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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:12:36 UTC

Update Date

2021-09-26 23:09:00 UTC

HMDB ID

HMDB0254764

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mitoxantrone dicarboxylic acid

Description

Mitoxantrone dicarboxylic acid 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. Based on a literature review very few articles have been published on Mitoxantrone dicarboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mitoxantrone dicarboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mitoxantrone dicarboxylic acid 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


  Mrv1652309112116122D          

 34 36  0  0  0  0            999 V2000
    2.1434   -2.8875    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   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
    0.0000   -1.6500    0.0000 O   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
    1.4289    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
    2.8579    0.0000    0.0000 O   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
   -0.7145   -0.4125    0.0000 O   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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  1  0  0  0  0
 18 26  1  0  0  0  0
  3 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
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END

HMDB0254764
     RDKit          3D
Mitoxantrone dicarboxylic acid
 58 60  0  0  0  0  0  0  0  0999 V2000
    5.4075    4.3303   -0.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2339    3.3964   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5832    3.7053   -0.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8090    2.0004   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3928    1.8193   -0.3909 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985    2.1824    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977    1.9892    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078    0.5765    0.5578 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523    0.1403    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652    1.0674    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6871    0.7066    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048   -0.5897    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835   -0.8579    0.4665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4835    0.1997    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6101    1.0302   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6027    2.0717   -0.5404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2599    3.1237    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    3.9269   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233    3.6920   -1.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6865    4.9911    0.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   -1.5022    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457   -1.1316    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302   -2.1569   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701   -1.8996   -0.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805   -3.5472   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798   -4.4443   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2076   -4.0738   -0.6946 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674   -5.7405   -1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642   -6.1043   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719   -5.1890   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535   -5.6205   -0.8678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676   -3.8763   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794   -2.8728   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635   -3.2240   -0.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1848    3.4200    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2439    1.4445    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2853    1.5128   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    2.2716   -1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384    3.2109    1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679    1.5248    1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8945    2.5411   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580    2.3165    1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471    0.0032    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0438    2.0833    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4347    1.4482    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8695   -1.8137    0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4898   -0.2461    0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    0.8527    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476    1.3901   -1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9978    0.3910   -1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5126    1.6277   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0437    2.6957    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1149    3.8326    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465    4.8163    1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793   -4.6706   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774   -6.4687   -1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0262   -7.1077   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828   -5.1952   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  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
 18 19  2  0
 18 20  1  0
 12 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 22  9  1  0
 32 25  1  0
 33 21  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
 10 44  1  0
 11 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 20 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 31 58  1  0
M  END


  Mrv1652309112116122D          

 34 36  0  0  0  0            999 V2000
    2.1434   -2.8875    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   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
    0.0000   -1.6500    0.0000 O   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
    1.4289    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
    2.8579    0.0000    0.0000 O   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
   -0.7145   -0.4125    0.0000 O   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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  1  0  0  0  0
 18 26  1  0  0  0  0
  3 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
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254764

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CNCCNC1=C2C(=O)C3=C(O)C=CC(O)=C3C(=O)C2=C(NCCNCC(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N4O8/c27-13-3-4-14(28)20-19(13)21(33)17-11(25-7-5-23-9-15(29)30)1-2-12(18(17)22(20)34)26-8-6-24-10-16(31)32/h1-4,23-28H,5-10H2,(H,29,30)(H,31,32)

> <INCHI_KEY>
DDEBCPLFRUBTMM-UHFFFAOYSA-N

> <FORMULA>
C22H24N4O8

> <MOLECULAR_WEIGHT>
472.454

> <EXACT_MASS>
472.159413749

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
47.603160753196036

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[4-({2-[(carboxymethyl)amino]ethyl}amino)-5,8-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-1-yl]amino}ethyl)amino]acetic acid

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
-2.859184062025837

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
0.795529630755242

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.943784801602253

> <JCHEM_PKA_STRONGEST_BASIC>
9.399688294481306

> <JCHEM_POLAR_SURFACE_AREA>
197.32

> <JCHEM_REFRACTIVITY>
123.11839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2-{[4-({2-[(carboxymethyl)amino]ethyl}amino)-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino}ethyl)amino]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254764
     RDKit          3D
Mitoxantrone dicarboxylic acid
 58 60  0  0  0  0  0  0  0  0999 V2000
    5.4075    4.3303   -0.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2339    3.3964   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5832    3.7053   -0.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8090    2.0004   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3928    1.8193   -0.3909 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985    2.1824    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977    1.9892    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078    0.5765    0.5578 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523    0.1403    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652    1.0674    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6871    0.7066    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048   -0.5897    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835   -0.8579    0.4665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4835    0.1997    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6101    1.0302   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6027    2.0717   -0.5404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2599    3.1237    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    3.9269   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233    3.6920   -1.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6865    4.9911    0.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   -1.5022    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457   -1.1316    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302   -2.1569   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701   -1.8996   -0.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805   -3.5472   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798   -4.4443   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2076   -4.0738   -0.6946 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674   -5.7405   -1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642   -6.1043   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719   -5.1890   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535   -5.6205   -0.8678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676   -3.8763   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794   -2.8728   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635   -3.2240   -0.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1848    3.4200    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2439    1.4445    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2853    1.5128   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    2.2716   -1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384    3.2109    1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679    1.5248    1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8945    2.5411   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580    2.3165    1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471    0.0032    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0438    2.0833    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4347    1.4482    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8695   -1.8137    0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4898   -0.2461    0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    0.8527    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476    1.3901   -1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9978    0.3910   -1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5126    1.6277   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0437    2.6957    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1149    3.8326    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465    4.8163    1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793   -4.6706   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774   -6.4687   -1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0262   -7.1077   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828   -5.1952   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  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
 18 19  2  0
 18 20  1  0
 12 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 22  9  1  0
 32 25  1  0
 33 21  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
 10 44  1  0
 11 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 20 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 31 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       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      10.669  -3.080   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5   23                                                  
CONECT    5    4    6   15                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    5   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   17   23                                                  
CONECT   23   22    4   24                                                  
CONECT   24   23                                                            
CONECT   25   21                                                            
CONECT   26   18                                                            
CONECT   27    3   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0254764
HETATM    1  O1  UNL     1       5.408   4.330  -0.309  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.234   3.396  -0.323  1.00  0.00           C  
HETATM    3  O2  UNL     1       7.583   3.705  -0.286  1.00  0.00           O  
HETATM    4  C2  UNL     1       5.809   2.000  -0.376  1.00  0.00           C  
HETATM    5  N1  UNL     1       4.393   1.819  -0.391  1.00  0.00           N  
HETATM    6  C3  UNL     1       3.799   2.182   0.877  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.298   1.989   0.847  1.00  0.00           C  
HETATM    8  N2  UNL     1       2.008   0.576   0.558  1.00  0.00           N  
HETATM    9  C5  UNL     1       0.652   0.140   0.491  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.365   1.067   0.764  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.687   0.707   0.728  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.105  -0.590   0.423  1.00  0.00           C  
HETATM   13  N3  UNL     1      -3.484  -0.858   0.466  1.00  0.00           N  
HETATM   14  C9  UNL     1      -4.484   0.200   0.578  1.00  0.00           C  
HETATM   15  C10 UNL     1      -4.610   1.030  -0.670  1.00  0.00           C  
HETATM   16  N4  UNL     1      -5.603   2.072  -0.540  1.00  0.00           N  
HETATM   17  C11 UNL     1      -5.260   3.124   0.361  1.00  0.00           C  
HETATM   18  C12 UNL     1      -4.157   3.927  -0.176  1.00  0.00           C  
HETATM   19  O3  UNL     1      -3.623   3.692  -1.287  1.00  0.00           O  
HETATM   20  O4  UNL     1      -3.686   4.991   0.578  1.00  0.00           O  
HETATM   21  C13 UNL     1      -1.114  -1.502   0.155  1.00  0.00           C  
HETATM   22  C14 UNL     1       0.246  -1.132   0.191  1.00  0.00           C  
HETATM   23  C15 UNL     1       1.230  -2.157  -0.115  1.00  0.00           C  
HETATM   24  O5  UNL     1       2.470  -1.900  -0.103  1.00  0.00           O  
HETATM   25  C16 UNL     1       0.880  -3.547  -0.459  1.00  0.00           C  
HETATM   26  C17 UNL     1       1.880  -4.444  -0.733  1.00  0.00           C  
HETATM   27  O6  UNL     1       3.208  -4.074  -0.695  1.00  0.00           O  
HETATM   28  C18 UNL     1       1.567  -5.741  -1.054  1.00  0.00           C  
HETATM   29  C19 UNL     1       0.264  -6.104  -1.092  1.00  0.00           C  
HETATM   30  C20 UNL     1      -0.772  -5.189  -0.811  1.00  0.00           C  
HETATM   31  O7  UNL     1      -2.054  -5.621  -0.868  1.00  0.00           O  
HETATM   32  C21 UNL     1      -0.468  -3.876  -0.486  1.00  0.00           C  
HETATM   33  C22 UNL     1      -1.479  -2.873  -0.183  1.00  0.00           C  
HETATM   34  O8  UNL     1      -2.663  -3.224  -0.225  1.00  0.00           O  
HETATM   35  H1  UNL     1       8.185   3.420   0.474  1.00  0.00           H  
HETATM   36  H2  UNL     1       6.244   1.445   0.508  1.00  0.00           H  
HETATM   37  H3  UNL     1       6.285   1.513  -1.261  1.00  0.00           H  
HETATM   38  H4  UNL     1       3.906   2.272  -1.186  1.00  0.00           H  
HETATM   39  H5  UNL     1       4.038   3.211   1.165  1.00  0.00           H  
HETATM   40  H6  UNL     1       4.268   1.525   1.647  1.00  0.00           H  
HETATM   41  H7  UNL     1       1.894   2.541  -0.030  1.00  0.00           H  
HETATM   42  H8  UNL     1       1.858   2.317   1.797  1.00  0.00           H  
HETATM   43  H9  UNL     1       2.847   0.003   0.427  1.00  0.00           H  
HETATM   44  H10 UNL     1      -0.044   2.083   1.002  1.00  0.00           H  
HETATM   45  H11 UNL     1      -2.435   1.448   0.956  1.00  0.00           H  
HETATM   46  H12 UNL     1      -3.870  -1.814   0.439  1.00  0.00           H  
HETATM   47  H13 UNL     1      -5.490  -0.246   0.769  1.00  0.00           H  
HETATM   48  H14 UNL     1      -4.287   0.853   1.428  1.00  0.00           H  
HETATM   49  H15 UNL     1      -3.648   1.390  -1.019  1.00  0.00           H  
HETATM   50  H16 UNL     1      -4.998   0.391  -1.530  1.00  0.00           H  
HETATM   51  H17 UNL     1      -6.513   1.628  -0.212  1.00  0.00           H  
HETATM   52  H18 UNL     1      -5.044   2.696   1.359  1.00  0.00           H  
HETATM   53  H19 UNL     1      -6.115   3.833   0.531  1.00  0.00           H  
HETATM   54  H20 UNL     1      -2.847   4.816   1.120  1.00  0.00           H  
HETATM   55  H21 UNL     1       3.979  -4.671  -0.882  1.00  0.00           H  
HETATM   56  H22 UNL     1       2.377  -6.469  -1.277  1.00  0.00           H  
HETATM   57  H23 UNL     1      -0.026  -7.108  -1.339  1.00  0.00           H  
HETATM   58  H24 UNL     1      -2.883  -5.195  -0.723  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   35
CONECT    4    5   36   37
CONECT    5    6   38
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   43
CONECT    9   10   10   22
CONECT   10   11   44
CONECT   11   12   12   45
CONECT   12   13   21
CONECT   13   14   46
CONECT   14   15   47   48
CONECT   15   16   49   50
CONECT   16   17   51
CONECT   17   18   52   53
CONECT   18   19   19   20
CONECT   20   54
CONECT   21   22   22   33
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   26   32
CONECT   26   27   28
CONECT   27   55
CONECT   28   29   29   56
CONECT   29   30   57
CONECT   30   31   32   32
CONECT   31   58
CONECT   32   33
CONECT   33   34   34
END

HMDB0254764
     RDKit          3D
Mitoxantrone dicarboxylic acid
 58 60  0  0  0  0  0  0  0  0999 V2000
    5.4075    4.3303   -0.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2339    3.3964   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5832    3.7053   -0.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8090    2.0004   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3928    1.8193   -0.3909 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985    2.1824    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977    1.9892    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078    0.5765    0.5578 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523    0.1403    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652    1.0674    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6871    0.7066    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048   -0.5897    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835   -0.8579    0.4665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4835    0.1997    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6101    1.0302   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6027    2.0717   -0.5404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2599    3.1237    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    3.9269   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233    3.6920   -1.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6865    4.9911    0.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   -1.5022    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457   -1.1316    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302   -2.1569   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701   -1.8996   -0.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805   -3.5472   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798   -4.4443   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2076   -4.0738   -0.6946 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674   -5.7405   -1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642   -6.1043   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719   -5.1890   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535   -5.6205   -0.8678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676   -3.8763   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794   -2.8728   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635   -3.2240   -0.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1848    3.4200    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2439    1.4445    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2853    1.5128   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    2.2716   -1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384    3.2109    1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679    1.5248    1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8945    2.5411   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580    2.3165    1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471    0.0032    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0438    2.0833    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4347    1.4482    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8695   -1.8137    0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4898   -0.2461    0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    0.8527    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476    1.3901   -1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9978    0.3910   -1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5126    1.6277   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0437    2.6957    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1149    3.8326    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465    4.8163    1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793   -4.6706   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774   -6.4687   -1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0262   -7.1077   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828   -5.1952   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  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
 18 19  2  0
 18 20  1  0
 12 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 22  9  1  0
 32 25  1  0
 33 21  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
 10 44  1  0
 11 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 20 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 31 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Mitoxantrone dicarboxylate	Generator

Chemical Formula

C₂₂H₂₄N₄O₈

Average Molecular Weight

472.454

Monoisotopic Molecular Weight

472.159413749

IUPAC Name

2-[(2-{[4-({2-[(carboxymethyl)amino]ethyl}amino)-5,8-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-1-yl]amino}ethyl)amino]acetic acid

Traditional Name

[(2-{[4-({2-[(carboxymethyl)amino]ethyl}amino)-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino}ethyl)amino]acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CNCCNC1=C2C(=O)C3=C(O)C=CC(O)=C3C(=O)C2=C(NCCNCC(O)=O)C=C1

InChI Identifier

InChI=1S/C22H24N4O8/c27-13-3-4-14(28)20-19(13)21(33)17-11(25-7-5-23-9-15(29)30)1-2-12(18(17)22(20)34)26-8-6-24-10-16(31)32/h1-4,23-28H,5-10H2,(H,29,30)(H,31,32)

InChI Key

DDEBCPLFRUBTMM-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
Alpha-amino acid
Alpha-amino acid or derivatives
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Secondary aliphatic/aromatic amine
Dicarboxylic acid or derivatives
Vinylogous amide
Vinylogous acid
Amino acid
Ketone
Amino acid or derivatives
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
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 (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	0.92	ALOGPS
logP	-2.9	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	-0.94	ChemAxon
pKa (Strongest Basic)	9.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	197.32 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	123.12 m³·mol⁻¹	ChemAxon
Polarizability	47.6 Å³	ChemAxon
Number of Rings	3	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]+	206.888	30932474
DeepCCS	[M-H]-	204.492	30932474
DeepCCS	[M-2H]-	237.489	30932474
DeepCCS	[M+Na]+	212.8	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.2982 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.89 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	528.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	204.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	73.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	161.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	63.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	269.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	348.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1116.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	626.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	81.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1098.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	234.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	240.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	653.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	638.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	469.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mitoxantrone dicarboxylic acid	OC(=O)CNCCNC1=C2C(=O)C3=C(O)C=CC(O)=C3C(=O)C2=C(NCCNCC(O)=O)C=C1	6162.4	Standard polar	33892256
Mitoxantrone dicarboxylic acid	OC(=O)CNCCNC1=C2C(=O)C3=C(O)C=CC(O)=C3C(=O)C2=C(NCCNCC(O)=O)C=C1	3654.7	Standard non polar	33892256
Mitoxantrone dicarboxylic acid	OC(=O)CNCCNC1=C2C(=O)C3=C(O)C=CC(O)=C3C(=O)C2=C(NCCNCC(O)=O)C=C1	4709.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mitoxantrone dicarboxylic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CNCCNC1=CC=C(NCCN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O	4321.8	Semi standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CNCCNC1=CC=C(NCCN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O	4106.2	Standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CNCCNC1=CC=C(NCCN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O	5241.6	Standard polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #10	C[Si](C)(C)OC(=O)CNCCN(C1=CC=C(N(CCN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C	3987.6	Semi standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #10	C[Si](C)(C)OC(=O)CNCCN(C1=CC=C(N(CCN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C	3954.6	Standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #10	C[Si](C)(C)OC(=O)CNCCN(C1=CC=C(N(CCN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C	5129.4	Standard polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #11	C[Si](C)(C)OC(=O)CN(CCN(C1=CC=C(NCCNCC(=O)O)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C	4209.6	Semi standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #11	C[Si](C)(C)OC(=O)CN(CCN(C1=CC=C(NCCNCC(=O)O)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C	3921.4	Standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #11	C[Si](C)(C)OC(=O)CN(CCN(C1=CC=C(NCCNCC(=O)O)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C	5233.1	Standard polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #12	C[Si](C)(C)OC(=O)CN(CCNC1=CC=C(N(CCNCC(=O)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	4232.9	Semi standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #12	C[Si](C)(C)OC(=O)CN(CCNC1=CC=C(N(CCNCC(=O)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	3950.2	Standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #12	C[Si](C)(C)OC(=O)CN(CCNC1=CC=C(N(CCNCC(=O)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	5254.2	Standard polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #13	C[Si](C)(C)OC(=O)CN(CCNC1=CC=C(NCCN(CC(=O)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	4416.4	Semi standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #13	C[Si](C)(C)OC(=O)CN(CCNC1=CC=C(NCCN(CC(=O)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	4200.1	Standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #13	C[Si](C)(C)OC(=O)CN(CCNC1=CC=C(NCCN(CC(=O)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	5369.4	Standard polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #14	C[Si](C)(C)OC(=O)CNCCN(C1=CC=C(N(CCNCC(=O)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	4051.5	Semi standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #14	C[Si](C)(C)OC(=O)CNCCN(C1=CC=C(N(CCNCC(=O)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	3736.1	Standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #14	C[Si](C)(C)OC(=O)CNCCN(C1=CC=C(N(CCNCC(=O)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	5091.6	Standard polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #15	C[Si](C)(C)OC(=O)CNCCN(C1=CC=C(NCCN(CC(=O)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	4217.7	Semi standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #15	C[Si](C)(C)OC(=O)CNCCN(C1=CC=C(NCCN(CC(=O)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	3969.4	Standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #15	C[Si](C)(C)OC(=O)CNCCN(C1=CC=C(NCCN(CC(=O)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	5212.2	Standard polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #16	C[Si](C)(C)OC(=O)CNCCNC1=CC=C(N(CCN(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O	4194.4	Semi standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #16	C[Si](C)(C)OC(=O)CNCCNC1=CC=C(N(CCN(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O	3940.0	Standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #16	C[Si](C)(C)OC(=O)CNCCNC1=CC=C(N(CCN(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O	5221.9	Standard polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #17	C[Si](C)(C)OC(=O)CN(CCN(C1=CC=C(N(CCNCC(=O)O)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C	4080.8	Semi standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #17	C[Si](C)(C)OC(=O)CN(CCN(C1=CC=C(N(CCNCC(=O)O)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C	3886.7	Standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #17	C[Si](C)(C)OC(=O)CN(CCN(C1=CC=C(N(CCNCC(=O)O)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C	5219.2	Standard polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #18	C[Si](C)(C)OC(=O)CN(CCN(C1=CC=C(NCCN(CC(=O)O)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C	4279.9	Semi standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #18	C[Si](C)(C)OC(=O)CN(CCN(C1=CC=C(NCCN(CC(=O)O)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C	4094.5	Standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #18	C[Si](C)(C)OC(=O)CN(CCN(C1=CC=C(NCCN(CC(=O)O)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C	5321.5	Standard polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #19	C[Si](C)(C)OC(=O)CN(CCNC1=CC=C(N(CCN(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C	4286.0	Semi standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #19	C[Si](C)(C)OC(=O)CN(CCNC1=CC=C(N(CCN(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C	4099.9	Standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #19	C[Si](C)(C)OC(=O)CN(CCNC1=CC=C(N(CCN(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C	5336.5	Standard polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)CNCCNC1=CC=C(N(CCNCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O	4123.6	Semi standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)CNCCNC1=CC=C(N(CCNCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O	3846.2	Standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)CNCCNC1=CC=C(N(CCNCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O	5063.5	Standard polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #20	C[Si](C)(C)OC(=O)CNCCN(C1=CC=C(N(CCN(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C	4062.0	Semi standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #20	C[Si](C)(C)OC(=O)CNCCN(C1=CC=C(N(CCN(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C	3908.3	Standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #20	C[Si](C)(C)OC(=O)CNCCN(C1=CC=C(N(CCN(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C	5190.3	Standard polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #21	C[Si](C)(C)OC(=O)CN(CCN(C1=CC=C(N(CCNCC(=O)O)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C	4080.9	Semi standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #21	C[Si](C)(C)OC(=O)CN(CCN(C1=CC=C(N(CCNCC(=O)O)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C	3886.8	Standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #21	C[Si](C)(C)OC(=O)CN(CCN(C1=CC=C(N(CCNCC(=O)O)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C	5219.2	Standard polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #22	C[Si](C)(C)OC(=O)CN(CCN(C1=CC=C(NCCN(CC(=O)O)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C	4286.6	Semi standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #22	C[Si](C)(C)OC(=O)CN(CCN(C1=CC=C(NCCN(CC(=O)O)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C	4096.8	Standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #22	C[Si](C)(C)OC(=O)CN(CCN(C1=CC=C(NCCN(CC(=O)O)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C	5324.0	Standard polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #23	C[Si](C)(C)OC(=O)CN(CCNC1=CC=C(N(CCN(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C	4280.0	Semi standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #23	C[Si](C)(C)OC(=O)CN(CCNC1=CC=C(N(CCN(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C	4096.2	Standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #23	C[Si](C)(C)OC(=O)CN(CCNC1=CC=C(N(CCN(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C	5334.0	Standard polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #24	C[Si](C)(C)OC(=O)CNCCN(C1=CC=C(N(CCN(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C	4061.8	Semi standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #24	C[Si](C)(C)OC(=O)CNCCN(C1=CC=C(N(CCN(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C	3908.1	Standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #24	C[Si](C)(C)OC(=O)CNCCN(C1=CC=C(N(CCN(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C	5190.3	Standard polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #25	C[Si](C)(C)OC(=O)CN(CCN(C1=CC=C(N(CCN(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C	4113.4	Semi standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #25	C[Si](C)(C)OC(=O)CN(CCN(C1=CC=C(N(CCN(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C	4070.6	Standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #25	C[Si](C)(C)OC(=O)CN(CCN(C1=CC=C(N(CCN(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C	5275.5	Standard polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #26	C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(N(CCNCC(=O)O)[Si](C)(C)C)C=CC(N(CCN(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)=C1C2=O	4137.0	Semi standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #26	C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(N(CCNCC(=O)O)[Si](C)(C)C)C=CC(N(CCN(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)=C1C2=O	3850.4	Standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #26	C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(N(CCNCC(=O)O)[Si](C)(C)C)C=CC(N(CCN(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)=C1C2=O	5245.1	Standard polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #27	C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(NCCN(CC(=O)O)[Si](C)(C)C)C=CC(N(CCN(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)=C1C2=O	4337.1	Semi standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #27	C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(NCCN(CC(=O)O)[Si](C)(C)C)C=CC(N(CCN(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)=C1C2=O	4072.7	Standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #27	C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(NCCN(CC(=O)O)[Si](C)(C)C)C=CC(N(CCN(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)=C1C2=O	5343.3	Standard polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #28	C[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C1=C(N(CCN(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=CC(N(CCN(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)=C1C2=O	4217.9	Semi standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #28	C[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C1=C(N(CCN(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=CC(N(CCN(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)=C1C2=O	4027.4	Standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #28	C[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C1=C(N(CCN(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=CC(N(CCN(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)=C1C2=O	5323.2	Standard polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)CN(CCNC1=CC=C(NCCN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C	4411.3	Semi standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)CN(CCNC1=CC=C(NCCN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C	4223.5	Standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)CN(CCNC1=CC=C(NCCN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C	5355.0	Standard polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)CNCCN(C1=CC=C(NCCN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C	4209.0	Semi standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)CNCCN(C1=CC=C(NCCN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C	3997.3	Standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)CNCCN(C1=CC=C(NCCN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C	5185.7	Standard polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)CNCCNC1=CC=C(N(CCN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O	4175.5	Semi standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)CNCCNC1=CC=C(N(CCN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O	3972.2	Standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)CNCCNC1=CC=C(N(CCN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O	5186.1	Standard polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)CNCCN(C1=CC=C(NCCN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C	4206.8	Semi standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)CNCCN(C1=CC=C(NCCN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C	4004.2	Standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)CNCCN(C1=CC=C(NCCN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C	5188.2	Standard polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #7	C[Si](C)(C)OC(=O)CNCCN(C1=CC=C(N(CCNCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C	4006.9	Semi standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #7	C[Si](C)(C)OC(=O)CNCCN(C1=CC=C(N(CCNCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C	3799.0	Standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #7	C[Si](C)(C)OC(=O)CNCCN(C1=CC=C(N(CCNCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C	5015.9	Standard polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #8	C[Si](C)(C)OC(=O)CNCCNC1=CC=C(N(CCN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O	4176.8	Semi standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #8	C[Si](C)(C)OC(=O)CNCCNC1=CC=C(N(CCN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O	3965.6	Standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #8	C[Si](C)(C)OC(=O)CNCCNC1=CC=C(N(CCN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O	5183.6	Standard polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #9	C[Si](C)(C)OC(=O)CN(CCNC1=CC=C(N(CCN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C	4219.0	Semi standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #9	C[Si](C)(C)OC(=O)CN(CCNC1=CC=C(N(CCN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C	4131.4	Standard non polar	33892256
Mitoxantrone dicarboxylic acid,5TMS,isomer #9	C[Si](C)(C)OC(=O)CN(CCNC1=CC=C(N(CCN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C	5282.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mitoxantrone dicarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-001u-4009500000-f9e1afc289dead0c7640	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitoxantrone dicarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitoxantrone dicarboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitoxantrone dicarboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitoxantrone dicarboxylic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitoxantrone dicarboxylic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitoxantrone dicarboxylic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitoxantrone dicarboxylic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitoxantrone dicarboxylic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitoxantrone dicarboxylic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitoxantrone dicarboxylic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitoxantrone dicarboxylic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitoxantrone dicarboxylic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitoxantrone dicarboxylic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitoxantrone dicarboxylic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitoxantrone dicarboxylic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitoxantrone dicarboxylic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitoxantrone dicarboxylic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitoxantrone dicarboxylic acid GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitoxantrone dicarboxylic acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitoxantrone dicarboxylic acid GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitoxantrone dicarboxylic acid GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitoxantrone dicarboxylic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitoxantrone dicarboxylic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitoxantrone dicarboxylic acid GC-MS (TMS_3_3) - 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 - Mitoxantrone dicarboxylic acid 10V, Positive-QTOF	splash10-05fr-0001900000-199eacfc845146064a1d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitoxantrone dicarboxylic acid 20V, Positive-QTOF	splash10-05fr-0007900000-85a1684bcde4ac58c296	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitoxantrone dicarboxylic acid 40V, Positive-QTOF	splash10-0zmv-9238000000-a2cc351413a46125b913	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitoxantrone dicarboxylic acid 10V, Negative-QTOF	splash10-00di-0000900000-0bac756d63c1e40ff7fb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitoxantrone dicarboxylic acid 20V, Negative-QTOF	splash10-001i-0019500000-c33d15724035151acda5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitoxantrone dicarboxylic acid 40V, Negative-QTOF	splash10-0aba-0069100000-d5239c49a4dba15841b9	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

112621

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

126805

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 Mitoxantrone dicarboxylic acid (HMDB0254764)

MOL for HMDB0254764 (Mitoxantrone dicarboxylic acid)

3D MOL for HMDB0254764 (Mitoxantrone dicarboxylic acid)

3D SDF for HMDB0254764 (Mitoxantrone dicarboxylic acid)

3D-SDF for HMDB0254764 (Mitoxantrone dicarboxylic acid)

PDB for HMDB0254764 (Mitoxantrone dicarboxylic acid)

3D PDB for HMDB0254764 (Mitoxantrone dicarboxylic acid)

SMILES for HMDB0254764 (Mitoxantrone dicarboxylic acid)

INCHI for HMDB0254764 (Mitoxantrone dicarboxylic acid)

Structure for HMDB0254764 (Mitoxantrone dicarboxylic acid)

3D Structure for HMDB0254764 (Mitoxantrone dicarboxylic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra