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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:21:19 UTC

Update Date

2021-09-26 23:07:59 UTC

HMDB ID

HMDB0254168

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Losoxantrone

Description

Losoxantrone, also known as biantrazole or DUP-941, 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 Losoxantrone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Losoxantrone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Losoxantrone 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

  Mrv1652309112115212D          

 31 34  0  0  0  0            999 V2000
   -3.2291   -5.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222   -5.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220   -4.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8288   -4.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358   -4.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359   -5.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425   -4.4107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286   -3.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354   -3.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217   -2.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568   -1.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9561   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848   -1.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7142   -2.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0149   -2.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2150   -3.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0381   -3.7743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3466   -3.0091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1469   -2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7204   -3.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5208   -3.2018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0943   -3.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8947   -3.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4682   -4.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423   -1.2932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8278   -1.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133   -1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989   -1.7057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156   -1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0301   -1.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445   -1.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0254168
     RDKit          3D
Losoxantrone
 58 61  0  0  0  0  0  0  0  0999 V2000
    2.2549   -3.2129    0.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0617   -2.9566    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435   -3.9790    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296   -5.2545    0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -5.6645    0.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440   -6.2322    1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781   -5.9412    0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2436   -4.6498    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023   -3.6898    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254   -2.3298   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8982   -1.6944   -0.2279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913   -0.4144   -0.5856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862    0.5766   -0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0618    1.3517    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0753    2.3405    0.1539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547    3.3870   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5942    4.4690   -0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6859    3.9058   -1.5880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628   -0.2104   -0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048    0.8312   -0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728    0.6484   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632   -0.5630   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504   -0.7826   -0.5878 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675    0.3943   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    1.0818    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3384    2.2516    0.9021 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7041    2.3777    1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5897    2.1576   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3095    3.0332   -1.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5986   -1.6166   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542   -1.3987   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362   -5.1923    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2563   -7.2300    1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357   -6.6891    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783   -4.3591    0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6400    0.0870   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3717    1.2288   -1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455    1.9173    0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3797    0.6334    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5243    2.6499    1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1898    3.0602   -1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096    3.9123   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8545    4.9203    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0876    5.2494   -1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6936    2.9375   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    1.7854   -1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040    1.4880   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3506   -1.6801   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761    0.9847   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744    0.0404   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    1.2660    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9222    0.2792    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476    2.9780    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    3.4367    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072    1.7621    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741    2.3976    0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6390    1.1250   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4685    2.7953   -1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  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
 16 17  1  0
 17 18  1  0
 12 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 22 30  2  0
 30 31  1  0
 30  2  1  0
  9  3  1  0
 31 10  1  0
 31 19  2  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
M  END

  Mrv1652309112115212D          

 31 34  0  0  0  0            999 V2000
   -3.2291   -5.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222   -5.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220   -4.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8288   -4.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358   -4.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359   -5.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425   -4.4107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286   -3.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354   -3.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217   -2.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568   -1.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9561   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848   -1.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7142   -2.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0149   -2.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2150   -3.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0381   -3.7743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3466   -3.0091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1469   -2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7204   -3.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5208   -3.2018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0943   -3.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8947   -3.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4682   -4.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423   -1.2932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8278   -1.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133   -1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989   -1.7057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156   -1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0301   -1.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445   -1.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254168

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCNCCNC1=C2C3=C(C=C1)N(CCNCCO)N=C3C1=C(C(O)=CC=C1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H27N5O4/c28-12-9-23-6-7-25-15-4-5-16-20-19(15)22(31)18-14(2-1-3-17(18)30)21(20)26-27(16)11-8-24-10-13-29/h1-5,23-25,28-30H,6-13H2

> <INCHI_KEY>
YROQEQPFUCPDCP-UHFFFAOYSA-N

> <FORMULA>
C22H27N5O4

> <MOLECULAR_WEIGHT>
425.489

> <EXACT_MASS>
425.206304369

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
46.94299726643889

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxy-14-{2-[(2-hydroxyethyl)amino]ethyl}-10-({2-[(2-hydroxyethyl)amino]ethyl}amino)-14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
0.1734103924717034

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.301091246736394

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.239085097215538

> <JCHEM_PKA_STRONGEST_BASIC>
9.466134730053543

> <JCHEM_POLAR_SURFACE_AREA>
131.67

> <JCHEM_REFRACTIVITY>
130.7789

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-14-{2-[(2-hydroxyethyl)amino]ethyl}-10-({2-[(2-hydroxyethyl)amino]ethyl}amino)-14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254168
     RDKit          3D
Losoxantrone
 58 61  0  0  0  0  0  0  0  0999 V2000
    2.2549   -3.2129    0.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0617   -2.9566    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435   -3.9790    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296   -5.2545    0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -5.6645    0.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440   -6.2322    1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781   -5.9412    0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2436   -4.6498    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023   -3.6898    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254   -2.3298   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8982   -1.6944   -0.2279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913   -0.4144   -0.5856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862    0.5766   -0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0618    1.3517    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0753    2.3405    0.1539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547    3.3870   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5942    4.4690   -0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6859    3.9058   -1.5880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628   -0.2104   -0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048    0.8312   -0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728    0.6484   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632   -0.5630   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504   -0.7826   -0.5878 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675    0.3943   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    1.0818    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3384    2.2516    0.9021 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7041    2.3777    1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5897    2.1576   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3095    3.0332   -1.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5986   -1.6166   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542   -1.3987   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362   -5.1923    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2563   -7.2300    1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357   -6.6891    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783   -4.3591    0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6400    0.0870   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3717    1.2288   -1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455    1.9173    0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3797    0.6334    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5243    2.6499    1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1898    3.0602   -1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096    3.9123   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8545    4.9203    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0876    5.2494   -1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6936    2.9375   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    1.7854   -1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040    1.4880   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3506   -1.6801   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761    0.9847   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744    0.0404   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    1.2660    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9222    0.2792    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476    2.9780    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    3.4367    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072    1.7621    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741    2.3976    0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6390    1.1250   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4685    2.7953   -1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  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
 16 17  1  0
 17 18  1  0
 12 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 22 30  2  0
 30 31  1  0
 30  2  1  0
  9  3  1  0
 31 10  1  0
 31 19  2  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -6.028 -10.574   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.135  -9.504   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.761  -8.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.280  -7.586   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.173  -8.657   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.547 -10.151   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.693  -8.233   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.907  -6.092   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.426  -5.669   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.014  -5.022   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.079  -3.184   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.385  -2.367   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.745  -3.089   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.800  -4.628   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.494  -5.445   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.868  -6.939   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -9.404  -7.045   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      -9.980  -5.617   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0     -11.474  -5.243   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.545  -6.350   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0     -14.039  -5.977   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0     -15.109  -7.084   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -16.603  -6.710   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -17.674  -7.817   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      -4.746  -2.414   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -3.412  -3.184   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.078  -2.414   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -0.745  -3.184   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       0.589  -2.414   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.923  -3.184   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.256  -2.414   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12   25                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15    3   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   14   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   11   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0254168
HETATM    1  O1  UNL     1       2.255  -3.213   0.145  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.062  -2.957   0.083  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.044  -3.979   0.380  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.430  -5.254   0.735  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.716  -5.664   0.838  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.544  -6.232   1.021  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.878  -5.941   0.952  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.244  -4.650   0.591  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.302  -3.690   0.312  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.725  -2.330  -0.066  1.00  0.00           C  
HETATM   11  N1  UNL     1      -2.898  -1.694  -0.228  1.00  0.00           N  
HETATM   12  N2  UNL     1      -2.691  -0.414  -0.586  1.00  0.00           N  
HETATM   13  C9  UNL     1      -3.686   0.577  -0.846  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.062   1.352   0.405  1.00  0.00           C  
HETATM   15  N3  UNL     1      -5.075   2.340   0.154  1.00  0.00           N  
HETATM   16  C11 UNL     1      -4.555   3.387  -0.664  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.594   4.469  -0.936  1.00  0.00           C  
HETATM   18  O3  UNL     1      -6.686   3.906  -1.588  1.00  0.00           O  
HETATM   19  C13 UNL     1      -1.363  -0.210  -0.660  1.00  0.00           C  
HETATM   20  C14 UNL     1      -0.505   0.831  -0.956  1.00  0.00           C  
HETATM   21  C15 UNL     1       0.873   0.648  -0.919  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.463  -0.563  -0.589  1.00  0.00           C  
HETATM   23  N4  UNL     1       2.850  -0.783  -0.588  1.00  0.00           N  
HETATM   24  C17 UNL     1       3.768   0.394  -0.666  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.641   1.082   0.650  1.00  0.00           C  
HETATM   26  N5  UNL     1       4.338   2.252   0.902  1.00  0.00           N  
HETATM   27  C19 UNL     1       5.704   2.378   1.091  1.00  0.00           C  
HETATM   28  C20 UNL     1       6.590   2.158  -0.083  1.00  0.00           C  
HETATM   29  O4  UNL     1       6.310   3.033  -1.123  1.00  0.00           O  
HETATM   30  C21 UNL     1       0.599  -1.617  -0.290  1.00  0.00           C  
HETATM   31  C22 UNL     1      -0.754  -1.399  -0.338  1.00  0.00           C  
HETATM   32  H1  UNL     1       2.536  -5.192   0.695  1.00  0.00           H  
HETATM   33  H2  UNL     1      -0.256  -7.230   1.299  1.00  0.00           H  
HETATM   34  H3  UNL     1      -2.636  -6.689   1.170  1.00  0.00           H  
HETATM   35  H4  UNL     1      -3.278  -4.359   0.520  1.00  0.00           H  
HETATM   36  H5  UNL     1      -4.640   0.087  -1.204  1.00  0.00           H  
HETATM   37  H6  UNL     1      -3.372   1.229  -1.672  1.00  0.00           H  
HETATM   38  H7  UNL     1      -3.145   1.917   0.742  1.00  0.00           H  
HETATM   39  H8  UNL     1      -4.380   0.633   1.199  1.00  0.00           H  
HETATM   40  H9  UNL     1      -5.524   2.650   1.021  1.00  0.00           H  
HETATM   41  H10 UNL     1      -4.190   3.060  -1.643  1.00  0.00           H  
HETATM   42  H11 UNL     1      -3.710   3.912  -0.152  1.00  0.00           H  
HETATM   43  H12 UNL     1      -5.854   4.920   0.047  1.00  0.00           H  
HETATM   44  H13 UNL     1      -5.088   5.249  -1.546  1.00  0.00           H  
HETATM   45  H14 UNL     1      -6.694   2.938  -1.396  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.911   1.785  -1.215  1.00  0.00           H  
HETATM   47  H16 UNL     1       1.504   1.488  -1.174  1.00  0.00           H  
HETATM   48  H17 UNL     1       3.351  -1.680  -0.554  1.00  0.00           H  
HETATM   49  H18 UNL     1       3.376   0.985  -1.518  1.00  0.00           H  
HETATM   50  H19 UNL     1       4.774   0.040  -0.877  1.00  0.00           H  
HETATM   51  H20 UNL     1       2.545   1.266   0.849  1.00  0.00           H  
HETATM   52  H21 UNL     1       3.922   0.279   1.429  1.00  0.00           H  
HETATM   53  H22 UNL     1       3.748   2.978   1.354  1.00  0.00           H  
HETATM   54  H23 UNL     1       5.954   3.437   1.461  1.00  0.00           H  
HETATM   55  H24 UNL     1       6.107   1.762   1.959  1.00  0.00           H  
HETATM   56  H25 UNL     1       7.674   2.398   0.207  1.00  0.00           H  
HETATM   57  H26 UNL     1       6.639   1.125  -0.421  1.00  0.00           H  
HETATM   58  H27 UNL     1       5.468   2.795  -1.574  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   30
CONECT    3    4    4    9
CONECT    4    5    6
CONECT    5   32
CONECT    6    7    7   33
CONECT    7    8   34
CONECT    8    9    9   35
CONECT    9   10
CONECT   10   11   11   31
CONECT   11   12
CONECT   12   13   19
CONECT   13   14   36   37
CONECT   14   15   38   39
CONECT   15   16   40
CONECT   16   17   41   42
CONECT   17   18   43   44
CONECT   18   45
CONECT   19   20   31   31
CONECT   20   21   21   46
CONECT   21   22   47
CONECT   22   23   30   30
CONECT   23   24   48
CONECT   24   25   49   50
CONECT   25   26   51   52
CONECT   26   27   53
CONECT   27   28   54   55
CONECT   28   29   56   57
CONECT   29   58
CONECT   30   31
END

HMDB0254168
     RDKit          3D
Losoxantrone
 58 61  0  0  0  0  0  0  0  0999 V2000
    2.2549   -3.2129    0.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0617   -2.9566    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435   -3.9790    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296   -5.2545    0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -5.6645    0.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440   -6.2322    1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781   -5.9412    0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2436   -4.6498    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023   -3.6898    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254   -2.3298   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8982   -1.6944   -0.2279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913   -0.4144   -0.5856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862    0.5766   -0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0618    1.3517    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0753    2.3405    0.1539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547    3.3870   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5942    4.4690   -0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6859    3.9058   -1.5880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628   -0.2104   -0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048    0.8312   -0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728    0.6484   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632   -0.5630   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504   -0.7826   -0.5878 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675    0.3943   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    1.0818    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3384    2.2516    0.9021 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7041    2.3777    1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5897    2.1576   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3095    3.0332   -1.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5986   -1.6166   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542   -1.3987   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362   -5.1923    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2563   -7.2300    1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357   -6.6891    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783   -4.3591    0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6400    0.0870   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3717    1.2288   -1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455    1.9173    0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3797    0.6334    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5243    2.6499    1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1898    3.0602   -1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096    3.9123   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8545    4.9203    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0876    5.2494   -1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6936    2.9375   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    1.7854   -1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040    1.4880   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3506   -1.6801   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761    0.9847   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744    0.0404   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    1.2660    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9222    0.2792    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476    2.9780    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    3.4367    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072    1.7621    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741    2.3976    0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6390    1.1250   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4685    2.7953   -1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  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
 16 17  1  0
 17 18  1  0
 12 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 22 30  2  0
 30 31  1  0
 30  2  1  0
  9  3  1  0
 31 10  1  0
 31 19  2  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-Hydroxy-2(2-((2-hydroxyethyl) amino) ethyl)5-(2-((2-hydroxyethyl)amino)ethyl)amino anthra(1,9-CD)pyrazole-6(2H)-one	HMDB
Biantrazole	HMDB
DUP-941	HMDB
DuP 941	HMDB
Anthrapyrazolone	HMDB

Chemical Formula

C₂₂H₂₇N₅O₄

Average Molecular Weight

425.489

Monoisotopic Molecular Weight

425.206304369

IUPAC Name

6-hydroxy-14-{2-[(2-hydroxyethyl)amino]ethyl}-10-({2-[(2-hydroxyethyl)amino]ethyl}amino)-14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one

Traditional Name

6-hydroxy-14-{2-[(2-hydroxyethyl)amino]ethyl}-10-({2-[(2-hydroxyethyl)amino]ethyl}amino)-14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one

CAS Registry Number

Not Available

SMILES

OCCNCCNC1=C2C3=C(C=C1)N(CCNCCO)N=C3C1=C(C(O)=CC=C1)C2=O

InChI Identifier

InChI=1S/C22H27N5O4/c28-12-9-23-6-7-25-15-4-5-16-20-19(15)22(31)18-14(2-1-3-17(18)30)21(20)26-27(16)11-8-24-10-13-29/h1-5,23-25,28-30H,6-13H2

InChI Key

YROQEQPFUCPDCP-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
1-naphthol
Benzopyrazole
Indazole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Secondary aliphatic/aromatic amine
Azole
Pyrazole
Vinylogous acid
Vinylogous amide
Heteroaromatic compound
1,2-aminoalcohol
Azacycle
Organoheterocyclic compound
Alkanolamine
Secondary amine
Secondary aliphatic amine
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Amine
Organonitrogen compound
Organooxygen compound
Primary alcohol
Alcohol
Hydrocarbon derivative
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	0.45	ALOGPS
logP	0.17	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.24	ChemAxon
pKa (Strongest Basic)	9.47	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	131.67 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	130.78 m³·mol⁻¹	ChemAxon
Polarizability	46.94 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	198.931	30932474
DeepCCS	[M-H]-	196.509	30932474
DeepCCS	[M-2H]-	230.864	30932474
DeepCCS	[M+Na]+	207.021	30932474
AllCCS	[M+H]+	200.1	32859911
AllCCS	[M+H-H2O]+	198.0	32859911
AllCCS	[M+NH4]+	202.1	32859911
AllCCS	[M+Na]+	202.6	32859911
AllCCS	[M-H]-	197.0	32859911
AllCCS	[M+Na-2H]-	197.6	32859911
AllCCS	[M+HCOO]-	198.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Losoxantrone	OCCNCCNC1=C2C3=C(C=C1)N(CCNCCO)N=C3C1=C(C(O)=CC=C1)C2=O	5523.8	Standard polar	33892256
Losoxantrone	OCCNCCNC1=C2C3=C(C=C1)N(CCNCCO)N=C3C1=C(C(O)=CC=C1)C2=O	3772.9	Standard non polar	33892256
Losoxantrone	OCCNCCNC1=C2C3=C(C=C1)N(CCNCCO)N=C3C1=C(C(O)=CC=C1)C2=O	4496.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Losoxantrone,4TMS,isomer #1	C[Si](C)(C)OCCNCCN1N=C2C3=CC=CC(O[Si](C)(C)C)=C3C(=O)C3=C2C1=CC=C3NCCN(CCO[Si](C)(C)C)[Si](C)(C)C	4013.1	Semi standard non polar	33892256
Losoxantrone,4TMS,isomer #1	C[Si](C)(C)OCCNCCN1N=C2C3=CC=CC(O[Si](C)(C)C)=C3C(=O)C3=C2C1=CC=C3NCCN(CCO[Si](C)(C)C)[Si](C)(C)C	4018.6	Standard non polar	33892256
Losoxantrone,4TMS,isomer #1	C[Si](C)(C)OCCNCCN1N=C2C3=CC=CC(O[Si](C)(C)C)=C3C(=O)C3=C2C1=CC=C3NCCN(CCO[Si](C)(C)C)[Si](C)(C)C	4838.5	Standard polar	33892256
Losoxantrone,4TMS,isomer #10	C[Si](C)(C)OCCN(CCN(C1=CC=C2C3=C1C(=O)C1=C(O)C=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3997.1	Semi standard non polar	33892256
Losoxantrone,4TMS,isomer #10	C[Si](C)(C)OCCN(CCN(C1=CC=C2C3=C1C(=O)C1=C(O)C=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3956.4	Standard non polar	33892256
Losoxantrone,4TMS,isomer #10	C[Si](C)(C)OCCN(CCN(C1=CC=C2C3=C1C(=O)C1=C(O)C=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5020.5	Standard polar	33892256
Losoxantrone,4TMS,isomer #11	C[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC(O[Si](C)(C)C)=C3C(=O)C3=C2C1=CC=C3N(CCNCCO)[Si](C)(C)C)[Si](C)(C)C	3939.0	Semi standard non polar	33892256
Losoxantrone,4TMS,isomer #11	C[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC(O[Si](C)(C)C)=C3C(=O)C3=C2C1=CC=C3N(CCNCCO)[Si](C)(C)C)[Si](C)(C)C	3760.2	Standard non polar	33892256
Losoxantrone,4TMS,isomer #11	C[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC(O[Si](C)(C)C)=C3C(=O)C3=C2C1=CC=C3N(CCNCCO)[Si](C)(C)C)[Si](C)(C)C	4819.0	Standard polar	33892256
Losoxantrone,4TMS,isomer #12	C[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC(O[Si](C)(C)C)=C3C(=O)C3=C2C1=CC=C3NCCN(CCO)[Si](C)(C)C)[Si](C)(C)C	4092.5	Semi standard non polar	33892256
Losoxantrone,4TMS,isomer #12	C[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC(O[Si](C)(C)C)=C3C(=O)C3=C2C1=CC=C3NCCN(CCO)[Si](C)(C)C)[Si](C)(C)C	4122.8	Standard non polar	33892256
Losoxantrone,4TMS,isomer #12	C[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC(O[Si](C)(C)C)=C3C(=O)C3=C2C1=CC=C3NCCN(CCO)[Si](C)(C)C)[Si](C)(C)C	4982.3	Standard polar	33892256
Losoxantrone,4TMS,isomer #13	C[Si](C)(C)OCCNCCN1N=C2C3=CC=CC(O[Si](C)(C)C)=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C	3896.2	Semi standard non polar	33892256
Losoxantrone,4TMS,isomer #13	C[Si](C)(C)OCCNCCN1N=C2C3=CC=CC(O[Si](C)(C)C)=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C	3789.0	Standard non polar	33892256
Losoxantrone,4TMS,isomer #13	C[Si](C)(C)OCCNCCN1N=C2C3=CC=CC(O[Si](C)(C)C)=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C	4796.5	Standard polar	33892256
Losoxantrone,4TMS,isomer #14	C[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC(O)=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3992.2	Semi standard non polar	33892256
Losoxantrone,4TMS,isomer #14	C[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC(O)=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3957.1	Standard non polar	33892256
Losoxantrone,4TMS,isomer #14	C[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC(O)=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5020.4	Standard polar	33892256
Losoxantrone,4TMS,isomer #15	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C=CC3=C1C2=NN3CCN(CCO)[Si](C)(C)C	3970.8	Semi standard non polar	33892256
Losoxantrone,4TMS,isomer #15	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C=CC3=C1C2=NN3CCN(CCO)[Si](C)(C)C	3883.0	Standard non polar	33892256
Losoxantrone,4TMS,isomer #15	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C=CC3=C1C2=NN3CCN(CCO)[Si](C)(C)C	4945.6	Standard polar	33892256
Losoxantrone,4TMS,isomer #2	C[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C3=NN2CCNCCO[Si](C)(C)C)[Si](C)(C)C	3837.7	Semi standard non polar	33892256
Losoxantrone,4TMS,isomer #2	C[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C3=NN2CCNCCO[Si](C)(C)C)[Si](C)(C)C	3739.1	Standard non polar	33892256
Losoxantrone,4TMS,isomer #2	C[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C3=NN2CCNCCO[Si](C)(C)C)[Si](C)(C)C	4627.8	Standard polar	33892256
Losoxantrone,4TMS,isomer #3	C[Si](C)(C)OCCNCCNC1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C3=NN2CCN(CCO[Si](C)(C)C)[Si](C)(C)C	3993.9	Semi standard non polar	33892256
Losoxantrone,4TMS,isomer #3	C[Si](C)(C)OCCNCCNC1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C3=NN2CCN(CCO[Si](C)(C)C)[Si](C)(C)C	3962.4	Standard non polar	33892256
Losoxantrone,4TMS,isomer #3	C[Si](C)(C)OCCNCCNC1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C3=NN2CCN(CCO[Si](C)(C)C)[Si](C)(C)C	4844.7	Standard polar	33892256
Losoxantrone,4TMS,isomer #4	C[Si](C)(C)OCCN(CCNC1=CC=C2C3=C1C(=O)C1=C(O)C=CC=C1C3=NN2CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4095.1	Semi standard non polar	33892256
Losoxantrone,4TMS,isomer #4	C[Si](C)(C)OCCN(CCNC1=CC=C2C3=C1C(=O)C1=C(O)C=CC=C1C3=NN2CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4123.1	Standard non polar	33892256
Losoxantrone,4TMS,isomer #4	C[Si](C)(C)OCCN(CCNC1=CC=C2C3=C1C(=O)C1=C(O)C=CC=C1C3=NN2CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5080.1	Standard polar	33892256
Losoxantrone,4TMS,isomer #5	C[Si](C)(C)OCCNCCN1N=C2C3=CC=CC(O)=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3921.4	Semi standard non polar	33892256
Losoxantrone,4TMS,isomer #5	C[Si](C)(C)OCCNCCN1N=C2C3=CC=CC(O)=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3826.2	Standard non polar	33892256
Losoxantrone,4TMS,isomer #5	C[Si](C)(C)OCCNCCN1N=C2C3=CC=CC(O)=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4864.7	Standard polar	33892256
Losoxantrone,4TMS,isomer #6	C[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=C(O)C=CC=C1C3=NN2CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3906.9	Semi standard non polar	33892256
Losoxantrone,4TMS,isomer #6	C[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=C(O)C=CC=C1C3=NN2CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3855.3	Standard non polar	33892256
Losoxantrone,4TMS,isomer #6	C[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=C(O)C=CC=C1C3=NN2CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4869.0	Standard polar	33892256
Losoxantrone,4TMS,isomer #7	C[Si](C)(C)OCCN(CCN(C1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C3=NN2CCNCCO)[Si](C)(C)C)[Si](C)(C)C	3956.2	Semi standard non polar	33892256
Losoxantrone,4TMS,isomer #7	C[Si](C)(C)OCCN(CCN(C1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C3=NN2CCNCCO)[Si](C)(C)C)[Si](C)(C)C	3733.2	Standard non polar	33892256
Losoxantrone,4TMS,isomer #7	C[Si](C)(C)OCCN(CCN(C1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C3=NN2CCNCCO)[Si](C)(C)C)[Si](C)(C)C	4816.2	Standard polar	33892256
Losoxantrone,4TMS,isomer #8	C[Si](C)(C)OCCN(CCNC1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C)[Si](C)(C)C	4080.7	Semi standard non polar	33892256
Losoxantrone,4TMS,isomer #8	C[Si](C)(C)OCCN(CCNC1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C)[Si](C)(C)C	4125.5	Standard non polar	33892256
Losoxantrone,4TMS,isomer #8	C[Si](C)(C)OCCN(CCNC1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C)[Si](C)(C)C	4990.8	Standard polar	33892256
Losoxantrone,4TMS,isomer #9	C[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C)[Si](C)(C)C	3886.0	Semi standard non polar	33892256
Losoxantrone,4TMS,isomer #9	C[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C)[Si](C)(C)C	3812.3	Standard non polar	33892256
Losoxantrone,4TMS,isomer #9	C[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C)[Si](C)(C)C	4800.3	Standard polar	33892256
Losoxantrone,5TMS,isomer #1	C[Si](C)(C)OCCN(CCNC1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C3=NN2CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4095.9	Semi standard non polar	33892256
Losoxantrone,5TMS,isomer #1	C[Si](C)(C)OCCN(CCNC1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C3=NN2CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4021.9	Standard non polar	33892256
Losoxantrone,5TMS,isomer #1	C[Si](C)(C)OCCN(CCNC1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C3=NN2CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4700.8	Standard polar	33892256
Losoxantrone,5TMS,isomer #2	C[Si](C)(C)OCCNCCN1N=C2C3=CC=CC(O[Si](C)(C)C)=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3939.5	Semi standard non polar	33892256
Losoxantrone,5TMS,isomer #2	C[Si](C)(C)OCCNCCN1N=C2C3=CC=CC(O[Si](C)(C)C)=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3711.6	Standard non polar	33892256
Losoxantrone,5TMS,isomer #2	C[Si](C)(C)OCCNCCN1N=C2C3=CC=CC(O[Si](C)(C)C)=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4495.8	Standard polar	33892256
Losoxantrone,5TMS,isomer #3	C[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C3=NN2CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3928.4	Semi standard non polar	33892256
Losoxantrone,5TMS,isomer #3	C[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C3=NN2CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3725.9	Standard non polar	33892256
Losoxantrone,5TMS,isomer #3	C[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C3=NN2CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4501.4	Standard polar	33892256
Losoxantrone,5TMS,isomer #4	C[Si](C)(C)OCCN(CCN(C1=CC=C2C3=C1C(=O)C1=C(O)C=CC=C1C3=NN2CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4041.0	Semi standard non polar	33892256
Losoxantrone,5TMS,isomer #4	C[Si](C)(C)OCCN(CCN(C1=CC=C2C3=C1C(=O)C1=C(O)C=CC=C1C3=NN2CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3855.5	Standard non polar	33892256
Losoxantrone,5TMS,isomer #4	C[Si](C)(C)OCCN(CCN(C1=CC=C2C3=C1C(=O)C1=C(O)C=CC=C1C3=NN2CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4714.4	Standard polar	33892256
Losoxantrone,5TMS,isomer #5	C[Si](C)(C)OCCN(CCN(C1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4019.2	Semi standard non polar	33892256
Losoxantrone,5TMS,isomer #5	C[Si](C)(C)OCCN(CCN(C1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3801.3	Standard non polar	33892256
Losoxantrone,5TMS,isomer #5	C[Si](C)(C)OCCN(CCN(C1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4665.4	Standard polar	33892256
Losoxantrone,5TMS,isomer #6	C[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC(O[Si](C)(C)C)=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4015.3	Semi standard non polar	33892256
Losoxantrone,5TMS,isomer #6	C[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC(O[Si](C)(C)C)=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3802.6	Standard non polar	33892256
Losoxantrone,5TMS,isomer #6	C[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC(O[Si](C)(C)C)=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4664.9	Standard polar	33892256
Losoxantrone,6TMS,isomer #1	C[Si](C)(C)OCCN(CCN(C1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C3=NN2CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4059.3	Semi standard non polar	33892256
Losoxantrone,6TMS,isomer #1	C[Si](C)(C)OCCN(CCN(C1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C3=NN2CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3714.3	Standard non polar	33892256
Losoxantrone,6TMS,isomer #1	C[Si](C)(C)OCCN(CCN(C1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C3=NN2CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4401.2	Standard polar	33892256
Losoxantrone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCNCCN1N=C2C3=CC=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C3=C2C1=CC=C3NCCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4689.0	Semi standard non polar	33892256
Losoxantrone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCNCCN1N=C2C3=CC=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C3=C2C1=CC=C3NCCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4642.8	Standard non polar	33892256
Losoxantrone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCNCCN1N=C2C3=CC=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C3=C2C1=CC=C3NCCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4878.0	Standard polar	33892256
Losoxantrone,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCCN(CCN(C1=CC=C2C3=C1C(=O)C1=C(O)C=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4849.9	Semi standard non polar	33892256
Losoxantrone,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCCN(CCN(C1=CC=C2C3=C1C(=O)C1=C(O)C=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4579.7	Standard non polar	33892256
Losoxantrone,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCCN(CCN(C1=CC=C2C3=C1C(=O)C1=C(O)C=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5051.8	Standard polar	33892256
Losoxantrone,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C3=C2C1=CC=C3N(CCNCCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4728.6	Semi standard non polar	33892256
Losoxantrone,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C3=C2C1=CC=C3N(CCNCCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4424.7	Standard non polar	33892256
Losoxantrone,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C3=C2C1=CC=C3N(CCNCCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4892.0	Standard polar	33892256
Losoxantrone,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C3=C2C1=CC=C3NCCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4872.9	Semi standard non polar	33892256
Losoxantrone,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C3=C2C1=CC=C3NCCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4701.1	Standard non polar	33892256
Losoxantrone,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C3=C2C1=CC=C3NCCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5011.2	Standard polar	33892256
Losoxantrone,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCCNCCN1N=C2C3=CC=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4659.7	Semi standard non polar	33892256
Losoxantrone,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCCNCCN1N=C2C3=CC=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4427.9	Standard non polar	33892256
Losoxantrone,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCCNCCN1N=C2C3=CC=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4869.1	Standard polar	33892256
Losoxantrone,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC(O)=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4840.8	Semi standard non polar	33892256
Losoxantrone,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC(O)=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4580.9	Standard non polar	33892256
Losoxantrone,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCCN(CCN1N=C2C3=CC=CC(O)=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5051.7	Standard polar	33892256
Losoxantrone,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(N(CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC3=C1C2=NN3CCN(CCO)[Si](C)(C)C(C)(C)C	4837.6	Semi standard non polar	33892256
Losoxantrone,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(N(CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC3=C1C2=NN3CCN(CCO)[Si](C)(C)C(C)(C)C	4480.9	Standard non polar	33892256
Losoxantrone,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(N(CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC3=C1C2=NN3CCN(CCO)[Si](C)(C)C(C)(C)C	5004.2	Standard polar	33892256
Losoxantrone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C3=NN2CCNCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4521.9	Semi standard non polar	33892256
Losoxantrone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C3=NN2CCNCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4421.5	Standard non polar	33892256
Losoxantrone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C3=NN2CCNCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4733.5	Standard polar	33892256
Losoxantrone,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCNCCNC1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C3=NN2CCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4713.5	Semi standard non polar	33892256
Losoxantrone,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCNCCNC1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C3=NN2CCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4588.0	Standard non polar	33892256
Losoxantrone,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCNCCNC1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C3=NN2CCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4890.5	Standard polar	33892256
Losoxantrone,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCN(CCNC1=CC=C2C3=C1C(=O)C1=C(O)C=CC=C1C3=NN2CCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4879.1	Semi standard non polar	33892256
Losoxantrone,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCN(CCNC1=CC=C2C3=C1C(=O)C1=C(O)C=CC=C1C3=NN2CCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4738.5	Standard non polar	33892256
Losoxantrone,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCN(CCNC1=CC=C2C3=C1C(=O)C1=C(O)C=CC=C1C3=NN2CCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5063.3	Standard polar	33892256
Losoxantrone,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCCNCCN1N=C2C3=CC=CC(O)=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4696.3	Semi standard non polar	33892256
Losoxantrone,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCCNCCN1N=C2C3=CC=CC(O)=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4508.6	Standard non polar	33892256
Losoxantrone,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCCNCCN1N=C2C3=CC=CC(O)=C3C(=O)C3=C2C1=CC=C3N(CCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4919.4	Standard polar	33892256
Losoxantrone,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=C(O)C=CC=C1C3=NN2CCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4708.1	Semi standard non polar	33892256
Losoxantrone,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=C(O)C=CC=C1C3=NN2CCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4529.1	Standard non polar	33892256
Losoxantrone,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=C(O)C=CC=C1C3=NN2CCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4923.1	Standard polar	33892256
Losoxantrone,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCCN(CCN(C1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C3=NN2CCNCCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4728.1	Semi standard non polar	33892256
Losoxantrone,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCCN(CCN(C1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C3=NN2CCNCCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4401.8	Standard non polar	33892256
Losoxantrone,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCCN(CCN(C1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C3=NN2CCNCCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4889.5	Standard polar	33892256
Losoxantrone,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCCN(CCNC1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4874.2	Semi standard non polar	33892256
Losoxantrone,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCCN(CCNC1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4703.1	Standard non polar	33892256
Losoxantrone,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCCN(CCNC1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5012.5	Standard polar	33892256
Losoxantrone,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4692.8	Semi standard non polar	33892256
Losoxantrone,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4450.8	Standard non polar	33892256
Losoxantrone,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C2C3=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C3=NN2CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4872.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Losoxantrone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uki-2009000000-ab8e88cf9a252f1201c5	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Losoxantrone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Losoxantrone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Losoxantrone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Losoxantrone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Losoxantrone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Losoxantrone GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Losoxantrone GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Losoxantrone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Losoxantrone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Losoxantrone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Losoxantrone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Losoxantrone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Losoxantrone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Losoxantrone GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Losoxantrone GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Losoxantrone GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Losoxantrone GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Losoxantrone GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Losoxantrone GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Losoxantrone GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Losoxantrone GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Losoxantrone GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Losoxantrone GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Losoxantrone GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	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 - Losoxantrone 10V, Positive-QTOF	splash10-004i-0000900000-51f405b6832a9f1f2a74	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Losoxantrone 20V, Positive-QTOF	splash10-06fr-0009100000-a57fad5ef04d8aa1ee9f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Losoxantrone 40V, Positive-QTOF	splash10-0a4i-1009000000-b274fb68ce3ded1ed38a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Losoxantrone 10V, Negative-QTOF	splash10-00di-0000900000-8f0de9fd62e8c0866700	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Losoxantrone 20V, Negative-QTOF	splash10-00di-0009600000-31ceb429cccf0542e3fe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Losoxantrone 40V, Negative-QTOF	splash10-005c-0059000000-896bca1496b46bf5e364	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

65094

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Losoxantrone

METLIN ID

Not Available

PubChem Compound

72116

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 Losoxantrone (HMDB0254168)

MOL for HMDB0254168 (Losoxantrone)

3D MOL for HMDB0254168 (Losoxantrone)

3D SDF for HMDB0254168 (Losoxantrone)

3D-SDF for HMDB0254168 (Losoxantrone)

PDB for HMDB0254168 (Losoxantrone)

3D PDB for HMDB0254168 (Losoxantrone)

SMILES for HMDB0254168 (Losoxantrone)

INCHI for HMDB0254168 (Losoxantrone)

Structure for HMDB0254168 (Losoxantrone)

3D Structure for HMDB0254168 (Losoxantrone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra