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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:33:24 UTC

Update Date

2021-09-26 22:52:06 UTC

HMDB ID

HMDB0244394

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione

Description

1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione belongs to the class of organic compounds known as azasteroids and derivatives. These are steroid derivatives in which one carbon atom in the steroidal skeleton has been substituted with a nitrogen atom. Based on a literature review very few articles have been published on 1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(6-((3-methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1h-pyrrole-2,5-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione 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

  Mrv1533004241523252D          

 34 38  0  0  0  0            999 V2000
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M  END

HMDB0259371
     RDKit          3D
1-[6-((17beta-3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl]-1H-pyrrole-2,...
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M  END

  Mrv1533004241523252D          

 34 38  0  0  0  0            999 V2000
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  2 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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244394

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1)C1CCC3(C)C(CCC3C1CC2)NCCCCCCN1C(=O)C=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H40N2O3/c1-29-16-15-23-22-10-8-21(34-2)19-20(22)7-9-24(23)25(29)11-12-26(29)30-17-5-3-4-6-18-31-27(32)13-14-28(31)33/h8,10,13-14,19,23-26,30H,3-7,9,11-12,15-18H2,1-2H3

> <INCHI_KEY>
LUFAORPFSVMJIW-UHFFFAOYSA-N

> <FORMULA>
C29H40N2O3

> <MOLECULAR_WEIGHT>
464.65

> <EXACT_MASS>
464.303893156

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
55.740997134054126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[6-({5-methoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-yl}amino)hexyl]-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
5.0998019186666665

> <ALOGPS_LOGS>
-6.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.961227721044974

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
135.81019999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[6-({5-methoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-yl}amino)hexyl]pyrrole-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259371
     RDKit          3D
1-[6-((17beta-3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl]-1H-pyrrole-2,...
 74 78  0  0  0  0  0  0  0  0999 V2000
    8.1965   -3.2983   -0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9677   -3.8119   -0.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985   -2.9377   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828   -3.4120    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045   -2.5656    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6863   -1.2007    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.7230   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9736   -1.6000   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151    0.7124   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7555    1.2808   -1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    1.0882    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855   -0.3358    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084   -0.7013   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2249    0.1977   -0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932    1.6332   -0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841    1.9358   -2.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4825    2.5663   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017    1.9640   -0.1606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309    2.9733    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542    2.5624    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4538    1.4509    1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7803    0.1556    1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239   -0.4263   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5487   -0.8055   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9365   -1.8500    0.3865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7800   -3.2535    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2849   -3.6925   -1.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2793   -4.0296    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7186   -3.2192    2.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5191   -1.8372    1.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8283   -0.8130    2.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558    2.8130    1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    2.2266    1.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7680    2.0646    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9970   -4.0541   -0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4888   -2.3915   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0697   -2.9353   -1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -4.4713    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -2.9784    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162   -1.1986   -0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7921    0.8224   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5772    1.2559    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    0.6206   -1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901    2.3377   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    1.3228    1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339   -0.4821    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0850   -1.7388   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870   -0.7178   -1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4911   -0.0295   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -0.0710    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174    1.0600   -2.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948    2.7491   -2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2146    2.2311   -2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279    3.5141   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385    1.7938   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6941    3.8837   -0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3513    3.3795    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7887    3.4366    0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4972    2.3566   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5641    1.3537    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790    1.7686    2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452   -0.5814    1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6944    0.2667    1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163   -1.3771   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7850    0.1912   -1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2409    0.0672   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6560   -1.2045   -1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2789   -5.1087    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1542   -3.4639    3.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941    3.8980    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450    2.2377    2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640    1.2186    2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449    2.8994    2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1496    3.0271   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 17 32  1  0
 32 33  1  0
 33 34  1  0
  8  3  1  0
 34 11  1  0
 12  6  1  0
 34 15  1  0
 30 25  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 28 68  1  0
 29 69  1  0
 32 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 34 74  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -8.248  -3.907   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.392  -2.877   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.868  -4.341   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.375  -4.661   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.405  -3.517   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.929  -2.052   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.423  -1.732   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.653  -0.399   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.146  -0.719   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.986  -2.250   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -6.652  -3.020   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -5.318  -2.250   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.984  -3.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.651  -2.250   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.317  -3.020   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.017  -2.250   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.350  -3.020   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       2.684  -2.250   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.845  -0.719   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.700   0.312   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.351  -0.399   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.121  -1.732   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.091  -2.877   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.411  -4.383   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -12.960  -0.908   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -14.466  -1.228   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -14.942  -2.693   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.911  -3.837   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -14.387  -5.302   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -15.894  -5.622   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -16.924  -4.478   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -16.448  -3.013   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -18.430  -4.798   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -18.906  -6.262   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    5    7   25                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    2   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23                                                            
CONECT   25    6   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27    5   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31   27                                                       
CONECT   33   31   34                                                       
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0244394
HETATM    1  C1  UNL     1      -9.543  -1.455  -1.741  1.00  0.00           C  
HETATM    2  O1  UNL     1      -9.100  -0.169  -1.426  1.00  0.00           O  
HETATM    3  C2  UNL     1      -7.783   0.085  -1.022  1.00  0.00           C  
HETATM    4  C3  UNL     1      -7.362   1.356  -0.713  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.064   1.586  -0.318  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.127   0.577  -0.210  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.567  -0.689  -0.523  1.00  0.00           C  
HETATM    8  C7  UNL     1      -6.863  -0.941  -0.921  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.626  -1.832  -0.436  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.680  -1.540   0.736  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.881  -0.334   0.326  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.768   0.907   0.216  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.039   1.819  -0.738  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.547   1.585  -0.701  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.074   1.232   0.692  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.224   2.458   1.541  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.419   0.900   0.669  1.00  0.00           C  
HETATM   18  N1  UNL     1       0.840   0.630  -0.626  1.00  0.00           N  
HETATM   19  C17 UNL     1       1.923  -0.138  -0.988  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.332   0.316  -0.792  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.793   0.585   0.583  1.00  0.00           C  
HETATM   22  C20 UNL     1       5.193   1.046   0.793  1.00  0.00           C  
HETATM   23  C21 UNL     1       6.356   0.219   0.514  1.00  0.00           C  
HETATM   24  C22 UNL     1       6.664  -0.320  -0.826  1.00  0.00           C  
HETATM   25  N2  UNL     1       7.983  -1.009  -0.681  1.00  0.00           N  
HETATM   26  C23 UNL     1       9.241  -0.440  -0.877  1.00  0.00           C  
HETATM   27  O2  UNL     1       9.504   0.741  -1.219  1.00  0.00           O  
HETATM   28  C24 UNL     1      10.245  -1.479  -0.609  1.00  0.00           C  
HETATM   29  C25 UNL     1       9.643  -2.611  -0.270  1.00  0.00           C  
HETATM   30  C26 UNL     1       8.194  -2.352  -0.304  1.00  0.00           C  
HETATM   31  O3  UNL     1       7.305  -3.218  -0.035  1.00  0.00           O  
HETATM   32  C27 UNL     1       0.495  -0.240   1.647  1.00  0.00           C  
HETATM   33  C28 UNL     1      -0.728  -1.067   1.309  1.00  0.00           C  
HETATM   34  C29 UNL     1      -1.769   0.027   1.247  1.00  0.00           C  
HETATM   35  H1  UNL     1     -10.664  -1.483  -1.720  1.00  0.00           H  
HETATM   36  H2  UNL     1      -9.199  -2.251  -1.070  1.00  0.00           H  
HETATM   37  H3  UNL     1      -9.270  -1.694  -2.791  1.00  0.00           H  
HETATM   38  H4  UNL     1      -8.069   2.160  -0.786  1.00  0.00           H  
HETATM   39  H5  UNL     1      -5.782   2.624  -0.084  1.00  0.00           H  
HETATM   40  H6  UNL     1      -7.197  -1.948  -1.165  1.00  0.00           H  
HETATM   41  H7  UNL     1      -4.050  -1.852  -1.394  1.00  0.00           H  
HETATM   42  H8  UNL     1      -5.143  -2.796  -0.305  1.00  0.00           H  
HETATM   43  H9  UNL     1      -4.309  -1.368   1.616  1.00  0.00           H  
HETATM   44  H10 UNL     1      -3.005  -2.391   0.821  1.00  0.00           H  
HETATM   45  H11 UNL     1      -2.450  -0.550  -0.672  1.00  0.00           H  
HETATM   46  H12 UNL     1      -3.816   1.316   1.245  1.00  0.00           H  
HETATM   47  H13 UNL     1      -3.319   2.857  -0.547  1.00  0.00           H  
HETATM   48  H14 UNL     1      -3.392   1.555  -1.756  1.00  0.00           H  
HETATM   49  H15 UNL     1      -1.205   0.871  -1.476  1.00  0.00           H  
HETATM   50  H16 UNL     1      -1.064   2.556  -0.962  1.00  0.00           H  
HETATM   51  H17 UNL     1      -2.131   3.026   1.366  1.00  0.00           H  
HETATM   52  H18 UNL     1      -0.316   3.098   1.340  1.00  0.00           H  
HETATM   53  H19 UNL     1      -1.160   2.118   2.609  1.00  0.00           H  
HETATM   54  H20 UNL     1       0.991   1.751   1.109  1.00  0.00           H  
HETATM   55  H21 UNL     1       0.797   1.500  -1.198  1.00  0.00           H  
HETATM   56  H22 UNL     1       1.895  -1.209  -0.620  1.00  0.00           H  
HETATM   57  H23 UNL     1       1.836  -0.315  -2.125  1.00  0.00           H  
HETATM   58  H24 UNL     1       3.994  -0.455  -1.264  1.00  0.00           H  
HETATM   59  H25 UNL     1       3.543   1.234  -1.434  1.00  0.00           H  
HETATM   60  H26 UNL     1       3.150   1.404   1.046  1.00  0.00           H  
HETATM   61  H27 UNL     1       3.679  -0.335   1.227  1.00  0.00           H  
HETATM   62  H28 UNL     1       5.306   1.393   1.890  1.00  0.00           H  
HETATM   63  H29 UNL     1       5.328   2.085   0.282  1.00  0.00           H  
HETATM   64  H30 UNL     1       6.326  -0.695   1.228  1.00  0.00           H  
HETATM   65  H31 UNL     1       7.319   0.713   0.921  1.00  0.00           H  
HETATM   66  H32 UNL     1       6.713   0.480  -1.577  1.00  0.00           H  
HETATM   67  H33 UNL     1       5.981  -1.145  -1.184  1.00  0.00           H  
HETATM   68  H34 UNL     1      11.305  -1.300  -0.688  1.00  0.00           H  
HETATM   69  H35 UNL     1      10.075  -3.562  -0.009  1.00  0.00           H  
HETATM   70  H36 UNL     1       1.413  -0.808   1.665  1.00  0.00           H  
HETATM   71  H37 UNL     1       0.332   0.185   2.673  1.00  0.00           H  
HETATM   72  H38 UNL     1      -1.015  -1.777   2.086  1.00  0.00           H  
HETATM   73  H39 UNL     1      -0.650  -1.512   0.289  1.00  0.00           H  
HETATM   74  H40 UNL     1      -2.162   0.283   2.255  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   38
CONECT    5    6    6   39
CONECT    6    7   12
CONECT    7    8    8    9
CONECT    8   40
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   34   45
CONECT   12   13   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   17   34
CONECT   16   51   52   53
CONECT   17   18   32   54
CONECT   18   19   55
CONECT   19   20   56   57
CONECT   20   21   58   59
CONECT   21   22   60   61
CONECT   22   23   62   63
CONECT   23   24   64   65
CONECT   24   25   66   67
CONECT   25   26   30
CONECT   26   27   27   28
CONECT   28   29   29   68
CONECT   29   30   69
CONECT   30   31   31
CONECT   32   33   70   71
CONECT   33   34   72   73
CONECT   34   74
END

HMDB0259371
     RDKit          3D
1-[6-((17beta-3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl]-1H-pyrrole-2,...
 74 78  0  0  0  0  0  0  0  0999 V2000
    8.1965   -3.2983   -0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9677   -3.8119   -0.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985   -2.9377   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828   -3.4120    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045   -2.5656    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6863   -1.2007    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.7230   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9736   -1.6000   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151    0.7124   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7555    1.2808   -1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    1.0882    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855   -0.3358    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084   -0.7013   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2249    0.1977   -0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932    1.6332   -0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841    1.9358   -2.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4825    2.5663   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017    1.9640   -0.1606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309    2.9733    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542    2.5624    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4538    1.4509    1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7803    0.1556    1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239   -0.4263   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5487   -0.8055   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9365   -1.8500    0.3865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7800   -3.2535    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2849   -3.6925   -1.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2793   -4.0296    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7186   -3.2192    2.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5191   -1.8372    1.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8283   -0.8130    2.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558    2.8130    1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    2.2266    1.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7680    2.0646    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9970   -4.0541   -0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4888   -2.3915   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0697   -2.9353   -1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -4.4713    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -2.9784    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162   -1.1986   -0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7921    0.8224   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5772    1.2559    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    0.6206   -1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901    2.3377   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    1.3228    1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339   -0.4821    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0850   -1.7388   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870   -0.7178   -1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4911   -0.0295   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -0.0710    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174    1.0600   -2.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948    2.7491   -2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2146    2.2311   -2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279    3.5141   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385    1.7938   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6941    3.8837   -0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3513    3.3795    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7887    3.4366    0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4972    2.3566   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5641    1.3537    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790    1.7686    2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452   -0.5814    1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6944    0.2667    1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163   -1.3771   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7850    0.1912   -1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2409    0.0672   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6560   -1.2045   -1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2789   -5.1087    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1542   -3.4639    3.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941    3.8980    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450    2.2377    2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640    1.2186    2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449    2.8994    2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1496    3.0271   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 17 32  1  0
 32 33  1  0
 33 34  1  0
  8  3  1  0
 34 11  1  0
 12  6  1  0
 34 15  1  0
 30 25  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 28 68  1  0
 29 69  1  0
 32 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 34 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione	MeSH

Chemical Formula

C₂₉H₄₀N₂O₃

Average Molecular Weight

464.65

Monoisotopic Molecular Weight

464.303893156

IUPAC Name

1-[6-({5-methoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-yl}amino)hexyl]-2,5-dihydro-1H-pyrrole-2,5-dione

Traditional Name

1-[6-({5-methoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-yl}amino)hexyl]pyrrole-2,5-dione

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1)C1CCC3(C)C(CCC3C1CC2)NCCCCCCN1C(=O)C=CC1=O

InChI Identifier

InChI=1S/C29H40N2O3/c1-29-16-15-23-22-10-8-21(34-2)19-20(22)7-9-24(23)25(29)11-12-26(29)30-17-5-3-4-6-18-31-27(32)13-14-28(31)33/h8,10,13-14,19,23-26,30H,3-7,9,11-12,15-18H2,1-2H3

InChI Key

LUFAORPFSVMJIW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azasteroids and derivatives. These are steroid derivatives in which one carbon atom in the steroidal skeleton has been substituted with a nitrogen atom.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Azasteroids and derivatives

Direct Parent

Azasteroids and derivatives

Alternative Parents

Substituents

20-azasteroid
Estrane-skeleton
Azasteroid
Phenanthrene
Tetralin
Anisole
Alkyl aryl ether
Aralkylamine
Maleimide
Carboxylic acid imide, n-substituted
Benzenoid
Dicarboximide
Carboxylic acid imide
Pyrroline
Amino acid or derivatives
Carboxylic acid derivative
Secondary aliphatic amine
Azacycle
Ether
Organoheterocyclic compound
Secondary amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
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)

Source

Exogenous

Exogenous (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	5.38	ALOGPS
logP	5.1	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Basic)	10.96	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.64 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	135.81 m³·mol⁻¹	ChemAxon
Polarizability	55.74 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	210.69	30932474
DeepCCS	[M-H]-	208.332	30932474
DeepCCS	[M-2H]-	241.677	30932474
DeepCCS	[M+Na]+	216.905	30932474
AllCCS	[M+H]+	217.0	32859911
AllCCS	[M+H-H2O]+	215.3	32859911
AllCCS	[M+NH4]+	218.5	32859911
AllCCS	[M+Na]+	219.0	32859911
AllCCS	[M-H]-	201.1	32859911
AllCCS	[M+Na-2H]-	202.8	32859911
AllCCS	[M+HCOO]-	204.9	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione,1TMS,isomer #1	COC1=CC=C2C(=C1)CCC1C2CCC2(C)C1CCC2N(CCCCCCN1C(=O)C=CC1=O)[Si](C)(C)C	4318.7	Semi standard non polar	33892256
1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione,1TMS,isomer #1	COC1=CC=C2C(=C1)CCC1C2CCC2(C)C1CCC2N(CCCCCCN1C(=O)C=CC1=O)[Si](C)(C)C	4196.6	Standard non polar	33892256
1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione,1TMS,isomer #1	COC1=CC=C2C(=C1)CCC1C2CCC2(C)C1CCC2N(CCCCCCN1C(=O)C=CC1=O)[Si](C)(C)C	4878.8	Standard polar	33892256
1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione,1TBDMS,isomer #1	COC1=CC=C2C(=C1)CCC1C2CCC2(C)C1CCC2N(CCCCCCN1C(=O)C=CC1=O)[Si](C)(C)C(C)(C)C	4570.3	Semi standard non polar	33892256
1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione,1TBDMS,isomer #1	COC1=CC=C2C(=C1)CCC1C2CCC2(C)C1CCC2N(CCCCCCN1C(=O)C=CC1=O)[Si](C)(C)C(C)(C)C	4412.0	Standard non polar	33892256
1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione,1TBDMS,isomer #1	COC1=CC=C2C(=C1)CCC1C2CCC2(C)C1CCC2N(CCCCCCN1C(=O)C=CC1=O)[Si](C)(C)C(C)(C)C	4995.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kk-3695500000-068cd6385aa3d6bd2ffa	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione 10V, Positive-QTOF	splash10-014i-0000900000-7d3c1cbb2b8c1776dcdb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione 20V, Positive-QTOF	splash10-014i-0203900000-393557c80b3a9298efcc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione 40V, Positive-QTOF	splash10-001i-9723100000-29cff2acc382f49342da	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione 10V, Negative-QTOF	splash10-03di-0000900000-1b4a1d074ab1f721aea5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione 20V, Negative-QTOF	splash10-03di-1000900000-e8180d31729223dfd83c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione 40V, Negative-QTOF	splash10-03dj-1002900000-aead2fcf703e2a89c016	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

5429

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5631

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 1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione (HMDB0244394)

MOL for HMDB0244394 (1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione)

3D MOL for HMDB0244394 (1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione)

3D SDF for HMDB0244394 (1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione)

3D-SDF for HMDB0244394 (1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione)

PDB for HMDB0244394 (1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione)

3D PDB for HMDB0244394 (1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione)

SMILES for HMDB0244394 (1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione)

INCHI for HMDB0244394 (1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione)

Structure for HMDB0244394 (1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione)

3D Structure for HMDB0244394 (1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra