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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:23:43 UTC

Update Date

2021-09-26 22:53:43 UTC

HMDB ID

HMDB0245311

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Pyrrolino-dox

Description

10-{[4-(2,3-dihydro-1H-pyrrol-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage. Based on a literature review very few articles have been published on 10-{[4-(2,3-dihydro-1H-pyrrol-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-pyrrolino-dox is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Pyrrolino-dox 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


  Mrv1652309112100242D          

 43 48  0  0  0  0            999 V2000
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 41 42  2  0  0  0  0
 38 42  1  0  0  0  0
  3 43  1  0  0  0  0
M  END

HMDB0245311
     RDKit          3D
2-Pyrrolino-dox
 76 81  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112100242D          

 43 48  0  0  0  0            999 V2000
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    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5403   -0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276   -0.7572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774    0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5901    1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530   -0.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129    2.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1649    1.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7524    1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9454    1.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  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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 11 12  1  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 18  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 23 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 14 32  1  0  0  0  0
 11 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 11 37  1  0  0  0  0
  4 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 38 42  1  0  0  0  0
  3 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245311

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC2=C1C(=O)C1=C(C(O)=C3CC(O)(CC(OC4CC(C(O)C(C)O4)N4CCC=C4)C3=C1O)C(=O)CO)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H33NO11/c1-14-26(35)17(32-8-3-4-9-32)10-21(42-14)43-19-12-31(40,20(34)13-33)11-16-23(19)30(39)25-24(28(16)37)27(36)15-6-5-7-18(41-2)22(15)29(25)38/h3,5-8,14,17,19,21,26,33,35,37,39-40H,4,9-13H2,1-2H3

> <INCHI_KEY>
NOPNWHSMQOXAEI-UHFFFAOYSA-N

> <FORMULA>
C31H33NO11

> <MOLECULAR_WEIGHT>
595.601

> <EXACT_MASS>
595.205360887

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
61.92905911884786

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-{[4-(2,3-dihydro-1H-pyrrol-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.2029217045368843

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.827985426000748

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.26633727578242

> <JCHEM_PKA_STRONGEST_BASIC>
7.663041114536222

> <JCHEM_POLAR_SURFACE_AREA>
183.29

> <JCHEM_REFRACTIVITY>
152.29709999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-{[4-(2,3-dihydropyrrol-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-9,10-dihydro-7H-tetracene-5,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245311
     RDKit          3D
2-Pyrrolino-dox
 76 81  0  0  0  0  0  0  0  0999 V2000
    5.3705   -4.9182    2.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0062    3.3004   -1.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0990    3.5589   -1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912    4.1830   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2563    4.2094    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5367    4.1855   -3.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3441    0.8937    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951   -0.9451   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4655    0.8282   -1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4167    0.3640   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417   -3.1580   -0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
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 18 11  1  0
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 19  7  1  0
 38 34  1  0
 29 14  1  0
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 42 75  1  0
 42 76  1  0
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      12.003   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.208  -0.054   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.931  -1.413   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.025   1.252   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.302   2.612   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      11.486  -1.306   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      14.670   3.850   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      16.077   4.476   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.108   3.332   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.338   1.998   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.831   2.318   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      14.670   6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   43                                                  
CONECT    4    3    5   38                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   33   37                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   32                                                  
CONECT   15   14   16   24                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17    9   13                                                  
CONECT   19   17                                                            
CONECT   20   16   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   29                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   15   25                                                  
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   22   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   14                                                            
CONECT   33   11   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35                                                            
CONECT   37   11                                                            
CONECT   38    4   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   38                                                       
CONECT   43    3                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

COMPND    HMDB0245311
HETATM    1  C1  UNL     1       5.370  -4.918   2.788  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.779  -3.756   2.247  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.556  -2.631   2.052  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.886  -2.666   2.390  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.678  -1.553   2.205  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.142  -0.395   1.678  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.807  -0.317   1.325  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.043  -1.457   1.526  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.628  -1.448   1.180  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.918  -2.479   1.358  1.00  0.00           O  
HETATM   11  C9  UNL     1       3.065  -0.203   0.621  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.696  -0.190   0.288  1.00  0.00           C  
HETATM   13  O3  UNL     1       1.028  -1.351   0.516  1.00  0.00           O  
HETATM   14  C11 UNL     1       1.126   0.949  -0.233  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.906   2.082  -0.429  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.246   2.054  -0.098  1.00  0.00           C  
HETATM   17  O4  UNL     1       4.084   3.166  -0.273  1.00  0.00           O  
HETATM   18  C14 UNL     1       3.819   0.921   0.422  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.240   0.898   0.775  1.00  0.00           C  
HETATM   20  O5  UNL     1       5.915   1.927   0.589  1.00  0.00           O  
HETATM   21  C16 UNL     1       1.410   3.329  -0.983  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.006   3.300  -1.428  1.00  0.00           C  
HETATM   23  O6  UNL     1      -0.790   3.706  -0.325  1.00  0.00           O  
HETATM   24  C18 UNL     1      -0.250   4.228  -2.574  1.00  0.00           C  
HETATM   25  O7  UNL     1      -1.037   5.141  -2.403  1.00  0.00           O  
HETATM   26  C19 UNL     1       0.416   4.080  -3.878  1.00  0.00           C  
HETATM   27  O8  UNL     1      -0.021   5.085  -4.734  1.00  0.00           O  
HETATM   28  C20 UNL     1      -0.426   1.922  -1.842  1.00  0.00           C  
HETATM   29  C21 UNL     1      -0.314   1.007  -0.582  1.00  0.00           C  
HETATM   30  O9  UNL     1      -1.004  -0.104  -0.821  1.00  0.00           O  
HETATM   31  C22 UNL     1      -2.252  -0.093  -0.180  1.00  0.00           C  
HETATM   32  C23 UNL     1      -3.393  -0.161  -1.164  1.00  0.00           C  
HETATM   33  C24 UNL     1      -4.666  -0.409  -0.455  1.00  0.00           C  
HETATM   34  N1  UNL     1      -5.231  -1.696  -0.901  1.00  0.00           N  
HETATM   35  C25 UNL     1      -4.616  -2.977  -0.806  1.00  0.00           C  
HETATM   36  C26 UNL     1      -5.537  -3.930  -0.818  1.00  0.00           C  
HETATM   37  C27 UNL     1      -6.872  -3.293  -0.926  1.00  0.00           C  
HETATM   38  C28 UNL     1      -6.516  -1.948  -1.523  1.00  0.00           C  
HETATM   39  C29 UNL     1      -4.662  -0.343   1.031  1.00  0.00           C  
HETATM   40  O10 UNL     1      -4.890   0.970   1.442  1.00  0.00           O  
HETATM   41  C30 UNL     1      -3.379  -0.799   1.665  1.00  0.00           C  
HETATM   42  C31 UNL     1      -2.820   0.242   2.607  1.00  0.00           C  
HETATM   43  O11 UNL     1      -2.417  -1.125   0.715  1.00  0.00           O  
HETATM   44  H1  UNL     1       6.208  -5.271   2.121  1.00  0.00           H  
HETATM   45  H2  UNL     1       5.841  -4.744   3.776  1.00  0.00           H  
HETATM   46  H3  UNL     1       4.651  -5.762   2.802  1.00  0.00           H  
HETATM   47  H4  UNL     1       7.299  -3.590   2.808  1.00  0.00           H  
HETATM   48  H5  UNL     1       8.723  -1.639   2.490  1.00  0.00           H  
HETATM   49  H6  UNL     1       7.749   0.478   1.529  1.00  0.00           H  
HETATM   50  H7  UNL     1       0.118  -1.576   0.360  1.00  0.00           H  
HETATM   51  H8  UNL     1       3.654   3.997  -0.654  1.00  0.00           H  
HETATM   52  H9  UNL     1       2.099   3.559  -1.879  1.00  0.00           H  
HETATM   53  H10 UNL     1       1.591   4.183  -0.247  1.00  0.00           H  
HETATM   54  H11 UNL     1      -0.256   4.209   0.312  1.00  0.00           H  
HETATM   55  H12 UNL     1       0.182   3.118  -4.396  1.00  0.00           H  
HETATM   56  H13 UNL     1       1.537   4.186  -3.778  1.00  0.00           H  
HETATM   57  H14 UNL     1       0.412   5.951  -4.589  1.00  0.00           H  
HETATM   58  H15 UNL     1      -1.455   1.947  -2.212  1.00  0.00           H  
HETATM   59  H16 UNL     1       0.255   1.536  -2.610  1.00  0.00           H  
HETATM   60  H17 UNL     1      -0.877   1.637   0.181  1.00  0.00           H  
HETATM   61  H18 UNL     1      -2.344   0.894   0.368  1.00  0.00           H  
HETATM   62  H19 UNL     1      -3.195  -0.945  -1.940  1.00  0.00           H  
HETATM   63  H20 UNL     1      -3.466   0.828  -1.711  1.00  0.00           H  
HETATM   64  H21 UNL     1      -5.417   0.364  -0.815  1.00  0.00           H  
HETATM   65  H22 UNL     1      -3.542  -3.158  -0.736  1.00  0.00           H  
HETATM   66  H23 UNL     1      -5.391  -5.007  -0.760  1.00  0.00           H  
HETATM   67  H24 UNL     1      -7.319  -3.104   0.082  1.00  0.00           H  
HETATM   68  H25 UNL     1      -7.559  -3.866  -1.580  1.00  0.00           H  
HETATM   69  H26 UNL     1      -6.390  -2.099  -2.627  1.00  0.00           H  
HETATM   70  H27 UNL     1      -7.267  -1.166  -1.307  1.00  0.00           H  
HETATM   71  H28 UNL     1      -5.535  -0.937   1.398  1.00  0.00           H  
HETATM   72  H29 UNL     1      -5.539   1.399   0.801  1.00  0.00           H  
HETATM   73  H30 UNL     1      -3.586  -1.706   2.254  1.00  0.00           H  
HETATM   74  H31 UNL     1      -3.039   1.275   2.265  1.00  0.00           H  
HETATM   75  H32 UNL     1      -1.691   0.163   2.588  1.00  0.00           H  
HETATM   76  H33 UNL     1      -3.108   0.081   3.664  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   47
CONECT    5    6    6   48
CONECT    6    7   49
CONECT    7    8    8   19
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   18
CONECT   12   13   14
CONECT   13   50
CONECT   14   15   15   29
CONECT   15   16   21
CONECT   16   17   18   18
CONECT   17   51
CONECT   18   19
CONECT   19   20   20
CONECT   21   22   52   53
CONECT   22   23   24   28
CONECT   23   54
CONECT   24   25   25   26
CONECT   26   27   55   56
CONECT   27   57
CONECT   28   29   58   59
CONECT   29   30   60
CONECT   30   31
CONECT   31   32   43   61
CONECT   32   33   62   63
CONECT   33   34   39   64
CONECT   34   35   38
CONECT   35   36   36   65
CONECT   36   37   66
CONECT   37   38   67   68
CONECT   38   69   70
CONECT   39   40   41   71
CONECT   40   72
CONECT   41   42   43   73
CONECT   42   74   75   76
END

HMDB0245311
     RDKit          3D
2-Pyrrolino-dox
 76 81  0  0  0  0  0  0  0  0999 V2000
    5.3705   -4.9182    2.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7794   -3.7564    2.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5563   -2.6307    2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8858   -2.6663    2.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6782   -1.5535    2.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1417   -0.3953    1.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8072   -0.3169    1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0428   -1.4570    1.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284   -1.4479    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180   -2.4790    1.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646   -0.2032    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6956   -0.1900    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279   -1.3506    0.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258    0.9493   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061    2.0816   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455    2.0537   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839    3.1660   -0.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8188    0.9211    0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2396    0.8977    0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149    1.9269    0.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4104    3.3293   -0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062    3.3004   -1.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7903    3.7063   -0.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496    4.2275   -2.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0375    5.1405   -2.4026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164    4.0796   -3.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212    5.0850   -4.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4264    1.9218   -1.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145    1.0071   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035   -0.1036   -0.8215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521   -0.0927   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925   -0.1608   -1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6661   -0.4094   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2309   -1.6957   -0.9007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157   -2.9766   -0.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5372   -3.9296   -0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8718   -3.2930   -0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5159   -1.9477   -1.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6616   -0.3433    1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8898    0.9701    1.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789   -0.7987    1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204    0.2422    2.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4166   -1.1246    0.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2075   -5.2707    2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8410   -4.7437    3.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512   -5.7623    2.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2991   -3.5904    2.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7227   -1.6393    2.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485    0.4775    1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176   -1.5757    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6542    3.9971   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    3.5589   -1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912    4.1830   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2563    4.2094    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    3.1185   -4.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367    4.1855   -3.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118    5.9515   -4.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4549    1.9465   -2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552    1.5361   -2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771    1.6371    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441    0.8937    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951   -0.9451   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4655    0.8282   -1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4167    0.3640   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417   -3.1580   -0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3911   -5.0070   -0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3188   -3.1043    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5595   -3.8656   -1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3899   -2.0991   -2.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2675   -1.1658   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5347   -0.9375    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5389    1.3989    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5861   -1.7055    2.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0392    1.2752    2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913    0.1626    2.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077    0.0809    3.6640 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
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 22 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 33 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
  8  3  1  0
 18 11  1  0
 43 31  1  0
 19  7  1  0
 38 34  1  0
 29 14  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  5 48  1  0
  6 49  1  0
 13 50  1  0
 17 51  1  0
 21 52  1  0
 21 53  1  0
 23 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 28 59  1  0
 29 60  1  0
 31 61  1  0
 32 62  1  0
 32 63  1  0
 33 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 37 68  1  0
 38 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 42 74  1  0
 42 75  1  0
 42 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₃₃NO₁₁

Average Molecular Weight

595.601

Monoisotopic Molecular Weight

595.205360887

IUPAC Name

10-{[4-(2,3-dihydro-1H-pyrrol-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

Traditional Name

10-{[4-(2,3-dihydropyrrol-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-9,10-dihydro-7H-tetracene-5,12-dione

CAS Registry Number

Not Available

SMILES

COC1=CC=CC2=C1C(=O)C1=C(C(O)=C3CC(O)(CC(OC4CC(C(O)C(C)O4)N4CCC=C4)C3=C1O)C(=O)CO)C2=O

InChI Identifier

InChI=1S/C31H33NO11/c1-14-26(35)17(32-8-3-4-9-32)10-21(42-14)43-19-12-31(40,20(34)13-33)11-16-23(19)30(39)25-24(28(16)37)27(36)15-6-5-7-18(41-2)22(15)29(25)38/h3,5-8,14,17,19,21,26,33,35,37,39-40H,4,9-13H2,1-2H3

InChI Key

NOPNWHSMQOXAEI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Anthracyclines

Sub Class

Not Available

Direct Parent

Anthracyclines

Alternative Parents

Substituents

Anthracycline
Anthracyclinone-skeleton
Aminoglycoside core
Tetracenequinone
9,10-anthraquinone
1,4-anthraquinone
Anthracene
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Tetralin
Anisole
Aryl ketone
Alkyl aryl ether
Amino saccharide
Monosaccharide
Benzenoid
Oxane
Vinylogous acid
Pyrroline
Alpha-hydroxy ketone
Tertiary alcohol
Secondary alcohol
Ketone
1,2-aminoalcohol
Tertiary aliphatic amine
Tertiary amine
Oxacycle
Azacycle
Organoheterocyclic compound
Allylamine
Acetal
Enamine
Polyol
Ether
Primary alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Organonitrogen compound
Organic nitrogen compound
Aldehyde
Organooxygen compound
Alcohol
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	2.2	ALOGPS
logP	2.2	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.27	ChemAxon
pKa (Strongest Basic)	7.66	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	183.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	152.3 m³·mol⁻¹	ChemAxon
Polarizability	61.93 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	226.206	30932474
DeepCCS	[M-H]-	223.908	30932474
DeepCCS	[M-2H]-	257.147	30932474
DeepCCS	[M+Na]+	232.029	30932474
AllCCS	[M+H]+	233.0	32859911
AllCCS	[M+H-H2O]+	231.8	32859911
AllCCS	[M+NH4]+	234.1	32859911
AllCCS	[M+Na]+	234.4	32859911
AllCCS	[M-H]-	228.5	32859911
AllCCS	[M+Na-2H]-	230.7	32859911
AllCCS	[M+HCOO]-	233.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Pyrrolino-dox	COC1=CC=CC2=C1C(=O)C1=C(C(O)=C3CC(O)(CC(OC4CC(C(O)C(C)O4)N4CCC=C4)C3=C1O)C(=O)CO)C2=O	5781.8	Standard polar	33892256
2-Pyrrolino-dox	COC1=CC=CC2=C1C(=O)C1=C(C(O)=C3CC(O)(CC(OC4CC(C(O)C(C)O4)N4CCC=C4)C3=C1O)C(=O)CO)C2=O	4117.2	Standard non polar	33892256
2-Pyrrolino-dox	COC1=CC=CC2=C1C(=O)C1=C(C(O)=C3CC(O)(CC(OC4CC(C(O)C(C)O4)N4CCC=C4)C3=C1O)C(=O)CO)C2=O	5066.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Pyrrolino-dox GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Pyrrolino-dox GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Pyrrolino-dox GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Pyrrolino-dox GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Pyrrolino-dox GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Pyrrolino-dox GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Pyrrolino-dox GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Pyrrolino-dox GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Pyrrolino-dox GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Pyrrolino-dox GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Pyrrolino-dox GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Pyrrolino-dox GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Pyrrolino-dox GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Pyrrolino-dox GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Pyrrolino-dox GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Pyrrolino-dox GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Pyrrolino-dox GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Pyrrolino-dox GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Pyrrolino-dox GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Pyrrolino-dox GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Pyrrolino-dox GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Pyrrolino-dox GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Pyrrolino-dox GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Pyrrolino-dox GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Pyrrolino-dox GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	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 - 2-Pyrrolino-dox 10V, Positive-QTOF	splash10-000t-0607090000-0082182439623cfc8c9b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pyrrolino-dox 20V, Positive-QTOF	splash10-0032-1514090000-9692f50da4822509e916	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pyrrolino-dox 40V, Positive-QTOF	splash10-02w9-4964340000-28b04cd5a50639e897d7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pyrrolino-dox 10V, Negative-QTOF	splash10-0006-0001090000-b6b1389105377190d4d7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pyrrolino-dox 20V, Negative-QTOF	splash10-00lr-0009010000-602c9eaa8fc878302ef0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pyrrolino-dox 40V, Negative-QTOF	splash10-00ko-1009130000-8407d452911c3cfca06e	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

10785032

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20702649

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 2-Pyrrolino-dox (HMDB0245311)

MOL for HMDB0245311 (2-Pyrrolino-dox)

3D MOL for HMDB0245311 (2-Pyrrolino-dox)

3D SDF for HMDB0245311 (2-Pyrrolino-dox)

3D-SDF for HMDB0245311 (2-Pyrrolino-dox)

PDB for HMDB0245311 (2-Pyrrolino-dox)

3D PDB for HMDB0245311 (2-Pyrrolino-dox)

SMILES for HMDB0245311 (2-Pyrrolino-dox)

INCHI for HMDB0245311 (2-Pyrrolino-dox)

Structure for HMDB0245311 (2-Pyrrolino-dox)

3D Structure for HMDB0245311 (2-Pyrrolino-dox)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra