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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:27:21 UTC

Update Date

2021-09-26 23:00:43 UTC

HMDB ID

HMDB0249683

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Carminomycin II

Description

Carminomycin II, also known as rubeomycin a or carminomicin, belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system. Based on a literature review very few articles have been published on Carminomycin II. This compound has been identified in human blood as reported by (PMID: 31557052 ). Carminomycin ii is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carminomycin II 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


  Mrv1533004241506492D          

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M  END

HMDB0249683
     RDKit          3D
Carminomycin II
 88 92  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004241506492D          

 47 51  0  0  0  0            999 V2000
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    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151   -4.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -5.5322    0.0000 C   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
  2  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
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 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
 13 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
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  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
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 29 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 21 44  1  0  0  0  0
 26 44  1  0  0  0  0
 23 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249683

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)CC(OC(C)CO)OC1C(N)CC(OC2CC(O)(CC3=C(O)C4=C(C(O)=C23)C(=O)C2=C(O)C=CC=C2C4=O)C(C)=O)OC1C

> <INCHI_IDENTIFIER>
InChI=1S/C33H41NO13/c1-13(36)8-22(44-14(2)12-35)47-32-15(3)45-23(9-19(32)34)46-21-11-33(43,16(4)37)10-18-25(21)31(42)27-26(29(18)40)28(39)17-6-5-7-20(38)24(17)30(27)41/h5-7,13-15,19,21-23,32,35-36,38,40,42-43H,8-12,34H2,1-4H3

> <INCHI_KEY>
DNHXZQIEIKSDIK-UHFFFAOYSA-N

> <FORMULA>
C33H41NO13

> <MOLECULAR_WEIGHT>
659.685

> <EXACT_MASS>
659.257790384

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
68.92534268361821

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-acetyl-10-[(4-amino-5-{3-hydroxy-1-[(1-hydroxypropan-2-yl)oxy]butoxy}-6-methyloxan-2-yl)oxy]-1,6,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
2.4207974771266585

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.372555003047296

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.77187161152983

> <JCHEM_PKA_STRONGEST_BASIC>
9.143073931972067

> <JCHEM_POLAR_SURFACE_AREA>
235.52999999999997

> <JCHEM_REFRACTIVITY>
164.81550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-acetyl-10-[(4-amino-5-{3-hydroxy-1-[(1-hydroxypropan-2-yl)oxy]butoxy}-6-methyloxan-2-yl)oxy]-1,6,8,11-tetrahydroxy-9,10-dihydro-7H-tetracene-5,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249683
     RDKit          3D
Carminomycin II
 88 92  0  0  0  0  0  0  0  0999 V2000
    3.1520   -4.0176    4.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4180   -2.6290    5.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425   -1.9837    3.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -0.9487    3.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9818   -0.7890    1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7436    0.2050   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1705   -1.1270    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300    0.0911   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8459    0.1810   -1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0473   -0.4673   -0.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
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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      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      18.672  -9.240   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      13.337  -4.620   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.325  -8.880   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.345  -8.880   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.828  -8.612   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.872 -10.327   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9                                                            
CONECT   11    5   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   12   19                                                  
CONECT   19   18                                                            
CONECT   20   16   21                                                       
CONECT   21   20   22   44                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25   45                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   44                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   41                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   32   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   29   42                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   21   26                                                  
CONECT   45   23   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

COMPND    HMDB0249683
HETATM    1  C1  UNL     1       3.152  -4.018   4.442  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.251  -2.856   4.261  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.418  -2.629   5.116  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.343  -1.984   3.085  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.388  -0.949   3.123  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.689  -1.267   3.020  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.982  -0.789   1.636  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.129  -0.040   1.502  1.00  0.00           C  
HETATM    9  O3  UNL     1       5.967   0.262   2.576  1.00  0.00           O  
HETATM   10  C7  UNL     1       5.526   0.467   0.272  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.744   0.205  -0.828  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.589  -0.547  -0.701  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.786  -0.835  -1.749  1.00  0.00           O  
HETATM   14  C10 UNL     1       3.184  -1.062   0.547  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.942  -1.870   0.680  1.00  0.00           C  
HETATM   16  O5  UNL     1       0.893  -1.021   0.916  1.00  0.00           O  
HETATM   17  C12 UNL     1      -0.170  -1.127   0.026  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.430   0.091  -0.794  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.846   0.181  -1.307  1.00  0.00           C  
HETATM   20  N1  UNL     1      -2.057   1.476  -1.919  1.00  0.00           N  
HETATM   21  C15 UNL     1      -2.815   0.053  -0.162  1.00  0.00           C  
HETATM   22  O6  UNL     1      -4.047  -0.467  -0.520  1.00  0.00           O  
HETATM   23  C16 UNL     1      -5.101   0.401  -0.329  1.00  0.00           C  
HETATM   24  C17 UNL     1      -5.949  -0.196   0.796  1.00  0.00           C  
HETATM   25  C18 UNL     1      -6.414  -1.544   0.349  1.00  0.00           C  
HETATM   26  C19 UNL     1      -7.244  -1.510  -0.895  1.00  0.00           C  
HETATM   27  O7  UNL     1      -7.154  -2.144   1.369  1.00  0.00           O  
HETATM   28  O8  UNL     1      -5.919   0.595  -1.402  1.00  0.00           O  
HETATM   29  C20 UNL     1      -6.092   1.953  -1.658  1.00  0.00           C  
HETATM   30  C21 UNL     1      -5.642   2.206  -3.084  1.00  0.00           C  
HETATM   31  C22 UNL     1      -7.570   2.330  -1.595  1.00  0.00           C  
HETATM   32  O9  UNL     1      -7.748   3.685  -1.852  1.00  0.00           O  
HETATM   33  C23 UNL     1      -2.274  -0.742   0.981  1.00  0.00           C  
HETATM   34  C24 UNL     1      -1.828   0.221   2.066  1.00  0.00           C  
HETATM   35  O10 UNL     1      -1.305  -1.650   0.634  1.00  0.00           O  
HETATM   36  C25 UNL     1       2.217  -2.805   1.847  1.00  0.00           C  
HETATM   37  C26 UNL     1       5.175   0.746  -2.111  1.00  0.00           C  
HETATM   38  O11 UNL     1       4.518   0.552  -3.157  1.00  0.00           O  
HETATM   39  C27 UNL     1       6.406   1.550  -2.249  1.00  0.00           C  
HETATM   40  C28 UNL     1       6.790   2.050  -3.477  1.00  0.00           C  
HETATM   41  O12 UNL     1       5.991   1.777  -4.573  1.00  0.00           O  
HETATM   42  C29 UNL     1       7.959   2.810  -3.597  1.00  0.00           C  
HETATM   43  C30 UNL     1       8.744   3.072  -2.495  1.00  0.00           C  
HETATM   44  C31 UNL     1       8.333   2.560  -1.282  1.00  0.00           C  
HETATM   45  C32 UNL     1       7.186   1.809  -1.145  1.00  0.00           C  
HETATM   46  C33 UNL     1       6.740   1.261   0.129  1.00  0.00           C  
HETATM   47  O13 UNL     1       7.450   1.495   1.143  1.00  0.00           O  
HETATM   48  H1  UNL     1       3.330  -4.168   5.541  1.00  0.00           H  
HETATM   49  H2  UNL     1       2.571  -4.920   4.093  1.00  0.00           H  
HETATM   50  H3  UNL     1       4.085  -3.958   3.874  1.00  0.00           H  
HETATM   51  H4  UNL     1       0.868  -0.970   3.954  1.00  0.00           H  
HETATM   52  H5  UNL     1       4.456  -2.053   3.248  1.00  0.00           H  
HETATM   53  H6  UNL     1       3.754  -0.461   3.757  1.00  0.00           H  
HETATM   54  H7  UNL     1       5.774  -0.056   3.518  1.00  0.00           H  
HETATM   55  H8  UNL     1       2.778  -0.645  -2.684  1.00  0.00           H  
HETATM   56  H9  UNL     1       1.843  -2.511  -0.194  1.00  0.00           H  
HETATM   57  H10 UNL     1       0.149  -1.939  -0.700  1.00  0.00           H  
HETATM   58  H11 UNL     1       0.268   0.195  -1.666  1.00  0.00           H  
HETATM   59  H12 UNL     1      -0.225   0.984  -0.168  1.00  0.00           H  
HETATM   60  H13 UNL     1      -1.973  -0.576  -2.091  1.00  0.00           H  
HETATM   61  H14 UNL     1      -1.262   2.119  -1.747  1.00  0.00           H  
HETATM   62  H15 UNL     1      -2.254   1.413  -2.940  1.00  0.00           H  
HETATM   63  H16 UNL     1      -3.020   1.080   0.202  1.00  0.00           H  
HETATM   64  H17 UNL     1      -4.786   1.388   0.068  1.00  0.00           H  
HETATM   65  H18 UNL     1      -6.761   0.485   1.086  1.00  0.00           H  
HETATM   66  H19 UNL     1      -5.278  -0.339   1.654  1.00  0.00           H  
HETATM   67  H20 UNL     1      -5.497  -2.146   0.117  1.00  0.00           H  
HETATM   68  H21 UNL     1      -7.984  -2.359  -0.849  1.00  0.00           H  
HETATM   69  H22 UNL     1      -7.892  -0.590  -0.949  1.00  0.00           H  
HETATM   70  H23 UNL     1      -6.692  -1.616  -1.828  1.00  0.00           H  
HETATM   71  H24 UNL     1      -6.560  -2.136   2.174  1.00  0.00           H  
HETATM   72  H25 UNL     1      -5.516   2.567  -0.925  1.00  0.00           H  
HETATM   73  H26 UNL     1      -6.249   3.028  -3.485  1.00  0.00           H  
HETATM   74  H27 UNL     1      -5.922   1.282  -3.661  1.00  0.00           H  
HETATM   75  H28 UNL     1      -4.555   2.419  -3.151  1.00  0.00           H  
HETATM   76  H29 UNL     1      -7.984   2.136  -0.591  1.00  0.00           H  
HETATM   77  H30 UNL     1      -8.113   1.776  -2.385  1.00  0.00           H  
HETATM   78  H31 UNL     1      -8.618   3.887  -2.290  1.00  0.00           H  
HETATM   79  H32 UNL     1      -3.104  -1.325   1.429  1.00  0.00           H  
HETATM   80  H33 UNL     1      -0.756   0.395   2.091  1.00  0.00           H  
HETATM   81  H34 UNL     1      -2.132  -0.150   3.083  1.00  0.00           H  
HETATM   82  H35 UNL     1      -2.420   1.168   1.947  1.00  0.00           H  
HETATM   83  H36 UNL     1       1.519  -3.639   1.907  1.00  0.00           H  
HETATM   84  H37 UNL     1       3.224  -3.252   1.642  1.00  0.00           H  
HETATM   85  H38 UNL     1       6.225   2.115  -5.486  1.00  0.00           H  
HETATM   86  H39 UNL     1       8.233   3.188  -4.577  1.00  0.00           H  
HETATM   87  H40 UNL     1       9.639   3.663  -2.629  1.00  0.00           H  
HETATM   88  H41 UNL     1       8.952   2.767  -0.418  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3    3    4
CONECT    4    5    6   36
CONECT    5   51
CONECT    6    7   52   53
CONECT    7    8    8   14
CONECT    8    9   10
CONECT    9   54
CONECT   10   11   11   46
CONECT   11   12   37
CONECT   12   13   14   14
CONECT   13   55
CONECT   14   15
CONECT   15   16   36   56
CONECT   16   17
CONECT   17   18   35   57
CONECT   18   19   58   59
CONECT   19   20   21   60
CONECT   20   61   62
CONECT   21   22   33   63
CONECT   22   23
CONECT   23   24   28   64
CONECT   24   25   65   66
CONECT   25   26   27   67
CONECT   26   68   69   70
CONECT   27   71
CONECT   28   29
CONECT   29   30   31   72
CONECT   30   73   74   75
CONECT   31   32   76   77
CONECT   32   78
CONECT   33   34   35   79
CONECT   34   80   81   82
CONECT   36   83   84
CONECT   37   38   38   39
CONECT   39   40   40   45
CONECT   40   41   42
CONECT   41   85
CONECT   42   43   43   86
CONECT   43   44   87
CONECT   44   45   45   88
CONECT   45   46
CONECT   46   47   47
END

HMDB0249683
     RDKit          3D
Carminomycin II
 88 92  0  0  0  0  0  0  0  0999 V2000
    3.1520   -4.0176    4.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2512   -2.8557    4.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180   -2.6290    5.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425   -1.9837    3.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -0.9487    3.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890   -1.2674    3.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9818   -0.7890    1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1287   -0.0401    1.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    0.2618    2.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259    0.4668    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436    0.2050   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894   -0.5472   -0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857   -0.8347   -1.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1842   -1.0623    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421   -1.8700    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930   -1.0206    0.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705   -1.1270    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300    0.0911   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8459    0.1810   -1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0575    1.4757   -1.9194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150    0.0533   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473   -0.4673   -0.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1013    0.4011   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9486   -0.1957    0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4138   -1.5435    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2441   -1.5102   -0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1543   -2.1441    1.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9186    0.5948   -1.4020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0917    1.9534   -1.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6424    2.2058   -3.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5698    2.3296   -1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7484    3.6848   -1.8518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736   -0.7416    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280    0.2207    2.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -1.6498    0.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2167   -2.8050    1.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1747    0.7459   -2.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182    0.5522   -3.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4056    1.5498   -2.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7903    2.0496   -3.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9912    1.7770   -4.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9586    2.8096   -3.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7436    3.0722   -2.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3333    2.5597   -1.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1862    1.8094   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7399    1.2610    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4503    1.4950    1.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299   -4.1680    5.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707   -4.9203    4.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0851   -3.9576    3.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -0.9701    3.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558   -2.0532    3.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7542   -0.4611    3.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738   -0.0562    3.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784   -0.6450   -2.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8427   -2.5114   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488   -1.9388   -0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683    0.1952   -1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251    0.9844   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733   -0.5759   -2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618    2.1188   -1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544    1.4128   -2.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199    1.0805    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861    1.3877    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7614    0.4847    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2780   -0.3389    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4968   -2.1461    0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9842   -2.3594   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8919   -0.5896   -0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6925   -1.6164   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5597   -2.1363    2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5156    2.5665   -0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2486    3.0279   -3.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9225    1.2821   -3.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547    2.4190   -3.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9844    2.1358   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1131    1.7756   -2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6176    3.8873   -2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1037   -1.3254    1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559    0.3952    2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317   -0.1504    3.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201    1.1685    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194   -3.6385    1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240   -3.2520    1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2247    2.1153   -5.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2329    3.1877   -4.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6393    3.6631   -2.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519    2.7667   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Carminomicin	MeSH
Carminomycin	MeSH
Carminomycin I	MeSH
Carminomycin III	MeSH
Carubicin	MeSH
Carubicin hydrochloride	MeSH
Demethyldaunomycin	MeSH
Demethyldaunorubicin	MeSH
Hydrochloride, carubicin	MeSH
Karminomicin	MeSH
Karminomycin	MeSH
Rubeomycin a	MeSH
Rubeomycin a1	MeSH

Chemical Formula

C₃₃H₄₁NO₁₃

Average Molecular Weight

659.685

Monoisotopic Molecular Weight

659.257790384

IUPAC Name

8-acetyl-10-[(4-amino-5-{3-hydroxy-1-[(1-hydroxypropan-2-yl)oxy]butoxy}-6-methyloxan-2-yl)oxy]-1,6,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

Traditional Name

8-acetyl-10-[(4-amino-5-{3-hydroxy-1-[(1-hydroxypropan-2-yl)oxy]butoxy}-6-methyloxan-2-yl)oxy]-1,6,8,11-tetrahydroxy-9,10-dihydro-7H-tetracene-5,12-dione

CAS Registry Number

Not Available

SMILES

CC(O)CC(OC(C)CO)OC1C(N)CC(OC2CC(O)(CC3=C(O)C4=C(C(O)=C23)C(=O)C2=C(O)C=CC=C2C4=O)C(C)=O)OC1C

InChI Identifier

InChI=1S/C33H41NO13/c1-13(36)8-22(44-14(2)12-35)47-32-15(3)45-23(9-19(32)34)46-21-11-33(43,16(4)37)10-18-25(21)31(42)27-26(29(18)40)28(39)17-6-5-7-20(38)24(17)30(27)41/h5-7,13-15,19,21-23,32,35-36,38,40,42-43H,8-12,34H2,1-4H3

InChI Key

DNHXZQIEIKSDIK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Anthracenecarboxylic acids and derivatives

Direct Parent

Anthracenecarboxylic acids

Alternative Parents

Substituents

Anthracene carboxylic acid
9,10-anthraquinone
Anthraquinone
Hydroxyanthraquinone
Phenolic glycoside
2-naphthalenecarboxylic acid
2-naphthalenecarboxylic acid or derivatives
Hexose monosaccharide
C-glycosyl compound
Glycosyl compound
Hydroxybenzoic acid
Salicylic acid or derivatives
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Oxane
Monosaccharide
Vinylogous acid
Secondary alcohol
Ketone
Polyol
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Primary alcohol
Alcohol
Organic oxygen compound
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	1.84	ALOGPS
logP	2.42	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.77	ChemAxon
pKa (Strongest Basic)	9.14	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	235.53 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	164.82 m³·mol⁻¹	ChemAxon
Polarizability	68.93 Å³	ChemAxon
Number of Rings	5	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-2H]-	267.885	30932474
DeepCCS	[M+Na]+	242.074	30932474
AllCCS	[M+H]+	245.0	32859911
AllCCS	[M+H-H2O]+	244.3	32859911
AllCCS	[M+NH4]+	245.6	32859911
AllCCS	[M+Na]+	245.8	32859911
AllCCS	[M-H]-	238.3	32859911
AllCCS	[M+Na-2H]-	241.8	32859911
AllCCS	[M+HCOO]-	245.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carminomycin II	CC(O)CC(OC(C)CO)OC1C(N)CC(OC2CC(O)(CC3=C(O)C4=C(C(O)=C23)C(=O)C2=C(O)C=CC=C2C4=O)C(C)=O)OC1C	4975.2	Standard polar	33892256
Carminomycin II	CC(O)CC(OC(C)CO)OC1C(N)CC(OC2CC(O)(CC3=C(O)C4=C(C(O)=C23)C(=O)C2=C(O)C=CC=C2C4=O)C(C)=O)OC1C	4367.1	Standard non polar	33892256
Carminomycin II	CC(O)CC(OC(C)CO)OC1C(N)CC(OC2CC(O)(CC3=C(O)C4=C(C(O)=C23)C(=O)C2=C(O)C=CC=C2C4=O)C(C)=O)OC1C	4980.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Carminomycin II,2TMS,isomer #3	CC(=O)C1(O)CC2=C(O)C3=C(C(=O)C4=C(O)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(N)C(OC(CC(C)O[Si](C)(C)C)OC(C)CO)C(C)O2)C1	4829.7	Semi standard non polar	33892256
Carminomycin II,2TMS,isomer #3	CC(=O)C1(O)CC2=C(O)C3=C(C(=O)C4=C(O)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(N)C(OC(CC(C)O[Si](C)(C)C)OC(C)CO)C(C)O2)C1	4807.3	Standard non polar	33892256
Carminomycin II,2TMS,isomer #3	CC(=O)C1(O)CC2=C(O)C3=C(C(=O)C4=C(O)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(N)C(OC(CC(C)O[Si](C)(C)C)OC(C)CO)C(C)O2)C1	7100.2	Standard polar	33892256
Carminomycin II,3TMS,isomer #1	CC(=O)C1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(O)C=CC=C4C3=O)C(O)=C2C(OC2CC(N)C(OC(CC(C)O[Si](C)(C)C)OC(C)CO)C(C)O2)C1	4757.8	Semi standard non polar	33892256
Carminomycin II,3TMS,isomer #1	CC(=O)C1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(O)C=CC=C4C3=O)C(O)=C2C(OC2CC(N)C(OC(CC(C)O[Si](C)(C)C)OC(C)CO)C(C)O2)C1	4811.5	Standard non polar	33892256
Carminomycin II,3TMS,isomer #1	CC(=O)C1(O[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(O)C=CC=C4C3=O)C(O)=C2C(OC2CC(N)C(OC(CC(C)O[Si](C)(C)C)OC(C)CO)C(C)O2)C1	6840.3	Standard polar	33892256
Carminomycin II,3TMS,isomer #12	CC(=O)C1(O)CC2=C(O)C3=C(C(=O)C4=C(O)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(N)C(OC(CC(C)O[Si](C)(C)C)OC(C)CO[Si](C)(C)C)C(C)O2)C1	4709.7	Semi standard non polar	33892256
Carminomycin II,3TMS,isomer #12	CC(=O)C1(O)CC2=C(O)C3=C(C(=O)C4=C(O)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(N)C(OC(CC(C)O[Si](C)(C)C)OC(C)CO[Si](C)(C)C)C(C)O2)C1	4872.2	Standard non polar	33892256
Carminomycin II,3TMS,isomer #12	CC(=O)C1(O)CC2=C(O)C3=C(C(=O)C4=C(O)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(N)C(OC(CC(C)O[Si](C)(C)C)OC(C)CO[Si](C)(C)C)C(C)O2)C1	6773.6	Standard polar	33892256
Carminomycin II,3TMS,isomer #13	CC(=O)C1(O)CC2=C(O)C3=C(C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(N)C(OC(CC(C)O[Si](C)(C)C)OC(C)CO)C(C)O2)C1	4744.3	Semi standard non polar	33892256
Carminomycin II,3TMS,isomer #13	CC(=O)C1(O)CC2=C(O)C3=C(C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(N)C(OC(CC(C)O[Si](C)(C)C)OC(C)CO)C(C)O2)C1	4806.7	Standard non polar	33892256
Carminomycin II,3TMS,isomer #13	CC(=O)C1(O)CC2=C(O)C3=C(C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(N)C(OC(CC(C)O[Si](C)(C)C)OC(C)CO)C(C)O2)C1	6708.4	Standard polar	33892256
Carminomycin II,3TMS,isomer #14	C=C(O[Si](C)(C)C)C1(O)CC2=C(O)C3=C(C(=O)C4=C(O)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(N)C(OC(CC(C)O[Si](C)(C)C)OC(C)CO)C(C)O2)C1	4663.2	Semi standard non polar	33892256
Carminomycin II,3TMS,isomer #14	C=C(O[Si](C)(C)C)C1(O)CC2=C(O)C3=C(C(=O)C4=C(O)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(N)C(OC(CC(C)O[Si](C)(C)C)OC(C)CO)C(C)O2)C1	4760.7	Standard non polar	33892256
Carminomycin II,3TMS,isomer #14	C=C(O[Si](C)(C)C)C1(O)CC2=C(O)C3=C(C(=O)C4=C(O)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(N)C(OC(CC(C)O[Si](C)(C)C)OC(C)CO)C(C)O2)C1	6967.7	Standard polar	33892256
Carminomycin II,3TMS,isomer #15	CC(=O)C1(O)CC2=C(O)C3=C(C(=O)C4=C(O)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(N[Si](C)(C)C)C(OC(CC(C)O[Si](C)(C)C)OC(C)CO)C(C)O2)C1	4732.0	Semi standard non polar	33892256
Carminomycin II,3TMS,isomer #15	CC(=O)C1(O)CC2=C(O)C3=C(C(=O)C4=C(O)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(N[Si](C)(C)C)C(OC(CC(C)O[Si](C)(C)C)OC(C)CO)C(C)O2)C1	4881.9	Standard non polar	33892256
Carminomycin II,3TMS,isomer #15	CC(=O)C1(O)CC2=C(O)C3=C(C(=O)C4=C(O)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(N[Si](C)(C)C)C(OC(CC(C)O[Si](C)(C)C)OC(C)CO)C(C)O2)C1	6523.6	Standard polar	33892256
Carminomycin II,3TMS,isomer #2	CC(=O)C1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=C(O)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(N)C(OC(CC(C)O[Si](C)(C)C)OC(C)CO)C(C)O2)C1	4735.4	Semi standard non polar	33892256
Carminomycin II,3TMS,isomer #2	CC(=O)C1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=C(O)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(N)C(OC(CC(C)O[Si](C)(C)C)OC(C)CO)C(C)O2)C1	4817.8	Standard non polar	33892256
Carminomycin II,3TMS,isomer #2	CC(=O)C1(O[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=C(O)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(N)C(OC(CC(C)O[Si](C)(C)C)OC(C)CO)C(C)O2)C1	6835.2	Standard polar	33892256
Carminomycin II,3TMS,isomer #7	CC(=O)C1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(O)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(N)C(OC(CC(C)O[Si](C)(C)C)OC(C)CO)C(C)O2)C1	4680.3	Semi standard non polar	33892256
Carminomycin II,3TMS,isomer #7	CC(=O)C1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(O)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(N)C(OC(CC(C)O[Si](C)(C)C)OC(C)CO)C(C)O2)C1	4781.8	Standard non polar	33892256
Carminomycin II,3TMS,isomer #7	CC(=O)C1(O)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=C(O)C=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(N)C(OC(CC(C)O[Si](C)(C)C)OC(C)CO)C(C)O2)C1	6748.0	Standard polar	33892256
Carminomycin II,2TBDMS,isomer #3	CC(=O)C1(O)CC2=C(O)C3=C(C(=O)C4=C(O)C=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(N)C(OC(CC(C)O[Si](C)(C)C(C)(C)C)OC(C)CO)C(C)O2)C1	5298.4	Semi standard non polar	33892256
Carminomycin II,2TBDMS,isomer #3	CC(=O)C1(O)CC2=C(O)C3=C(C(=O)C4=C(O)C=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(N)C(OC(CC(C)O[Si](C)(C)C(C)(C)C)OC(C)CO)C(C)O2)C1	5141.1	Standard non polar	33892256
Carminomycin II,2TBDMS,isomer #3	CC(=O)C1(O)CC2=C(O)C3=C(C(=O)C4=C(O)C=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(N)C(OC(CC(C)O[Si](C)(C)C(C)(C)C)OC(C)CO)C(C)O2)C1	7000.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin II GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin II GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin II GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin II GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin II GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin II GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin II GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin II GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin II GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin II GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin II GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin II GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin II GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin II GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin II GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin II GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin II GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin II GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin II GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin II GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin II GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin II GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin II GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin II GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin II GC-MS (TMS_2_18) - 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 - Carminomycin II 10V, Negative-QTOF	splash10-0535-0003093000-1e92fffa93841bcd7279	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carminomycin II 20V, Negative-QTOF	splash10-01px-6202192000-98ccb7b68866d9e9608a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carminomycin II 40V, Negative-QTOF	splash10-015c-6209061000-f666375bb7d90c7354da	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carminomycin II 10V, Positive-QTOF	splash10-0292-0019155000-e5e9ca223089a9e88947	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carminomycin II 20V, Positive-QTOF	splash10-0002-7937631000-54cdf13e485df57cebcf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carminomycin II 40V, Positive-QTOF	splash10-003s-3900420000-fe6937a567709f84fc94	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

138156

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156955

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 Carminomycin II (HMDB0249683)

MOL for HMDB0249683 (Carminomycin II)

3D MOL for HMDB0249683 (Carminomycin II)

3D SDF for HMDB0249683 (Carminomycin II)

3D-SDF for HMDB0249683 (Carminomycin II)

PDB for HMDB0249683 (Carminomycin II)

3D PDB for HMDB0249683 (Carminomycin II)

SMILES for HMDB0249683 (Carminomycin II)

INCHI for HMDB0249683 (Carminomycin II)

Structure for HMDB0249683 (Carminomycin II)

3D Structure for HMDB0249683 (Carminomycin II)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra