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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:08:51 UTC

Update Date

2021-09-26 23:12:25 UTC

HMDB ID

HMDB0256621

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pixantrone

Description

Pixantrone, also known as pixuvri, belongs to the class of organic compounds known as isoquinoline quinones. These are isoquinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton. Based on a literature review very few articles have been published on Pixantrone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pixantrone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pixantrone 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

HMDB0256621
     RDKit          3D
Pixantrone
 43 45  0  0  0  0  0  0  0  0999 V2000
    5.3857   -1.2318    0.8900 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9312   -1.7687   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4312   -1.8903   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939   -0.5724   -0.1735 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -0.5224   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828   -1.7191   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6801   -1.7288   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -0.5627   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8379   -0.6628   -0.0967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4281   -1.9964   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186   -1.9892   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3688   -3.3519   -0.4511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7797    0.6188    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314    0.6215    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    1.8912    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637    1.9554    0.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218    3.1676    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2838    4.3654    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    5.5453    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654    5.4875    0.7722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327    4.3138    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380    3.1272    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004    1.8867    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463    1.9128    0.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650   -0.7806    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6943   -2.0483    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092   -1.0352   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4313   -2.7152   -0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0750   -2.3311   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993   -2.5034    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658    0.1950   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -2.6121   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819   -2.6808   -0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5228    0.0786    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0397   -2.6917    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0729   -2.3419   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3009   -1.5457    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2847   -1.3166   -1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5840   -4.0051   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7492   -3.6840    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695    4.3540    0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184    6.4893    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142    4.2780    0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 14  5  1  0
 22 17  1  0
 23 13  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
M  END


  Mrv1572004031602292D          

 24 26  0  0  0  0            999 V2000
    0.0000   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586   -0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167   -1.6501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167    1.6502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    2.0628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -2.0628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  8  1  0  0  0  0
 17  6  1  0  0  0  0
 18 24  1  0  0  0  0
 19 23  1  0  0  0  0
 20 17  2  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
  8 12  2  0  0  0  0
  6  5  2  0  0  0  0
 11 20  1  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 13  7  2  0  0  0  0
 14  5  1  0  0  0  0
 15  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256621

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=C(C=NC=C1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5O2/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24/h1-3,6,9,21-22H,4-5,7-8,18-19H2

> <INCHI_KEY>
PEZPMAYDXJQYRV-UHFFFAOYSA-N

> <FORMULA>
C17H19N5O2

> <MOLECULAR_WEIGHT>
325.372

> <EXACT_MASS>
325.153874872

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.09483769419404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,9-bis[(2-aminoethyl)amino]-5H,10H-benzo[g]isoquinoline-5,10-dione

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.35262228500000015

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.517440127346822

> <JCHEM_POLAR_SURFACE_AREA>
123.13

> <JCHEM_REFRACTIVITY>
95.28129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pixantrone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256621
     RDKit          3D
Pixantrone
 43 45  0  0  0  0  0  0  0  0999 V2000
    5.3857   -1.2318    0.8900 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9312   -1.7687   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4312   -1.8903   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939   -0.5724   -0.1735 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -0.5224   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828   -1.7191   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6801   -1.7288   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -0.5627   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8379   -0.6628   -0.0967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4281   -1.9964   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186   -1.9892   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3688   -3.3519   -0.4511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7797    0.6188    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314    0.6215    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    1.8912    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637    1.9554    0.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218    3.1676    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2838    4.3654    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    5.5453    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654    5.4875    0.7722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327    4.3138    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380    3.1272    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004    1.8867    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463    1.9128    0.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650   -0.7806    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6943   -2.0483    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092   -1.0352   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4313   -2.7152   -0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0750   -2.3311   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993   -2.5034    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658    0.1950   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -2.6121   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819   -2.6808   -0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5228    0.0786    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0397   -2.6917    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0729   -2.3419   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3009   -1.5457    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2847   -1.3166   -1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5840   -4.0051   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7492   -3.6840    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695    4.3540    0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184    6.4893    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142    4.2780    0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 14  5  1  0
 22 17  1  0
 23 13  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
M  END

HEADER    PROTEIN                                 03-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-16         0                                  
HETATM    1  C   UNK     0       0.000  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.330  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.330   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.668   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.338  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.338   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.330  -3.080   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.330   3.080   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -5.336  -0.770   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.668   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.998  -1.540   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.338  -3.080   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       1.338   3.080   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -3.998   1.540   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       5.336   3.850   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       5.336  -3.850   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -5.336   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.668  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.668   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.006  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.006   3.080   0.000  0.00  0.00           C+0
CONECT    1    2    3    7                                                  
CONECT    2    1    4    8                                                  
CONECT    3    1    5    9                                                  
CONECT    4    2    6   10                                                  
CONECT    5    6    3   14                                                  
CONECT    6   17    5    4                                                  
CONECT    7    1   13   15                                                  
CONECT    8   16   12    2                                                  
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11   20   14                                                       
CONECT   12    8   13                                                       
CONECT   13   12    7                                                       
CONECT   14   11    5                                                       
CONECT   15   21    7                                                       
CONECT   16    8   22                                                       
CONECT   17    6   20                                                       
CONECT   18   24                                                            
CONECT   19   23                                                            
CONECT   20   17   11                                                       
CONECT   21   15   23                                                       
CONECT   22   16   24                                                       
CONECT   23   19   21                                                       
CONECT   24   18   22                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0256621
HETATM    1  N1  UNL     1       5.386  -1.232   0.890  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.931  -1.769  -0.385  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.431  -1.890  -0.381  1.00  0.00           C  
HETATM    4  N2  UNL     1       2.794  -0.572  -0.173  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.375  -0.522  -0.144  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.683  -1.719  -0.308  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.680  -1.729  -0.288  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.434  -0.563  -0.105  1.00  0.00           C  
HETATM    9  N3  UNL     1      -2.838  -0.663  -0.097  1.00  0.00           N  
HETATM   10  C7  UNL     1      -3.428  -1.996  -0.283  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.919  -1.989  -0.258  1.00  0.00           C  
HETATM   12  N4  UNL     1      -5.369  -3.352  -0.451  1.00  0.00           N  
HETATM   13  C9  UNL     1      -0.780   0.619   0.058  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.631   0.621   0.036  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.318   1.891   0.211  1.00  0.00           C  
HETATM   16  O1  UNL     1       2.564   1.955   0.201  1.00  0.00           O  
HETATM   17  C12 UNL     1       0.622   3.168   0.410  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.284   4.365   0.575  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.578   5.545   0.759  1.00  0.00           C  
HETATM   20  N5  UNL     1      -0.765   5.488   0.772  1.00  0.00           N  
HETATM   21  C15 UNL     1      -1.433   4.314   0.611  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.738   3.127   0.426  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.500   1.887   0.256  1.00  0.00           C  
HETATM   24  O2  UNL     1      -2.746   1.913   0.280  1.00  0.00           O  
HETATM   25  H1  UNL     1       4.565  -0.781   1.344  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.694  -2.048   1.469  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.209  -1.035  -1.189  1.00  0.00           H  
HETATM   28  H4  UNL     1       5.431  -2.715  -0.626  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.075  -2.331  -1.325  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.099  -2.503   0.482  1.00  0.00           H  
HETATM   31  H7  UNL     1       3.466   0.195  -0.069  1.00  0.00           H  
HETATM   32  H8  UNL     1       1.255  -2.612  -0.449  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.182  -2.681  -0.420  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.523   0.079   0.023  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.040  -2.692   0.470  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.073  -2.342  -1.275  1.00  0.00           H  
HETATM   37  H13 UNL     1      -5.301  -1.546   0.689  1.00  0.00           H  
HETATM   38  H14 UNL     1      -5.285  -1.317  -1.076  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.584  -4.005  -0.688  1.00  0.00           H  
HETATM   40  H16 UNL     1      -5.749  -3.684   0.466  1.00  0.00           H  
HETATM   41  H17 UNL     1       2.370   4.354   0.556  1.00  0.00           H  
HETATM   42  H18 UNL     1       1.118   6.489   0.889  1.00  0.00           H  
HETATM   43  H19 UNL     1      -2.514   4.278   0.623  1.00  0.00           H  
CONECT    1    2   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   31
CONECT    5    6    6   14
CONECT    6    7   32
CONECT    7    8    8   33
CONECT    8    9   13
CONECT    9   10   34
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   39   40
CONECT   13   14   14   23
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   18   22
CONECT   18   19   41
CONECT   19   20   20   42
CONECT   20   21
CONECT   21   22   22   43
CONECT   22   23
CONECT   23   24   24
END

HMDB0256621
     RDKit          3D
Pixantrone
 43 45  0  0  0  0  0  0  0  0999 V2000
    5.3857   -1.2318    0.8900 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9312   -1.7687   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4312   -1.8903   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939   -0.5724   -0.1735 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -0.5224   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828   -1.7191   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6801   -1.7288   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -0.5627   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8379   -0.6628   -0.0967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4281   -1.9964   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186   -1.9892   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3688   -3.3519   -0.4511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7797    0.6188    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314    0.6215    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    1.8912    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637    1.9554    0.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218    3.1676    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2838    4.3654    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    5.5453    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654    5.4875    0.7722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327    4.3138    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380    3.1272    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004    1.8867    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463    1.9128    0.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650   -0.7806    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6943   -2.0483    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092   -1.0352   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4313   -2.7152   -0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0750   -2.3311   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993   -2.5034    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658    0.1950   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -2.6121   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819   -2.6808   -0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5228    0.0786    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0397   -2.6917    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0729   -2.3419   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3009   -1.5457    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2847   -1.3166   -1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5840   -4.0051   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7492   -3.6840    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695    4.3540    0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184    6.4893    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142    4.2780    0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 14  5  1  0
 22 17  1  0
 23 13  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Pixuvri	Kegg
6,9-AEA-biqdo	MeSH
Pixantrone	MeSH
5,8-Bis((2-aminoethyl)amino)-2-aza-anthracene-9,10-dione	MeSH
5,8-Bis(2-aminoethylamino)-2-azaanthracene-9,10-dione	MeSH
6,9-Bis((2-aminoethyl)amino)benzo(g)isoquinoline-5,10-dione	MeSH

Chemical Formula

C₁₇H₁₉N₅O₂

Average Molecular Weight

325.372

Monoisotopic Molecular Weight

325.153874872

IUPAC Name

6,9-bis[(2-aminoethyl)amino]-5H,10H-benzo[g]isoquinoline-5,10-dione

Traditional Name

pixantrone

CAS Registry Number

Not Available

SMILES

NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=C(C=NC=C1)C2=O

InChI Identifier

InChI=1S/C17H19N5O2/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24/h1-3,6,9,21-22H,4-5,7-8,18-19H2

InChI Key

PEZPMAYDXJQYRV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoquinoline quinones. These are isoquinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Isoquinoline quinones

Direct Parent

Isoquinoline quinones

Alternative Parents

Substituents

Isoquinoline quinone
Naphthalene
Pyridine carboxylic acid or derivatives
Aryl ketone
Secondary aliphatic/aromatic amine
Benzenoid
Pyridine
Heteroaromatic compound
Vinylogous amide
Ketone
Azacycle
Secondary amine
Hydrocarbon derivative
Amine
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Primary aliphatic amine
Organic oxide
Organic nitrogen 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	0.57	ALOGPS
logP	0.35	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	9.52	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	123.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	95.28 m³·mol⁻¹	ChemAxon
Polarizability	35.09 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	175.814	30932474
DeepCCS	[M-H]-	173.456	30932474
DeepCCS	[M-2H]-	206.89	30932474
DeepCCS	[M+Na]+	182.331	30932474
AllCCS	[M+H]+	177.0	32859911
AllCCS	[M+H-H2O]+	173.9	32859911
AllCCS	[M+NH4]+	179.8	32859911
AllCCS	[M+Na]+	180.7	32859911
AllCCS	[M-H]-	178.5	32859911
AllCCS	[M+Na-2H]-	178.3	32859911
AllCCS	[M+HCOO]-	178.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pixantrone	NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=C(C=NC=C1)C2=O	4536.8	Standard polar	33892256
Pixantrone	NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=C(C=NC=C1)C2=O	3905.7	Standard non polar	33892256
Pixantrone	NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=C(C=NC=C1)C2=O	3611.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pixantrone,1TMS,isomer #1	C[Si](C)(C)NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O	3485.2	Semi standard non polar	33892256
Pixantrone,1TMS,isomer #1	C[Si](C)(C)NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O	3495.2	Standard non polar	33892256
Pixantrone,1TMS,isomer #1	C[Si](C)(C)NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O	5200.1	Standard polar	33892256
Pixantrone,1TMS,isomer #2	C[Si](C)(C)NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O	3485.8	Semi standard non polar	33892256
Pixantrone,1TMS,isomer #2	C[Si](C)(C)NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O	3495.2	Standard non polar	33892256
Pixantrone,1TMS,isomer #2	C[Si](C)(C)NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O	5200.1	Standard polar	33892256
Pixantrone,1TMS,isomer #3	C[Si](C)(C)N(CCN)C1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O	3278.2	Semi standard non polar	33892256
Pixantrone,1TMS,isomer #3	C[Si](C)(C)N(CCN)C1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O	3356.1	Standard non polar	33892256
Pixantrone,1TMS,isomer #3	C[Si](C)(C)N(CCN)C1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O	5480.7	Standard polar	33892256
Pixantrone,1TMS,isomer #4	C[Si](C)(C)N(CCN)C1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O	3279.8	Semi standard non polar	33892256
Pixantrone,1TMS,isomer #4	C[Si](C)(C)N(CCN)C1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O	3348.5	Standard non polar	33892256
Pixantrone,1TMS,isomer #4	C[Si](C)(C)N(CCN)C1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O	5481.1	Standard polar	33892256
Pixantrone,2TMS,isomer #1	C[Si](C)(C)NCCNC1=CC=C(NCCN[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	3515.1	Semi standard non polar	33892256
Pixantrone,2TMS,isomer #1	C[Si](C)(C)NCCNC1=CC=C(NCCN[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	3698.6	Standard non polar	33892256
Pixantrone,2TMS,isomer #1	C[Si](C)(C)NCCNC1=CC=C(NCCN[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	4559.7	Standard polar	33892256
Pixantrone,2TMS,isomer #2	C[Si](C)(C)N(CCNC1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C	3556.2	Semi standard non polar	33892256
Pixantrone,2TMS,isomer #2	C[Si](C)(C)N(CCNC1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C	3658.7	Standard non polar	33892256
Pixantrone,2TMS,isomer #2	C[Si](C)(C)N(CCNC1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C	4972.5	Standard polar	33892256
Pixantrone,2TMS,isomer #3	C[Si](C)(C)NCCN(C1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C	3346.3	Semi standard non polar	33892256
Pixantrone,2TMS,isomer #3	C[Si](C)(C)NCCN(C1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C	3579.3	Standard non polar	33892256
Pixantrone,2TMS,isomer #3	C[Si](C)(C)NCCN(C1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C	4767.1	Standard polar	33892256
Pixantrone,2TMS,isomer #4	C[Si](C)(C)NCCNC1=CC=C(N(CCN)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	3309.1	Semi standard non polar	33892256
Pixantrone,2TMS,isomer #4	C[Si](C)(C)NCCNC1=CC=C(N(CCN)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	3585.0	Standard non polar	33892256
Pixantrone,2TMS,isomer #4	C[Si](C)(C)NCCNC1=CC=C(N(CCN)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	4668.2	Standard polar	33892256
Pixantrone,2TMS,isomer #5	C[Si](C)(C)N(CCNC1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C	3556.2	Semi standard non polar	33892256
Pixantrone,2TMS,isomer #5	C[Si](C)(C)N(CCNC1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C	3658.8	Standard non polar	33892256
Pixantrone,2TMS,isomer #5	C[Si](C)(C)N(CCNC1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C	4972.4	Standard polar	33892256
Pixantrone,2TMS,isomer #6	C[Si](C)(C)NCCN(C1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C	3346.7	Semi standard non polar	33892256
Pixantrone,2TMS,isomer #6	C[Si](C)(C)NCCN(C1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C	3569.7	Standard non polar	33892256
Pixantrone,2TMS,isomer #6	C[Si](C)(C)NCCN(C1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C	4767.0	Standard polar	33892256
Pixantrone,2TMS,isomer #7	C[Si](C)(C)NCCNC1=CC=C(N(CCN)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	3309.2	Semi standard non polar	33892256
Pixantrone,2TMS,isomer #7	C[Si](C)(C)NCCNC1=CC=C(N(CCN)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	3591.6	Standard non polar	33892256
Pixantrone,2TMS,isomer #7	C[Si](C)(C)NCCNC1=CC=C(N(CCN)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	4668.0	Standard polar	33892256
Pixantrone,2TMS,isomer #8	C[Si](C)(C)N(CCN)C1=CC=C(N(CCN)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	3119.0	Semi standard non polar	33892256
Pixantrone,2TMS,isomer #8	C[Si](C)(C)N(CCN)C1=CC=C(N(CCN)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	3427.6	Standard non polar	33892256
Pixantrone,2TMS,isomer #8	C[Si](C)(C)N(CCN)C1=CC=C(N(CCN)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	5024.9	Standard polar	33892256
Pixantrone,3TMS,isomer #1	C[Si](C)(C)NCCNC1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	3617.1	Semi standard non polar	33892256
Pixantrone,3TMS,isomer #1	C[Si](C)(C)NCCNC1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	3797.5	Standard non polar	33892256
Pixantrone,3TMS,isomer #1	C[Si](C)(C)NCCNC1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	4343.1	Standard polar	33892256
Pixantrone,3TMS,isomer #10	C[Si](C)(C)NCCN(C1=CC=C(N(CCN)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C	3197.2	Semi standard non polar	33892256
Pixantrone,3TMS,isomer #10	C[Si](C)(C)NCCN(C1=CC=C(N(CCN)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C	3586.9	Standard non polar	33892256
Pixantrone,3TMS,isomer #10	C[Si](C)(C)NCCN(C1=CC=C(N(CCN)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C	4328.7	Standard polar	33892256
Pixantrone,3TMS,isomer #2	C[Si](C)(C)NCCNC1=CC=C(N(CCN[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	3381.3	Semi standard non polar	33892256
Pixantrone,3TMS,isomer #2	C[Si](C)(C)NCCNC1=CC=C(N(CCN[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	3724.3	Standard non polar	33892256
Pixantrone,3TMS,isomer #2	C[Si](C)(C)NCCNC1=CC=C(N(CCN[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	4190.9	Standard polar	33892256
Pixantrone,3TMS,isomer #3	C[Si](C)(C)NCCNC1=CC=C(N(CCN[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	3380.1	Semi standard non polar	33892256
Pixantrone,3TMS,isomer #3	C[Si](C)(C)NCCNC1=CC=C(N(CCN[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	3717.6	Standard non polar	33892256
Pixantrone,3TMS,isomer #3	C[Si](C)(C)NCCNC1=CC=C(N(CCN[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	4192.6	Standard polar	33892256
Pixantrone,3TMS,isomer #4	C[Si](C)(C)NCCNC1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	3616.6	Semi standard non polar	33892256
Pixantrone,3TMS,isomer #4	C[Si](C)(C)NCCNC1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	3797.6	Standard non polar	33892256
Pixantrone,3TMS,isomer #4	C[Si](C)(C)NCCNC1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	4343.1	Standard polar	33892256
Pixantrone,3TMS,isomer #5	C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O	3429.4	Semi standard non polar	33892256
Pixantrone,3TMS,isomer #5	C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O	3679.6	Standard non polar	33892256
Pixantrone,3TMS,isomer #5	C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O	4543.3	Standard polar	33892256
Pixantrone,3TMS,isomer #6	C[Si](C)(C)N(CCN)C1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	3436.9	Semi standard non polar	33892256
Pixantrone,3TMS,isomer #6	C[Si](C)(C)N(CCN)C1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	3694.5	Standard non polar	33892256
Pixantrone,3TMS,isomer #6	C[Si](C)(C)N(CCN)C1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	4482.4	Standard polar	33892256
Pixantrone,3TMS,isomer #7	C[Si](C)(C)NCCN(C1=CC=C(N(CCN)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C	3197.3	Semi standard non polar	33892256
Pixantrone,3TMS,isomer #7	C[Si](C)(C)NCCN(C1=CC=C(N(CCN)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C	3586.6	Standard non polar	33892256
Pixantrone,3TMS,isomer #7	C[Si](C)(C)NCCN(C1=CC=C(N(CCN)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C	4328.8	Standard polar	33892256
Pixantrone,3TMS,isomer #8	C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O	3427.9	Semi standard non polar	33892256
Pixantrone,3TMS,isomer #8	C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O	3674.3	Standard non polar	33892256
Pixantrone,3TMS,isomer #8	C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O	4543.1	Standard polar	33892256
Pixantrone,3TMS,isomer #9	C[Si](C)(C)N(CCN)C1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	3436.9	Semi standard non polar	33892256
Pixantrone,3TMS,isomer #9	C[Si](C)(C)N(CCN)C1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	3699.0	Standard non polar	33892256
Pixantrone,3TMS,isomer #9	C[Si](C)(C)N(CCN)C1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	4482.6	Standard polar	33892256
Pixantrone,4TMS,isomer #1	C[Si](C)(C)N(CCNC1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C	3767.9	Semi standard non polar	33892256
Pixantrone,4TMS,isomer #1	C[Si](C)(C)N(CCNC1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C	3900.9	Standard non polar	33892256
Pixantrone,4TMS,isomer #1	C[Si](C)(C)N(CCNC1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C	4167.3	Standard polar	33892256
Pixantrone,4TMS,isomer #2	C[Si](C)(C)NCCN(C1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C	3516.1	Semi standard non polar	33892256
Pixantrone,4TMS,isomer #2	C[Si](C)(C)NCCN(C1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C	3809.1	Standard non polar	33892256
Pixantrone,4TMS,isomer #2	C[Si](C)(C)NCCN(C1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C	4040.0	Standard polar	33892256
Pixantrone,4TMS,isomer #3	C[Si](C)(C)NCCNC1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	3475.2	Semi standard non polar	33892256
Pixantrone,4TMS,isomer #3	C[Si](C)(C)NCCNC1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	3762.2	Standard non polar	33892256
Pixantrone,4TMS,isomer #3	C[Si](C)(C)NCCNC1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	4034.1	Standard polar	33892256
Pixantrone,4TMS,isomer #4	C[Si](C)(C)NCCN(C1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C	3514.5	Semi standard non polar	33892256
Pixantrone,4TMS,isomer #4	C[Si](C)(C)NCCN(C1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C	3813.8	Standard non polar	33892256
Pixantrone,4TMS,isomer #4	C[Si](C)(C)NCCN(C1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C	4038.7	Standard polar	33892256
Pixantrone,4TMS,isomer #5	C[Si](C)(C)NCCN(C1=CC=C(N(CCN[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C	3283.9	Semi standard non polar	33892256
Pixantrone,4TMS,isomer #5	C[Si](C)(C)NCCN(C1=CC=C(N(CCN[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C	3704.3	Standard non polar	33892256
Pixantrone,4TMS,isomer #5	C[Si](C)(C)NCCN(C1=CC=C(N(CCN[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C	3917.3	Standard polar	33892256
Pixantrone,4TMS,isomer #6	C[Si](C)(C)NCCNC1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	3474.8	Semi standard non polar	33892256
Pixantrone,4TMS,isomer #6	C[Si](C)(C)NCCNC1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	3758.3	Standard non polar	33892256
Pixantrone,4TMS,isomer #6	C[Si](C)(C)NCCNC1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	4035.4	Standard polar	33892256
Pixantrone,4TMS,isomer #7	C[Si](C)(C)N(CCN)C1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	3346.5	Semi standard non polar	33892256
Pixantrone,4TMS,isomer #7	C[Si](C)(C)N(CCN)C1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	3659.8	Standard non polar	33892256
Pixantrone,4TMS,isomer #7	C[Si](C)(C)N(CCN)C1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	4199.5	Standard polar	33892256
Pixantrone,4TMS,isomer #8	C[Si](C)(C)N(CCN)C1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	3346.6	Semi standard non polar	33892256
Pixantrone,4TMS,isomer #8	C[Si](C)(C)N(CCN)C1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	3659.9	Standard non polar	33892256
Pixantrone,4TMS,isomer #8	C[Si](C)(C)N(CCN)C1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	4199.4	Standard polar	33892256
Pixantrone,5TMS,isomer #1	C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	3659.2	Semi standard non polar	33892256
Pixantrone,5TMS,isomer #1	C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	3863.7	Standard non polar	33892256
Pixantrone,5TMS,isomer #1	C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	3895.1	Standard polar	33892256
Pixantrone,5TMS,isomer #2	C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	3661.1	Semi standard non polar	33892256
Pixantrone,5TMS,isomer #2	C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	3860.1	Standard non polar	33892256
Pixantrone,5TMS,isomer #2	C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	3896.4	Standard polar	33892256
Pixantrone,5TMS,isomer #3	C[Si](C)(C)NCCN(C1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C	3426.0	Semi standard non polar	33892256
Pixantrone,5TMS,isomer #3	C[Si](C)(C)NCCN(C1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C	3743.0	Standard non polar	33892256
Pixantrone,5TMS,isomer #3	C[Si](C)(C)NCCN(C1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C	3777.5	Standard polar	33892256
Pixantrone,5TMS,isomer #4	C[Si](C)(C)NCCN(C1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C	3426.3	Semi standard non polar	33892256
Pixantrone,5TMS,isomer #4	C[Si](C)(C)NCCN(C1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C	3742.9	Standard non polar	33892256
Pixantrone,5TMS,isomer #4	C[Si](C)(C)NCCN(C1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C	3777.5	Standard polar	33892256
Pixantrone,6TMS,isomer #1	C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	3625.2	Semi standard non polar	33892256
Pixantrone,6TMS,isomer #1	C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	3790.0	Standard non polar	33892256
Pixantrone,6TMS,isomer #1	C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	3663.6	Standard polar	33892256
Pixantrone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O	3743.7	Semi standard non polar	33892256
Pixantrone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O	3740.6	Standard non polar	33892256
Pixantrone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O	5106.2	Standard polar	33892256
Pixantrone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O	3744.2	Semi standard non polar	33892256
Pixantrone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O	3740.6	Standard non polar	33892256
Pixantrone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O	5106.2	Standard polar	33892256
Pixantrone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O	3541.4	Semi standard non polar	33892256
Pixantrone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O	3555.9	Standard non polar	33892256
Pixantrone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O	5392.1	Standard polar	33892256
Pixantrone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O	3541.5	Semi standard non polar	33892256
Pixantrone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O	3549.4	Standard non polar	33892256
Pixantrone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O	5392.2	Standard polar	33892256
Pixantrone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCNC1=CC=C(NCCN[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	3977.9	Semi standard non polar	33892256
Pixantrone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCNC1=CC=C(NCCN[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	4086.9	Standard non polar	33892256
Pixantrone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCNC1=CC=C(NCCN[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	4504.1	Standard polar	33892256
Pixantrone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCNC1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C	4002.1	Semi standard non polar	33892256
Pixantrone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCNC1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C	4032.8	Standard non polar	33892256
Pixantrone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCNC1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C	4776.4	Standard polar	33892256
Pixantrone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C	3780.7	Semi standard non polar	33892256
Pixantrone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C	3943.0	Standard non polar	33892256
Pixantrone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C	4672.5	Standard polar	33892256
Pixantrone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCNC1=CC=C(N(CCN)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	3739.0	Semi standard non polar	33892256
Pixantrone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCNC1=CC=C(N(CCN)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	3941.6	Standard non polar	33892256
Pixantrone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCNC1=CC=C(N(CCN)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	4607.0	Standard polar	33892256
Pixantrone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCNC1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4002.2	Semi standard non polar	33892256
Pixantrone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCNC1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4032.6	Standard non polar	33892256
Pixantrone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCNC1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4776.4	Standard polar	33892256
Pixantrone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C(C)(C)C	3782.4	Semi standard non polar	33892256
Pixantrone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C(C)(C)C	3936.0	Standard non polar	33892256
Pixantrone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4672.1	Standard polar	33892256
Pixantrone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCNC1=CC=C(N(CCN)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	3739.6	Semi standard non polar	33892256
Pixantrone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCNC1=CC=C(N(CCN)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	3946.0	Standard non polar	33892256
Pixantrone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCNC1=CC=C(N(CCN)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	4607.3	Standard polar	33892256
Pixantrone,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(N(CCN)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	3577.9	Semi standard non polar	33892256
Pixantrone,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(N(CCN)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	3781.9	Standard non polar	33892256
Pixantrone,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(N(CCN)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	4926.9	Standard polar	33892256
Pixantrone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCNC1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	4234.4	Semi standard non polar	33892256
Pixantrone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCNC1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	4300.8	Standard non polar	33892256
Pixantrone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCNC1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	4363.6	Standard polar	33892256
Pixantrone,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(N(CCN)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C(C)(C)C	3794.8	Semi standard non polar	33892256
Pixantrone,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(N(CCN)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4077.8	Standard non polar	33892256
Pixantrone,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(N(CCN)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4390.5	Standard polar	33892256
Pixantrone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCNC1=CC=C(N(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	3981.0	Semi standard non polar	33892256
Pixantrone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCNC1=CC=C(N(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	4197.3	Standard non polar	33892256
Pixantrone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCNC1=CC=C(N(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	4290.7	Standard polar	33892256
Pixantrone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCNC1=CC=C(N(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	3980.1	Semi standard non polar	33892256
Pixantrone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCNC1=CC=C(N(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	4192.7	Standard non polar	33892256
Pixantrone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCNC1=CC=C(N(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	4291.8	Standard polar	33892256
Pixantrone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCNC1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	4234.5	Semi standard non polar	33892256
Pixantrone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCNC1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	4300.9	Standard non polar	33892256
Pixantrone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCNC1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	4363.6	Standard polar	33892256
Pixantrone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O	4057.8	Semi standard non polar	33892256
Pixantrone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O	4171.7	Standard non polar	33892256
Pixantrone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O	4476.0	Standard polar	33892256
Pixantrone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	4047.8	Semi standard non polar	33892256
Pixantrone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	4157.3	Standard non polar	33892256
Pixantrone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	4447.0	Standard polar	33892256
Pixantrone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(N(CCN)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C	3794.6	Semi standard non polar	33892256
Pixantrone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(N(CCN)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C	4077.8	Standard non polar	33892256
Pixantrone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(N(CCN)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C	4390.5	Standard polar	33892256
Pixantrone,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O	4060.4	Semi standard non polar	33892256
Pixantrone,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O	4167.5	Standard non polar	33892256
Pixantrone,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O	4475.6	Standard polar	33892256
Pixantrone,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	4044.9	Semi standard non polar	33892256
Pixantrone,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	4159.9	Standard non polar	33892256
Pixantrone,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	4447.4	Standard polar	33892256
Pixantrone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCNC1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C	4527.7	Semi standard non polar	33892256
Pixantrone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCNC1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C	4506.1	Standard non polar	33892256
Pixantrone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCNC1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C	4254.0	Standard polar	33892256
Pixantrone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4293.1	Semi standard non polar	33892256
Pixantrone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4395.1	Standard non polar	33892256
Pixantrone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4199.3	Standard polar	33892256
Pixantrone,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCNC1=CC=C(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	4281.2	Semi standard non polar	33892256
Pixantrone,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCNC1=CC=C(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	4375.1	Standard non polar	33892256
Pixantrone,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCNC1=CC=C(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	4196.4	Standard polar	33892256
Pixantrone,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C	4288.6	Semi standard non polar	33892256
Pixantrone,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C	4399.4	Standard non polar	33892256
Pixantrone,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C	4198.3	Standard polar	33892256
Pixantrone,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(N(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C	4010.0	Semi standard non polar	33892256
Pixantrone,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(N(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C	4268.8	Standard non polar	33892256
Pixantrone,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(N(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C	4149.9	Standard polar	33892256
Pixantrone,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCNC1=CC=C(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	4285.8	Semi standard non polar	33892256
Pixantrone,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCNC1=CC=C(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	4370.9	Standard non polar	33892256
Pixantrone,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCNC1=CC=C(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	4197.3	Standard polar	33892256
Pixantrone,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	4166.9	Semi standard non polar	33892256
Pixantrone,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	4221.3	Standard non polar	33892256
Pixantrone,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	4298.3	Standard polar	33892256
Pixantrone,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	4167.0	Semi standard non polar	33892256
Pixantrone,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	4221.5	Standard non polar	33892256
Pixantrone,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	4298.3	Standard polar	33892256
Pixantrone,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	4591.7	Semi standard non polar	33892256
Pixantrone,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	4556.0	Standard non polar	33892256
Pixantrone,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O	4103.6	Standard polar	33892256
Pixantrone,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	4592.4	Semi standard non polar	33892256
Pixantrone,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	4555.3	Standard non polar	33892256
Pixantrone,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O	4104.3	Standard polar	33892256
Pixantrone,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4368.0	Semi standard non polar	33892256
Pixantrone,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4417.0	Standard non polar	33892256
Pixantrone,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4065.3	Standard polar	33892256
Pixantrone,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C	4368.2	Semi standard non polar	33892256
Pixantrone,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C	4417.0	Standard non polar	33892256
Pixantrone,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C	4065.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pixantrone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000y-4190000000-c2963394212ecd4f0fcc	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pixantrone 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 - Pixantrone 10V, Positive-QTOF	splash10-056r-2049000000-f0e1a59e769ca5187df6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pixantrone 20V, Positive-QTOF	splash10-0006-9073000000-7b5ca1c706a7a1876075	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pixantrone 40V, Positive-QTOF	splash10-0006-9270000000-7d5da6e56966c64c3a6a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pixantrone 10V, Negative-QTOF	splash10-00di-1029000000-827b0bab2b9b476461c0	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pixantrone 20V, Negative-QTOF	splash10-00di-2189000000-4de889808233542202c0	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pixantrone 40V, Negative-QTOF	splash10-0pbl-5090000000-8fb86cd110e4e4d80392	2017-07-26	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

DB06193

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

118174

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pixantrone

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Pixantrone (HMDB0256621)

MOL for HMDB0256621 (Pixantrone)

3D MOL for HMDB0256621 (Pixantrone)

3D SDF for HMDB0256621 (Pixantrone)

3D-SDF for HMDB0256621 (Pixantrone)

PDB for HMDB0256621 (Pixantrone)

3D PDB for HMDB0256621 (Pixantrone)

SMILES for HMDB0256621 (Pixantrone)

INCHI for HMDB0256621 (Pixantrone)

Structure for HMDB0256621 (Pixantrone)

3D Structure for HMDB0256621 (Pixantrone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra