS,isomer #1	CCC(C)(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C(C)(C)C)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12	4818.4	Semi standard non polar	33892256
Alkergot,2TBDMS,isomer #1	CCC(C)(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C(C)(C)C)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12	5091.9	Standard non polar	33892256
Alkergot,2TBDMS,isomer #1	CCC(C)(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C(C)(C)C)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12	5588.8	Standard polar	33892256
Alkergot,2TBDMS,isomer #2	CCC(C)(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C(C)(C)C)OC(NC(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C(C)(C)C)CC4N(C)C3)(C(C)C)C(=O)N12	4849.2	Semi standard non polar	33892256
Alkergot,2TBDMS,isomer #2	CCC(C)(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C(C)(C)C)OC(NC(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C(C)(C)C)CC4N(C)C3)(C(C)C)C(=O)N12	4964.9	Standard non polar	33892256
Alkergot,2TBDMS,isomer #2	CCC(C)(C)C1C(=O)N2CCCC2C2(O[Si](C)(C)C(C)(C)C)OC(NC(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C(C)(C)C)CC4N(C)C3)(C(C)C)C(=O)N12	5595.7	Standard polar	33892256
Alkergot,2TBDMS,isomer #3	CCC(C)(C)C1C(=O)N2CCCC2C2(O)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C(C)(C)C)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12	4804.4	Semi standard non polar	33892256
Alkergot,2TBDMS,isomer #3	CCC(C)(C)C1C(=O)N2CCCC2C2(O)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C(C)(C)C)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12	4998.0	Standard non polar	33892256
Alkergot,2TBDMS,isomer #3	CCC(C)(C)C1C(=O)N2CCCC2C2(O)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C(C)(C)C)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12	5642.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alkergot GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alkergot GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alkergot GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alkergot GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alkergot GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alkergot GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alkergot 40V, Positive-QTOF	splash10-00di-0090000000-5b5fea049f0899bf387f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alkergot 20V, Positive-QTOF	splash10-006x-0021090000-ddd69b2318c9d78a8d40	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alkergot 50V, Positive-QTOF	splash10-00di-0390000000-c92f370ebe2204320b3c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alkergot 10V, Positive-QTOF	splash10-0006-0000090000-64c2cd0e98f28427cfd8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alkergot 20V, Positive-QTOF	splash10-006x-0021090000-c68c36e29461297aa857	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alkergot 40V, Positive-QTOF	splash10-00di-0091000000-fdf15c73125a4f334730	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alkergot 30V, Positive-QTOF	splash10-00di-0092000000-b4ca5646a9eef717634d	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alkergot 10V, Positive-QTOF	splash10-0006-0000090000-44cdb3ea51d12fdc6e48	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alkergot 20V, Positive-QTOF	splash10-0f6y-0030090000-221abad1b4f3903fe8e1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alkergot 40V, Positive-QTOF	splash10-004i-2290200000-fbcdef38d0ad69746764	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alkergot 10V, Negative-QTOF	splash10-0006-0000090000-82640dbe8649b065fc84	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alkergot 20V, Negative-QTOF	splash10-0006-0007090000-52e4c87f5ff13614675f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alkergot 40V, Negative-QTOF	splash10-0006-4292030000-385014def4de0c81d6ed	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

515264

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ergoloid

METLIN ID

Not Available

PubChem Compound

592735

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 Alkergot (HMDB0248148)

MOL for HMDB0248148 (Alkergot)

3D MOL for HMDB0248148 (Alkergot)

3D SDF for HMDB0248148 (Alkergot)

3D-SDF for HMDB0248148 (Alkergot)

PDB for HMDB0248148 (Alkergot)

3D PDB for HMDB0248148 (Alkergot)

SMILES for HMDB0248148 (Alkergot)

INCHI for HMDB0248148 (Alkergot)

Structure for HMDB0248148 (Alkergot)

3D Structure for HMDB0248148 (Alkergot)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra