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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:46:05 UTC

Update Date

2021-09-26 23:00:00 UTC

HMDB ID

HMDB0249263

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bisantrene

Description

bisantrene belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. Based on a literature review a small amount of articles have been published on bisantrene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bisantrene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bisantrene 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

  Mrv1533004241522562D          

 30 34  0  0  0  0            999 V2000
   -0.5912    3.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    4.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    4.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    3.3769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -3.7080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -3.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -2.5519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
  9 22  1  0  0  0  0
 23 16  1  4  0  0  0
 23 24  2  0  0  0  0
 24 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
M  END

HMDB0249263
     RDKit          3D
Bisantrene
 52 56  0  0  0  0  0  0  0  0999 V2000
    2.5979   -0.2458   -1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185   -1.1837   -0.7706 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7220   -1.2889   -1.2283 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101   -0.6911   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300   -1.1018    0.5753 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4042   -0.2859    1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6509    0.7067   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4969    0.4887   -0.9028 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536   -0.1906   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700   -1.1368    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096   -2.2349    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111   -3.2494    1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3644   -3.1188    1.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -2.0192    1.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -1.0303    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026    0.0667    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758    0.2321    0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589   -0.5323    1.5843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7671   -0.2338    1.9242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7655    0.1195    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7307    0.9327    1.1457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5759    1.0934   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1663   -0.1104   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8439   -0.3685   -0.3765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530    1.0518   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121    2.1320   -0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551    3.1070   -1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156    2.9986   -2.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706    1.8842   -1.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515    0.9052   -0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0227    0.5325   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9432   -1.8006   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3417   -0.8802    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1382    0.2863    1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6705    1.7622    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5646    0.4620   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371    1.1334   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297   -2.3967    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584   -4.0932    1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055   -3.8689    2.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525   -1.9861    1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3455    1.1109    0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0375   -0.2673    2.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6427    0.9675    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3813    2.0202   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1534    0.2087   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8465   -0.9708   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0533   -0.8405   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204    2.3276   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369    3.9755   -1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6648    3.7451   -2.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674    1.8757   -2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 16 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
  8  4  1  0
 30  9  2  0
 15 10  1  0
 24 20  1  0
 30 25  1  0
  1 31  1  0
  3 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 17 42  1  0
 19 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
M  END

  Mrv1533004241522562D          

 30 34  0  0  0  0            999 V2000
   -0.5912    3.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    4.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    4.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    3.3769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -3.7080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -3.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -2.5519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
  9 22  1  0  0  0  0
 23 16  1  4  0  0  0
 23 24  2  0  0  0  0
 24 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249263

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CN=C(NN=CC2=C3C=CC=CC3=C(C=NNC3=NCCN3)C3=CC=CC=C23)N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N8/c1-2-6-16-15(5-1)19(13-27-29-21-23-9-10-24-21)17-7-3-4-8-18(17)20(16)14-28-30-22-25-11-12-26-22/h1-8,13-14H,9-12H2,(H2,23,24,29)(H2,25,26,30)

> <INCHI_KEY>
NJSMWLQOCQIOPE-UHFFFAOYSA-N

> <FORMULA>
C22H22N8

> <MOLECULAR_WEIGHT>
398.474

> <EXACT_MASS>
398.19674274

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
44.441166704475606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[(10-{[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazin-1-ylidene]methyl}anthracen-9-yl)methylidene]hydrazin-1-yl}-4,5-dihydro-1H-imidazole

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
2.599714643333333

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.76417117091829

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.76417117091829

> <JCHEM_PKA_STRONGEST_BASIC>
6.210499263327432

> <JCHEM_POLAR_SURFACE_AREA>
97.56

> <JCHEM_REFRACTIVITY>
140.31860000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[(10-{[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazin-1-ylidene]methyl}anthracen-9-yl)methylidene]hydrazin-1-yl}-4,5-dihydro-1H-imidazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249263
     RDKit          3D
Bisantrene
 52 56  0  0  0  0  0  0  0  0999 V2000
    2.5979   -0.2458   -1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185   -1.1837   -0.7706 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7220   -1.2889   -1.2283 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101   -0.6911   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300   -1.1018    0.5753 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4042   -0.2859    1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6509    0.7067   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4969    0.4887   -0.9028 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536   -0.1906   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700   -1.1368    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096   -2.2349    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111   -3.2494    1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3644   -3.1188    1.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -2.0192    1.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -1.0303    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026    0.0667    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758    0.2321    0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589   -0.5323    1.5843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7671   -0.2338    1.9242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7655    0.1195    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7307    0.9327    1.1457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5759    1.0934   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1663   -0.1104   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8439   -0.3685   -0.3765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530    1.0518   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121    2.1320   -0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551    3.1070   -1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156    2.9986   -2.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706    1.8842   -1.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515    0.9052   -0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0227    0.5325   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9432   -1.8006   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3417   -0.8802    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1382    0.2863    1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6705    1.7622    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5646    0.4620   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371    1.1334   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297   -2.3967    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584   -4.0932    1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055   -3.8689    2.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525   -1.9861    1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3455    1.1109    0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0375   -0.2673    2.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6427    0.9675    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3813    2.0202   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1534    0.2087   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8465   -0.9708   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0533   -0.8405   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204    2.3276   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369    3.9755   -1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6648    3.7451   -2.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674    1.8757   -2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 16 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
  8  4  1  0
 30  9  2  0
 15 10  1  0
 24 20  1  0
 30 25  1  0
  1 31  1  0
  3 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 17 42  1  0
 19 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -1.104   7.448   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.334   8.782   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.173   8.462   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.073   6.304   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       2.667   6.160   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       1.173  -6.922   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -0.334  -7.242   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.104  -5.908   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      -0.073  -4.764   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17    9                                                  
CONECT   23   16   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   26                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

COMPND    HMDB0249263
HETATM    1  C1  UNL     1       2.598  -0.246  -1.022  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.418  -1.184  -0.771  1.00  0.00           N  
HETATM    3  N2  UNL     1       4.722  -1.289  -1.228  1.00  0.00           N  
HETATM    4  C2  UNL     1       5.810  -0.691  -0.507  1.00  0.00           C  
HETATM    5  N3  UNL     1       6.330  -1.102   0.575  1.00  0.00           N  
HETATM    6  C3  UNL     1       7.404  -0.286   1.048  1.00  0.00           C  
HETATM    7  C4  UNL     1       7.651   0.707  -0.065  1.00  0.00           C  
HETATM    8  N4  UNL     1       6.497   0.489  -0.903  1.00  0.00           N  
HETATM    9  C5  UNL     1       1.254  -0.191  -0.517  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.670  -1.137   0.303  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.410  -2.235   0.686  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.911  -3.249   1.514  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.364  -3.119   1.945  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.151  -2.019   1.579  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.653  -1.030   0.767  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.403   0.067   0.389  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.776   0.232   0.837  1.00  0.00           C  
HETATM   18  N5  UNL     1      -3.459  -0.532   1.584  1.00  0.00           N  
HETATM   19  N6  UNL     1      -4.767  -0.234   1.924  1.00  0.00           N  
HETATM   20  C14 UNL     1      -5.766   0.119   0.949  1.00  0.00           C  
HETATM   21  N7  UNL     1      -6.731   0.933   1.146  1.00  0.00           N  
HETATM   22  C15 UNL     1      -7.576   1.093  -0.013  1.00  0.00           C  
HETATM   23  C16 UNL     1      -7.166  -0.110  -0.856  1.00  0.00           C  
HETATM   24  N8  UNL     1      -5.844  -0.368  -0.377  1.00  0.00           N  
HETATM   25  C17 UNL     1      -0.853   1.052  -0.442  1.00  0.00           C  
HETATM   26  C18 UNL     1      -1.612   2.132  -0.806  1.00  0.00           C  
HETATM   27  C19 UNL     1      -1.055   3.107  -1.633  1.00  0.00           C  
HETATM   28  C20 UNL     1       0.216   2.999  -2.076  1.00  0.00           C  
HETATM   29  C21 UNL     1       0.971   1.884  -1.689  1.00  0.00           C  
HETATM   30  C22 UNL     1       0.452   0.905  -0.874  1.00  0.00           C  
HETATM   31  H1  UNL     1       3.023   0.533  -1.675  1.00  0.00           H  
HETATM   32  H2  UNL     1       4.943  -1.801  -2.100  1.00  0.00           H  
HETATM   33  H3  UNL     1       8.342  -0.880   1.215  1.00  0.00           H  
HETATM   34  H4  UNL     1       7.138   0.286   1.952  1.00  0.00           H  
HETATM   35  H5  UNL     1       7.671   1.762   0.305  1.00  0.00           H  
HETATM   36  H6  UNL     1       8.565   0.462  -0.648  1.00  0.00           H  
HETATM   37  H7  UNL     1       6.237   1.133  -1.682  1.00  0.00           H  
HETATM   38  H8  UNL     1       2.430  -2.397   0.377  1.00  0.00           H  
HETATM   39  H9  UNL     1       1.558  -4.093   1.777  1.00  0.00           H  
HETATM   40  H10 UNL     1      -0.806  -3.869   2.586  1.00  0.00           H  
HETATM   41  H11 UNL     1      -2.152  -1.986   1.961  1.00  0.00           H  
HETATM   42  H12 UNL     1      -3.345   1.111   0.521  1.00  0.00           H  
HETATM   43  H13 UNL     1      -5.037  -0.267   2.932  1.00  0.00           H  
HETATM   44  H14 UNL     1      -8.643   0.968   0.208  1.00  0.00           H  
HETATM   45  H15 UNL     1      -7.381   2.020  -0.555  1.00  0.00           H  
HETATM   46  H16 UNL     1      -7.153   0.209  -1.910  1.00  0.00           H  
HETATM   47  H17 UNL     1      -7.847  -0.971  -0.697  1.00  0.00           H  
HETATM   48  H18 UNL     1      -5.053  -0.840  -0.909  1.00  0.00           H  
HETATM   49  H19 UNL     1      -2.620   2.328  -0.523  1.00  0.00           H  
HETATM   50  H20 UNL     1      -1.637   3.976  -1.938  1.00  0.00           H  
HETATM   51  H21 UNL     1       0.665   3.745  -2.718  1.00  0.00           H  
HETATM   52  H22 UNL     1       1.967   1.876  -2.083  1.00  0.00           H  
CONECT    1    2    2    9   31
CONECT    2    3
CONECT    3    4   32
CONECT    4    5    5    8
CONECT    5    6
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8   37
CONECT    9   10   30   30
CONECT   10   11   11   15
CONECT   11   12   38
CONECT   12   13   13   39
CONECT   13   14   40
CONECT   14   15   15   41
CONECT   15   16
CONECT   16   17   25   25
CONECT   17   18   18   42
CONECT   18   19
CONECT   19   20   43
CONECT   20   21   21   24
CONECT   21   22
CONECT   22   23   44   45
CONECT   23   24   46   47
CONECT   24   48
CONECT   25   26   30
CONECT   26   27   27   49
CONECT   27   28   50
CONECT   28   29   29   51
CONECT   29   30   52
END

HMDB0249263
     RDKit          3D
Bisantrene
 52 56  0  0  0  0  0  0  0  0999 V2000
    2.5979   -0.2458   -1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185   -1.1837   -0.7706 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7220   -1.2889   -1.2283 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101   -0.6911   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300   -1.1018    0.5753 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4042   -0.2859    1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6509    0.7067   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4969    0.4887   -0.9028 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536   -0.1906   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700   -1.1368    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096   -2.2349    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111   -3.2494    1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3644   -3.1188    1.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -2.0192    1.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -1.0303    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026    0.0667    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758    0.2321    0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589   -0.5323    1.5843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7671   -0.2338    1.9242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7655    0.1195    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7307    0.9327    1.1457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5759    1.0934   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1663   -0.1104   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8439   -0.3685   -0.3765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530    1.0518   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121    2.1320   -0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551    3.1070   -1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156    2.9986   -2.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706    1.8842   -1.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515    0.9052   -0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0227    0.5325   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9432   -1.8006   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3417   -0.8802    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1382    0.2863    1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6705    1.7622    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5646    0.4620   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371    1.1334   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297   -2.3967    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584   -4.0932    1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055   -3.8689    2.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525   -1.9861    1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3455    1.1109    0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0375   -0.2673    2.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6427    0.9675    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3813    2.0202   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1534    0.2087   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8465   -0.9708   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0533   -0.8405   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204    2.3276   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369    3.9755   -1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6648    3.7451   -2.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674    1.8757   -2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 16 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
  8  4  1  0
 30  9  2  0
 15 10  1  0
 24 20  1  0
 30 25  1  0
  1 31  1  0
  3 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 17 42  1  0
 19 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9,10-Anthracendicarbaldehyde bis(2-imidazolin-2-ylhydrazone)	ChEBI
Bisantreno	ChEBI
Bisantrenum	ChEBI
9,10-Anthracenedicarboxaldehyde bis(4,5-dihydro-1H-imidazol-2-yl)hydrazone	MeSH
Bisantrene dihydrochloride	MeSH

Chemical Formula

C₂₂H₂₂N₈

Average Molecular Weight

398.474

Monoisotopic Molecular Weight

398.19674274

IUPAC Name

2-{2-[(10-{[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazin-1-ylidene]methyl}anthracen-9-yl)methylidene]hydrazin-1-yl}-4,5-dihydro-1H-imidazole

Traditional Name

2-{2-[(10-{[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazin-1-ylidene]methyl}anthracen-9-yl)methylidene]hydrazin-1-yl}-4,5-dihydro-1H-imidazole

CAS Registry Number

Not Available

SMILES

C1CN=C(NN=CC2=C3C=CC=CC3=C(C=NNC3=NCCN3)C3=CC=CC=C23)N1

InChI Identifier

InChI=1S/C22H22N8/c1-2-6-16-15(5-1)19(13-27-29-21-23-9-10-24-21)17-7-3-4-8-18(17)20(16)14-28-30-22-25-11-12-26-22/h1-8,13-14H,9-12H2,(H2,23,24,29)(H2,25,26,30)

InChI Key

NJSMWLQOCQIOPE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Not Available

Direct Parent

Anthracenes

Alternative Parents

Substituents

Anthracene
2-imidazoline
Guanidine
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen 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)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.24	ALOGPS
logP	2.6	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	19.76	ChemAxon
pKa (Strongest Basic)	6.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.56 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	140.32 m³·mol⁻¹	ChemAxon
Polarizability	44.44 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	223.977	30932474
DeepCCS	[M+Na]+	199.205	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bisantrene	C1CN=C(NN=CC2=C3C=CC=CC3=C(C=NNC3=NCCN3)C3=CC=CC=C23)N1	4605.8	Standard polar	33892256
Bisantrene	C1CN=C(NN=CC2=C3C=CC=CC3=C(C=NNC3=NCCN3)C3=CC=CC=C23)N1	3474.4	Standard non polar	33892256
Bisantrene	C1CN=C(NN=CC2=C3C=CC=CC3=C(C=NNC3=NCCN3)C3=CC=CC=C23)N1	4467.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Bisantrene,1TMS,isomer #1	C[Si](C)(C)N(N=CC1=C2C=CC=CC2=C(C=NNC2=NCCN2)C2=CC=CC=C12)C1=NCCN1	4367.4	Semi standard non polar	33892256
Bisantrene,1TMS,isomer #1	C[Si](C)(C)N(N=CC1=C2C=CC=CC2=C(C=NNC2=NCCN2)C2=CC=CC=C12)C1=NCCN1	3651.2	Standard non polar	33892256
Bisantrene,1TMS,isomer #1	C[Si](C)(C)N(N=CC1=C2C=CC=CC2=C(C=NNC2=NCCN2)C2=CC=CC=C12)C1=NCCN1	7900.4	Standard polar	33892256
Bisantrene,1TMS,isomer #2	C[Si](C)(C)N1CCN=C1NN=CC1=C2C=CC=CC2=C(C=NNC2=NCCN2)C2=CC=CC=C12	4376.8	Semi standard non polar	33892256
Bisantrene,1TMS,isomer #2	C[Si](C)(C)N1CCN=C1NN=CC1=C2C=CC=CC2=C(C=NNC2=NCCN2)C2=CC=CC=C12	3686.1	Standard non polar	33892256
Bisantrene,1TMS,isomer #2	C[Si](C)(C)N1CCN=C1NN=CC1=C2C=CC=CC2=C(C=NNC2=NCCN2)C2=CC=CC=C12	7409.3	Standard polar	33892256
Bisantrene,2TMS,isomer #1	C[Si](C)(C)N(N=CC1=C2C=CC=CC2=C(C=NN(C2=NCCN2)[Si](C)(C)C)C2=CC=CC=C12)C1=NCCN1	4241.3	Semi standard non polar	33892256
Bisantrene,2TMS,isomer #1	C[Si](C)(C)N(N=CC1=C2C=CC=CC2=C(C=NN(C2=NCCN2)[Si](C)(C)C)C2=CC=CC=C12)C1=NCCN1	3652.8	Standard non polar	33892256
Bisantrene,2TMS,isomer #1	C[Si](C)(C)N(N=CC1=C2C=CC=CC2=C(C=NN(C2=NCCN2)[Si](C)(C)C)C2=CC=CC=C12)C1=NCCN1	7845.3	Standard polar	33892256
Bisantrene,2TMS,isomer #2	C[Si](C)(C)N1CCN=C1NN=CC1=C2C=CC=CC2=C(C=NN(C2=NCCN2)[Si](C)(C)C)C2=CC=CC=C12	4251.6	Semi standard non polar	33892256
Bisantrene,2TMS,isomer #2	C[Si](C)(C)N1CCN=C1NN=CC1=C2C=CC=CC2=C(C=NN(C2=NCCN2)[Si](C)(C)C)C2=CC=CC=C12	3686.0	Standard non polar	33892256
Bisantrene,2TMS,isomer #2	C[Si](C)(C)N1CCN=C1NN=CC1=C2C=CC=CC2=C(C=NN(C2=NCCN2)[Si](C)(C)C)C2=CC=CC=C12	7359.4	Standard polar	33892256
Bisantrene,2TMS,isomer #3	C[Si](C)(C)N1CCN=C1N(N=CC1=C2C=CC=CC2=C(C=NNC2=NCCN2)C2=CC=CC=C12)[Si](C)(C)C	4207.4	Semi standard non polar	33892256
Bisantrene,2TMS,isomer #3	C[Si](C)(C)N1CCN=C1N(N=CC1=C2C=CC=CC2=C(C=NNC2=NCCN2)C2=CC=CC=C12)[Si](C)(C)C	3628.0	Standard non polar	33892256
Bisantrene,2TMS,isomer #3	C[Si](C)(C)N1CCN=C1N(N=CC1=C2C=CC=CC2=C(C=NNC2=NCCN2)C2=CC=CC=C12)[Si](C)(C)C	7329.1	Standard polar	33892256
Bisantrene,2TMS,isomer #4	C[Si](C)(C)N1CCN=C1NN=CC1=C2C=CC=CC2=C(C=NNC2=NCCN2[Si](C)(C)C)C2=CC=CC=C12	4262.5	Semi standard non polar	33892256
Bisantrene,2TMS,isomer #4	C[Si](C)(C)N1CCN=C1NN=CC1=C2C=CC=CC2=C(C=NNC2=NCCN2[Si](C)(C)C)C2=CC=CC=C12	3711.7	Standard non polar	33892256
Bisantrene,2TMS,isomer #4	C[Si](C)(C)N1CCN=C1NN=CC1=C2C=CC=CC2=C(C=NNC2=NCCN2[Si](C)(C)C)C2=CC=CC=C12	6896.4	Standard polar	33892256
Bisantrene,3TMS,isomer #1	C[Si](C)(C)N1CCN=C1N(N=CC1=C2C=CC=CC2=C(C=NN(C2=NCCN2)[Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	4101.0	Semi standard non polar	33892256
Bisantrene,3TMS,isomer #1	C[Si](C)(C)N1CCN=C1N(N=CC1=C2C=CC=CC2=C(C=NN(C2=NCCN2)[Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3564.3	Standard non polar	33892256
Bisantrene,3TMS,isomer #1	C[Si](C)(C)N1CCN=C1N(N=CC1=C2C=CC=CC2=C(C=NN(C2=NCCN2)[Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	7185.3	Standard polar	33892256
Bisantrene,3TMS,isomer #2	C[Si](C)(C)N1CCN=C1NN=CC1=C2C=CC=CC2=C(C=NN(C2=NCCN2[Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C12	4089.4	Semi standard non polar	33892256
Bisantrene,3TMS,isomer #2	C[Si](C)(C)N1CCN=C1NN=CC1=C2C=CC=CC2=C(C=NN(C2=NCCN2[Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C12	3569.2	Standard non polar	33892256
Bisantrene,3TMS,isomer #2	C[Si](C)(C)N1CCN=C1NN=CC1=C2C=CC=CC2=C(C=NN(C2=NCCN2[Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C12	6680.7	Standard polar	33892256
Bisantrene,4TMS,isomer #1	C[Si](C)(C)N1CCN=C1N(N=CC1=C2C=CC=CC2=C(C=NN(C2=NCCN2[Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3932.3	Semi standard non polar	33892256
Bisantrene,4TMS,isomer #1	C[Si](C)(C)N1CCN=C1N(N=CC1=C2C=CC=CC2=C(C=NN(C2=NCCN2[Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3475.9	Standard non polar	33892256
Bisantrene,4TMS,isomer #1	C[Si](C)(C)N1CCN=C1N(N=CC1=C2C=CC=CC2=C(C=NN(C2=NCCN2[Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	6324.0	Standard polar	33892256
Bisantrene,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(N=CC1=C2C=CC=CC2=C(C=NNC2=NCCN2)C2=CC=CC=C12)C1=NCCN1	4483.8	Semi standard non polar	33892256
Bisantrene,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(N=CC1=C2C=CC=CC2=C(C=NNC2=NCCN2)C2=CC=CC=C12)C1=NCCN1	3836.2	Standard non polar	33892256
Bisantrene,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(N=CC1=C2C=CC=CC2=C(C=NNC2=NCCN2)C2=CC=CC=C12)C1=NCCN1	7872.0	Standard polar	33892256
Bisantrene,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCN=C1NN=CC1=C2C=CC=CC2=C(C=NNC2=NCCN2)C2=CC=CC=C12	4533.1	Semi standard non polar	33892256
Bisantrene,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCN=C1NN=CC1=C2C=CC=CC2=C(C=NNC2=NCCN2)C2=CC=CC=C12	3885.4	Standard non polar	33892256
Bisantrene,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCN=C1NN=CC1=C2C=CC=CC2=C(C=NNC2=NCCN2)C2=CC=CC=C12	7532.2	Standard polar	33892256
Bisantrene,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(N=CC1=C2C=CC=CC2=C(C=NN(C2=NCCN2)[Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C1=NCCN1	4516.6	Semi standard non polar	33892256
Bisantrene,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(N=CC1=C2C=CC=CC2=C(C=NN(C2=NCCN2)[Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C1=NCCN1	4004.5	Standard non polar	33892256
Bisantrene,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(N=CC1=C2C=CC=CC2=C(C=NN(C2=NCCN2)[Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C1=NCCN1	7776.3	Standard polar	33892256
Bisantrene,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCN=C1NN=CC1=C2C=CC=CC2=C(C=NN(C2=NCCN2)[Si](C)(C)C(C)(C)C)C2=CC=CC=C12	4513.7	Semi standard non polar	33892256
Bisantrene,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCN=C1NN=CC1=C2C=CC=CC2=C(C=NN(C2=NCCN2)[Si](C)(C)C(C)(C)C)C2=CC=CC=C12	4031.1	Standard non polar	33892256
Bisantrene,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCN=C1NN=CC1=C2C=CC=CC2=C(C=NN(C2=NCCN2)[Si](C)(C)C(C)(C)C)C2=CC=CC=C12	7419.1	Standard polar	33892256
Bisantrene,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCN=C1N(N=CC1=C2C=CC=CC2=C(C=NNC2=NCCN2)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4492.7	Semi standard non polar	33892256
Bisantrene,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCN=C1N(N=CC1=C2C=CC=CC2=C(C=NNC2=NCCN2)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3924.5	Standard non polar	33892256
Bisantrene,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCN=C1N(N=CC1=C2C=CC=CC2=C(C=NNC2=NCCN2)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	7447.1	Standard polar	33892256
Bisantrene,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCN=C1NN=CC1=C2C=CC=CC2=C(C=NNC2=NCCN2[Si](C)(C)C(C)(C)C)C2=CC=CC=C12	4515.5	Semi standard non polar	33892256
Bisantrene,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCN=C1NN=CC1=C2C=CC=CC2=C(C=NNC2=NCCN2[Si](C)(C)C(C)(C)C)C2=CC=CC=C12	4054.4	Standard non polar	33892256
Bisantrene,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCN=C1NN=CC1=C2C=CC=CC2=C(C=NNC2=NCCN2[Si](C)(C)C(C)(C)C)C2=CC=CC=C12	7027.7	Standard polar	33892256
Bisantrene,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN=C1N(N=CC1=C2C=CC=CC2=C(C=NN(C2=NCCN2)[Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4524.2	Semi standard non polar	33892256
Bisantrene,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN=C1N(N=CC1=C2C=CC=CC2=C(C=NN(C2=NCCN2)[Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3984.9	Standard non polar	33892256
Bisantrene,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN=C1N(N=CC1=C2C=CC=CC2=C(C=NN(C2=NCCN2)[Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	7127.6	Standard polar	33892256
Bisantrene,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCN=C1NN=CC1=C2C=CC=CC2=C(C=NN(C2=NCCN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C12	4501.3	Semi standard non polar	33892256
Bisantrene,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCN=C1NN=CC1=C2C=CC=CC2=C(C=NN(C2=NCCN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3980.1	Standard non polar	33892256
Bisantrene,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCN=C1NN=CC1=C2C=CC=CC2=C(C=NN(C2=NCCN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C12	6690.2	Standard polar	33892256
Bisantrene,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN=C1N(N=CC1=C2C=CC=CC2=C(C=NN(C2=NCCN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4553.2	Semi standard non polar	33892256
Bisantrene,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN=C1N(N=CC1=C2C=CC=CC2=C(C=NN(C2=NCCN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4042.5	Standard non polar	33892256
Bisantrene,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN=C1N(N=CC1=C2C=CC=CC2=C(C=NN(C2=NCCN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	6224.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bisantrene GC-MS (Non-derivatized) - 70eV, Positive	splash10-00r2-7449000000-8213678b6a0b717fb574	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bisantrene 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 - Bisantrene 10V, Negative-QTOF	splash10-0002-0009000000-86912478e10049436640	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisantrene 20V, Negative-QTOF	splash10-0f6t-1089000000-80ae3893e5930c8387c0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisantrene 40V, Negative-QTOF	splash10-0zgi-0019000000-9e1b284ff67491e08602	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisantrene 10V, Positive-QTOF	splash10-0002-0009000000-3536899fde2ef13d8452	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisantrene 20V, Positive-QTOF	splash10-0udi-0059000000-94361fc87bb140fd9bb8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisantrene 40V, Positive-QTOF	splash10-0udj-6589000000-bbb661d2b25cf5a77237	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

46491

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bisantrene

METLIN ID

Not Available

PubChem Compound

51323

PDB ID

Not Available

ChEBI ID

88337

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 Bisantrene (HMDB0249263)

MOL for HMDB0249263 (Bisantrene)

3D MOL for HMDB0249263 (Bisantrene)

3D SDF for HMDB0249263 (Bisantrene)

3D-SDF for HMDB0249263 (Bisantrene)

PDB for HMDB0249263 (Bisantrene)

3D PDB for HMDB0249263 (Bisantrene)

SMILES for HMDB0249263 (Bisantrene)

INCHI for HMDB0249263 (Bisantrene)

Structure for HMDB0249263 (Bisantrene)

3D Structure for HMDB0249263 (Bisantrene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra