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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:36:12 UTC

Update Date

2021-09-26 22:59:22 UTC

HMDB ID

HMDB0248859

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Banoxantrone

Description

Banoxantrone, also known as AQ4N, belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Banoxantrone is a drug which is used for the treatment of various forms of cancer. Based on a literature review a significant number of articles have been published on Banoxantrone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Banoxantrone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Banoxantrone 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

  Mrv1652306131721582D          

 32 34  0  0  0  0            999 V2000
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5559   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   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
    4.2868    0.0000    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
    3.5724    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
    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
    2.1434   -1.2375    0.0000 O   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
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.9980    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.1730    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 19 23  1  0  0  0  0
 16 24  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
  2 32  1  0  0  0  0
M  CHG  4   2   1  28   1  31  -1  32  -1
M  END

HMDB0248859
     RDKit          3D
Banoxantrone
 60 62  0  0  0  0  0  0  0  0999 V2000
    6.6880   -2.1798   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3559   -2.2798   -0.6941 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.6292   -3.3144    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4256   -2.6307   -1.9924 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.6441   -1.0220   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964   -1.2182   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571    0.1079   -0.2039 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784    0.1436    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -1.0852    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8158   -1.0885    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247    0.1078    0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924    0.0278    0.9735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264   -1.2396    0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8130   -1.6706   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5253   -2.9373   -0.5663 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.9585   -2.7424   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281   -3.7217    0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651   -3.6972   -1.5858 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.9059    1.3280    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819    1.3269    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078    2.6232   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316    2.6973   -0.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689    3.9041    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    5.0905   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    5.0629   -0.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650    6.2870   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874    6.2531    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663    5.0747    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263    5.0059    0.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644    3.8911    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121    2.5921    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8297    2.6307    0.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7032   -2.6825    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4589   -2.6469   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8832   -1.0957    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797   -3.0078    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112   -4.2589   -0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   -3.4354   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7633   -0.4722   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0786   -0.4063    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551   -1.7727   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841   -1.6796    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259    0.9424   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653   -2.0383    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3443   -2.0098    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717    0.8244    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121   -1.9588    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6399   -1.1064    1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4030   -0.8606   -0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679   -1.7308   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3858   -3.7240   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3404   -2.5727    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2257   -1.9220   -1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442   -3.9009    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8217   -3.1873    1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7956   -4.7110    0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    5.9144   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    7.2012   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697    7.1652    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194    5.8060    0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 11 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 20  8  1  0
 30 23  1  0
 31 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  9 44  1  0
 10 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 29 60  1  0
M  CHG  4   2   1   4  -1  15   1  18  -1
M  END

  Mrv1652306131721582D          

 32 34  0  0  0  0            999 V2000
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5559   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   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
    4.2868    0.0000    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
    3.5724    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
    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
    2.1434   -1.2375    0.0000 O   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
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.9980    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.1730    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 19 23  1  0  0  0  0
 16 24  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
  2 32  1  0  0  0  0
M  CHG  4   2   1  28   1  31  -1  32  -1
M  END
> <DATABASE_ID>
HMDB0248859

> <DATABASE_NAME>
hmdb

> <SMILES>
C[N+](C)([O-])CCNC1=CC=C(NCC[N+](C)(C)[O-])C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N4O6/c1-25(2,31)11-9-23-13-5-6-14(24-10-12-26(3,4)32)18-17(13)21(29)19-15(27)7-8-16(28)20(19)22(18)30/h5-8,23-24,27-28H,9-12H2,1-4H3

> <INCHI_KEY>
YZBAXVICWUUHGG-UHFFFAOYSA-N

> <FORMULA>
C22H28N4O6

> <MOLECULAR_WEIGHT>
444.488

> <EXACT_MASS>
444.200884638

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
46.65912824019285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-{[2-(dimethyl-oxo-$l^{5}-azanyl)ethyl]amino}-5,8-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]-N,N-dimethylethanamine oxide

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
1.6456703639999999

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.24096343981483

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.45354983722932

> <JCHEM_PKA_STRONGEST_BASIC>
4.600967057891467

> <JCHEM_POLAR_SURFACE_AREA>
144.78

> <JCHEM_REFRACTIVITY>
125.62839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-{[2-(dimethyl-oxo-$l^{5}-azanyl)ethyl]amino}-5,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]-N,N-dimethylethanamine oxide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248859
     RDKit          3D
Banoxantrone
 60 62  0  0  0  0  0  0  0  0999 V2000
    6.6880   -2.1798   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3559   -2.2798   -0.6941 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.6292   -3.3144    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4256   -2.6307   -1.9924 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.6441   -1.0220   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964   -1.2182   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571    0.1079   -0.2039 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784    0.1436    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -1.0852    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8158   -1.0885    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247    0.1078    0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924    0.0278    0.9735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264   -1.2396    0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8130   -1.6706   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5253   -2.9373   -0.5663 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.9585   -2.7424   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281   -3.7217    0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651   -3.6972   -1.5858 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.9059    1.3280    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819    1.3269    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078    2.6232   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316    2.6973   -0.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689    3.9041    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    5.0905   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    5.0629   -0.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650    6.2870   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874    6.2531    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663    5.0747    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263    5.0059    0.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644    3.8911    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121    2.5921    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8297    2.6307    0.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7032   -2.6825    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4589   -2.6469   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8832   -1.0957    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797   -3.0078    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112   -4.2589   -0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   -3.4354   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7633   -0.4722   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0786   -0.4063    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551   -1.7727   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841   -1.6796    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259    0.9424   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653   -2.0383    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3443   -2.0098    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717    0.8244    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121   -1.9588    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6399   -1.1064    1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4030   -0.8606   -0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679   -1.7308   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3858   -3.7240   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3404   -2.5727    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2257   -1.9220   -1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442   -3.9009    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8217   -3.1873    1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7956   -4.7110    0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    5.9144   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    7.2012   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697    7.1652    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194    5.8060    0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 11 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 20  8  1  0
 30 23  1  0
 31 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  9 44  1  0
 10 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 29 60  1  0
M  CHG  4   2   1   4  -1  15   1  18  -1
M  END

HEADER    PROTEIN                                 13-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUN-17         0                                  
HETATM    1  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0       4.771  -6.724   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       6.668   3.850   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       4.001   6.930   0.000  0.00  0.00           N+1
HETATM   29  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.771   8.264   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.231   5.596   0.000  0.00  0.00           O-1
HETATM   32  O   UNK     0       3.231  -4.056   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    4   32                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   25                                                  
CONECT   11   10   12   21                                                  
CONECT   12   11    7   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   15   21                                                  
CONECT   21   20   11   22                                                  
CONECT   22   21                                                            
CONECT   23   19                                                            
CONECT   24   16                                                            
CONECT   25   10   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32    2                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0248859
HETATM    1  C1  UNL     1       6.688  -2.180  -0.096  1.00  0.00           C  
HETATM    2  N1  UNL     1       5.356  -2.280  -0.694  1.00  0.00           N1+
HETATM    3  C2  UNL     1       4.629  -3.314   0.045  1.00  0.00           C  
HETATM    4  O1  UNL     1       5.426  -2.631  -1.992  1.00  0.00           O1-
HETATM    5  C3  UNL     1       4.644  -1.022  -0.591  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.196  -1.218  -0.289  1.00  0.00           C  
HETATM    7  N2  UNL     1       2.557   0.108  -0.204  1.00  0.00           N  
HETATM    8  C5  UNL     1       1.178   0.144   0.076  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.519  -1.085   0.259  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.816  -1.089   0.534  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.525   0.108   0.633  1.00  0.00           C  
HETATM   12  N3  UNL     1      -2.892   0.028   0.973  1.00  0.00           N  
HETATM   13  C9  UNL     1      -3.626  -1.240   0.947  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.813  -1.671  -0.471  1.00  0.00           C  
HETATM   15  N4  UNL     1      -4.525  -2.937  -0.566  1.00  0.00           N1+
HETATM   16  C11 UNL     1      -5.958  -2.742  -0.686  1.00  0.00           C  
HETATM   17  C12 UNL     1      -4.328  -3.722   0.662  1.00  0.00           C  
HETATM   18  O2  UNL     1      -4.065  -3.697  -1.586  1.00  0.00           O1-
HETATM   19  C13 UNL     1      -0.906   1.328   0.459  1.00  0.00           C  
HETATM   20  C14 UNL     1       0.482   1.327   0.174  1.00  0.00           C  
HETATM   21  C15 UNL     1       1.108   2.623  -0.013  1.00  0.00           C  
HETATM   22  O3  UNL     1       2.332   2.697  -0.267  1.00  0.00           O  
HETATM   23  C16 UNL     1       0.369   3.904   0.080  1.00  0.00           C  
HETATM   24  C17 UNL     1       1.043   5.091  -0.111  1.00  0.00           C  
HETATM   25  O4  UNL     1       2.422   5.063  -0.392  1.00  0.00           O  
HETATM   26  C18 UNL     1       0.365   6.287  -0.027  1.00  0.00           C  
HETATM   27  C19 UNL     1      -0.987   6.253   0.252  1.00  0.00           C  
HETATM   28  C20 UNL     1      -1.666   5.075   0.444  1.00  0.00           C  
HETATM   29  O5  UNL     1      -3.026   5.006   0.725  1.00  0.00           O  
HETATM   30  C21 UNL     1      -0.964   3.891   0.354  1.00  0.00           C  
HETATM   31  C22 UNL     1      -1.612   2.592   0.545  1.00  0.00           C  
HETATM   32  O6  UNL     1      -2.830   2.631   0.790  1.00  0.00           O  
HETATM   33  H1  UNL     1       6.703  -2.682   0.898  1.00  0.00           H  
HETATM   34  H2  UNL     1       7.459  -2.647  -0.733  1.00  0.00           H  
HETATM   35  H3  UNL     1       6.883  -1.096   0.088  1.00  0.00           H  
HETATM   36  H4  UNL     1       4.580  -3.008   1.108  1.00  0.00           H  
HETATM   37  H5  UNL     1       5.211  -4.259  -0.014  1.00  0.00           H  
HETATM   38  H6  UNL     1       3.644  -3.435  -0.432  1.00  0.00           H  
HETATM   39  H7  UNL     1       4.763  -0.472  -1.567  1.00  0.00           H  
HETATM   40  H8  UNL     1       5.079  -0.406   0.231  1.00  0.00           H  
HETATM   41  H9  UNL     1       2.655  -1.773  -1.080  1.00  0.00           H  
HETATM   42  H10 UNL     1       3.084  -1.680   0.702  1.00  0.00           H  
HETATM   43  H11 UNL     1       3.126   0.942  -0.347  1.00  0.00           H  
HETATM   44  H12 UNL     1       1.065  -2.038   0.183  1.00  0.00           H  
HETATM   45  H13 UNL     1      -1.344  -2.010   0.693  1.00  0.00           H  
HETATM   46  H14 UNL     1      -3.472   0.824   1.279  1.00  0.00           H  
HETATM   47  H15 UNL     1      -3.112  -1.959   1.578  1.00  0.00           H  
HETATM   48  H16 UNL     1      -4.640  -1.106   1.433  1.00  0.00           H  
HETATM   49  H17 UNL     1      -4.403  -0.861  -0.985  1.00  0.00           H  
HETATM   50  H18 UNL     1      -2.868  -1.731  -0.996  1.00  0.00           H  
HETATM   51  H19 UNL     1      -6.386  -3.724  -1.005  1.00  0.00           H  
HETATM   52  H20 UNL     1      -6.340  -2.573   0.345  1.00  0.00           H  
HETATM   53  H21 UNL     1      -6.226  -1.922  -1.372  1.00  0.00           H  
HETATM   54  H22 UNL     1      -3.244  -3.901   0.828  1.00  0.00           H  
HETATM   55  H23 UNL     1      -4.822  -3.187   1.477  1.00  0.00           H  
HETATM   56  H24 UNL     1      -4.796  -4.711   0.470  1.00  0.00           H  
HETATM   57  H25 UNL     1       2.925   5.914  -0.533  1.00  0.00           H  
HETATM   58  H26 UNL     1       0.893   7.201  -0.176  1.00  0.00           H  
HETATM   59  H27 UNL     1      -1.570   7.165   0.330  1.00  0.00           H  
HETATM   60  H28 UNL     1      -3.619   5.806   0.810  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4    5
CONECT    3   36   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8   43
CONECT    8    9    9   20
CONECT    9   10   44
CONECT   10   11   11   45
CONECT   11   12   19
CONECT   12   13   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   17   18
CONECT   16   51   52   53
CONECT   17   54   55   56
CONECT   19   20   20   31
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   24   30
CONECT   24   25   26
CONECT   25   57
CONECT   26   27   27   58
CONECT   27   28   59
CONECT   28   29   30   30
CONECT   29   60
CONECT   30   31
CONECT   31   32   32
END

HMDB0248859
     RDKit          3D
Banoxantrone
 60 62  0  0  0  0  0  0  0  0999 V2000
    6.6880   -2.1798   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3559   -2.2798   -0.6941 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.6292   -3.3144    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4256   -2.6307   -1.9924 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.6441   -1.0220   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964   -1.2182   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571    0.1079   -0.2039 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784    0.1436    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -1.0852    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8158   -1.0885    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247    0.1078    0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924    0.0278    0.9735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264   -1.2396    0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8130   -1.6706   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5253   -2.9373   -0.5663 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.9585   -2.7424   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281   -3.7217    0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651   -3.6972   -1.5858 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.9059    1.3280    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819    1.3269    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078    2.6232   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316    2.6973   -0.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689    3.9041    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    5.0905   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    5.0629   -0.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650    6.2870   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874    6.2531    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663    5.0747    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263    5.0059    0.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644    3.8911    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121    2.5921    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8297    2.6307    0.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7032   -2.6825    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4589   -2.6469   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8832   -1.0957    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797   -3.0078    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112   -4.2589   -0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   -3.4354   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7633   -0.4722   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0786   -0.4063    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551   -1.7727   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841   -1.6796    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259    0.9424   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653   -2.0383    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3443   -2.0098    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717    0.8244    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121   -1.9588    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6399   -1.1064    1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4030   -0.8606   -0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679   -1.7308   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3858   -3.7240   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3404   -2.5727    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2257   -1.9220   -1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442   -3.9009    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8217   -3.1873    1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7956   -4.7110    0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    5.9144   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    7.2012   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697    7.1652    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194    5.8060    0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 11 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 20  8  1  0
 30 23  1  0
 31 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  9 44  1  0
 10 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 29 60  1  0
M  CHG  4   2   1   4  -1  15   1  18  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,4-Bis-((2-(dimethylamino-N-oxide)ethyl)amino)-5,8-dihydroxyanthracene-9,10-dione	HMDB
Banoxantrone dihydrochloride	HMDB
AQ4n	HMDB
1,4-Bis-((2-(dimethylamino)ethyl)amino)-5,8-dihydroxyanthracene-9,10-dione	HMDB

Chemical Formula

C₂₂H₂₈N₄O₆

Average Molecular Weight

444.488

Monoisotopic Molecular Weight

444.200884638

IUPAC Name

2-[(4-{[2-(dimethyl-oxo-$l^{5}-azanyl)ethyl]amino}-5,8-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]-N,N-dimethylethanamine oxide

Traditional Name

2-[(4-{[2-(dimethyl-oxo-$l^{5}-azanyl)ethyl]amino}-5,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]-N,N-dimethylethanamine oxide

CAS Registry Number

Not Available

SMILES

C[N+](C)([O-])CCNC1=CC=C(NCC[N+](C)(C)[O-])C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O

InChI Identifier

InChI=1S/C22H28N4O6/c1-25(2,31)11-9-23-13-5-6-14(24-10-12-26(3,4)32)18-17(13)21(29)19-15(27)7-8-16(28)20(19)22(18)30/h5-8,23-24,27-28H,9-12H2,1-4H3

InChI Key

YZBAXVICWUUHGG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Secondary aliphatic/aromatic amine
Trialkyl amine oxide
Vinylogous amide
Vinylogous acid
Ketone
Trisubstituted n-oxide
Secondary amine
N-oxide
Organic zwitterion
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Organic salt
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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 (HMDB: HMDB0248859)

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	0.26	ALOGPS
logP	1.65	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	8.45	ChemAxon
pKa (Strongest Basic)	4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	144.78 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	125.63 m³·mol⁻¹	ChemAxon
Polarizability	46.66 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]+	187.387	30932474
DeepCCS	[M-H]-	184.991	30932474
DeepCCS	[M-2H]-	217.874	30932474
DeepCCS	[M+Na]+	193.395	30932474
AllCCS	[M+H]+	204.4	32859911
AllCCS	[M+H-H2O]+	202.3	32859911
AllCCS	[M+NH4]+	206.3	32859911
AllCCS	[M+Na]+	206.9	32859911
AllCCS	[M-H]-	214.7	32859911
AllCCS	[M+Na-2H]-	215.4	32859911
AllCCS	[M+HCOO]-	216.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Banoxantrone	C[N+](C)([O-])CCNC1=CC=C(NCC[N+](C)(C)[O-])C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O	5144.5	Standard polar	33892256
Banoxantrone	C[N+](C)([O-])CCNC1=CC=C(NCC[N+](C)(C)[O-])C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O	2548.0	Standard non polar	33892256
Banoxantrone	C[N+](C)([O-])CCNC1=CC=C(NCC[N+](C)(C)[O-])C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O	3759.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Banoxantrone,3TMS,isomer #1	C[N+](C)([O-])CCNC1=CC=C(N(CC[N+](C)(C)[O-])[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O	3527.6	Semi standard non polar	33892256
Banoxantrone,3TMS,isomer #1	C[N+](C)([O-])CCNC1=CC=C(N(CC[N+](C)(C)[O-])[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O	3565.9	Standard non polar	33892256
Banoxantrone,3TMS,isomer #1	C[N+](C)([O-])CCNC1=CC=C(N(CC[N+](C)(C)[O-])[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O	4099.6	Standard polar	33892256
Banoxantrone,3TMS,isomer #2	C[N+](C)([O-])CCN(C1=CC=C(N(CC[N+](C)(C)[O-])[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C	3404.3	Semi standard non polar	33892256
Banoxantrone,3TMS,isomer #2	C[N+](C)([O-])CCN(C1=CC=C(N(CC[N+](C)(C)[O-])[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C	3552.6	Standard non polar	33892256
Banoxantrone,3TMS,isomer #2	C[N+](C)([O-])CCN(C1=CC=C(N(CC[N+](C)(C)[O-])[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C	4095.9	Standard polar	33892256
Banoxantrone,4TMS,isomer #1	C[N+](C)([O-])CCN(C1=CC=C(N(CC[N+](C)(C)[O-])[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C	3422.6	Semi standard non polar	33892256
Banoxantrone,4TMS,isomer #1	C[N+](C)([O-])CCN(C1=CC=C(N(CC[N+](C)(C)[O-])[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C	3504.9	Standard non polar	33892256
Banoxantrone,4TMS,isomer #1	C[N+](C)([O-])CCN(C1=CC=C(N(CC[N+](C)(C)[O-])[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C	3884.7	Standard polar	33892256
Banoxantrone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=C(NCC[N+](C)(C)[O-])C=CC(N(CC[N+](C)(C)[O-])[Si](C)(C)C(C)(C)C)=C1C2=O	4052.3	Semi standard non polar	33892256
Banoxantrone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=C(NCC[N+](C)(C)[O-])C=CC(N(CC[N+](C)(C)[O-])[Si](C)(C)C(C)(C)C)=C1C2=O	4114.2	Standard non polar	33892256
Banoxantrone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=C(NCC[N+](C)(C)[O-])C=CC(N(CC[N+](C)(C)[O-])[Si](C)(C)C(C)(C)C)=C1C2=O	4176.3	Standard polar	33892256
Banoxantrone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C1=C(N(CC[N+](C)(C)[O-])[Si](C)(C)C(C)(C)C)C=CC(N(CC[N+](C)(C)[O-])[Si](C)(C)C(C)(C)C)=C1C2=O	3989.8	Semi standard non polar	33892256
Banoxantrone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C1=C(N(CC[N+](C)(C)[O-])[Si](C)(C)C(C)(C)C)C=CC(N(CC[N+](C)(C)[O-])[Si](C)(C)C(C)(C)C)=C1C2=O	4111.0	Standard non polar	33892256
Banoxantrone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C1=C(N(CC[N+](C)(C)[O-])[Si](C)(C)C(C)(C)C)C=CC(N(CC[N+](C)(C)[O-])[Si](C)(C)C(C)(C)C)=C1C2=O	4188.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Banoxantrone GC-MS (Non-derivatized) - 70eV, Positive	splash10-01q9-4029000000-36497f985574746dbdcc	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Banoxantrone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Banoxantrone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Banoxantrone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Banoxantrone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Banoxantrone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Banoxantrone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Banoxantrone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Banoxantrone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Banoxantrone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Banoxantrone GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Banoxantrone GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Banoxantrone GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Banoxantrone GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	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

DB04975

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8130726

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9955116

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 Banoxantrone (HMDB0248859)

MOL for HMDB0248859 (Banoxantrone)

3D MOL for HMDB0248859 (Banoxantrone)

3D SDF for HMDB0248859 (Banoxantrone)

3D-SDF for HMDB0248859 (Banoxantrone)

PDB for HMDB0248859 (Banoxantrone)

3D PDB for HMDB0248859 (Banoxantrone)

SMILES for HMDB0248859 (Banoxantrone)

INCHI for HMDB0248859 (Banoxantrone)

Structure for HMDB0248859 (Banoxantrone)

3D Structure for HMDB0248859 (Banoxantrone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra