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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 05:52:20 UTC

Update Date

2021-09-26 23:00:37 UTC

HMDB ID

HMDB0249621

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ametantrone

Description

1,4-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)-9,10-dihydroanthracene-9,10-dione 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 1,4-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)-9,10-dihydroanthracene-9,10-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ametantrone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ametantrone 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


  Mrv0541 05031423552D          

 30 32  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    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
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    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
    2.1434   -2.0625    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
    1.4289   -0.0000    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
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  3  2  0  0  0  0
 16  4  2  0  0  0  0
 16 15  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 15  1  0  0  0  0
 21 19  1  0  0  0  0
 22 16  1  0  0  0  0
 22 20  1  0  0  0  0
 23  7  1  0  0  0  0
 23 11  1  0  0  0  0
 24  8  1  0  0  0  0
 24 12  1  0  0  0  0
 25  9  1  0  0  0  0
 25 17  1  0  0  0  0
 26 10  1  0  0  0  0
 26 18  1  0  0  0  0
 27 13  1  0  0  0  0
 28 14  1  0  0  0  0
 29 21  2  0  0  0  0
 30 22  2  0  0  0  0
M  END

HMDB0249621
     RDKit          3D
Ametantrone
 58 60  0  0  0  0  0  0  0  0999 V2000
   -2.3929   -2.8030   -0.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1919   -2.6550   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350   -3.8081   -0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611   -4.9671   -1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611   -6.0452   -1.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897   -6.0178   -1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191   -4.8681   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939   -3.7878   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -2.5649    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905   -2.5963    0.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314   -1.4140    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824   -0.2664    1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566   -0.1839    1.3579 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497    1.1110    1.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297    2.0491    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    1.5320   -0.5302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5330    1.4288   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1930    2.7692   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5393    2.5312    0.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365    0.8192    1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978    0.7676    0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793   -0.3787    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.3805    0.1165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635    0.8472    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0552    0.5665   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0466    1.5163    0.1516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1394    2.7071   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1437    3.7923   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1609    4.2039    1.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595   -1.4395    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9306   -4.9926   -1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589   -6.9486   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274   -6.8710   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   -4.8065   -0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -0.9637    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2758    0.9963    2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6479    1.5576    2.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508    2.2930    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204    2.9809    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212    0.7163   -1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    0.9104   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7050    0.8072    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0140    3.3890   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8142    3.3080    0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8734    1.7623   -0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757    1.6954    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495    1.5909    1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3494   -1.1752   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6178    1.0258    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678    1.6957   -0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9644    0.2216   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3632   -0.3910    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8043    1.3158    0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1907    3.1601   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0742    2.4844   -1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5277    4.6662   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530    3.6019   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6990    3.5047    1.5291 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
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 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  1  0
 12 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  2  1  0
  8  3  1  0
 30 11  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 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


  Mrv0541 05031423552D          

 30 32  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    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
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    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
    2.1434   -2.0625    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
    1.4289   -0.0000    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
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  3  2  0  0  0  0
 16  4  2  0  0  0  0
 16 15  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 15  1  0  0  0  0
 21 19  1  0  0  0  0
 22 16  1  0  0  0  0
 22 20  1  0  0  0  0
 23  7  1  0  0  0  0
 23 11  1  0  0  0  0
 24  8  1  0  0  0  0
 24 12  1  0  0  0  0
 25  9  1  0  0  0  0
 25 17  1  0  0  0  0
 26 10  1  0  0  0  0
 26 18  1  0  0  0  0
 27 13  1  0  0  0  0
 28 14  1  0  0  0  0
 29 21  2  0  0  0  0
 30 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249621

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCNCCNC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(NCCNCCO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N4O4/c27-13-11-23-7-9-25-17-5-6-18(26-10-8-24-12-14-28)20-19(17)21(29)15-3-1-2-4-16(15)22(20)30/h1-6,23-28H,7-14H2

> <INCHI_KEY>
FFGSXKJJVBXWCY-UHFFFAOYSA-N

> <FORMULA>
C22H28N4O4

> <MOLECULAR_WEIGHT>
412.4821

> <EXACT_MASS>
412.211055404

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
46.233068541290635

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
1.0552514753333333

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.903157412969914

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.301097583851426

> <JCHEM_PKA_STRONGEST_BASIC>
9.174419328112736

> <JCHEM_POLAR_SURFACE_AREA>
122.72

> <JCHEM_REFRACTIVITY>
119.57199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249621
     RDKit          3D
Ametantrone
 58 60  0  0  0  0  0  0  0  0999 V2000
   -2.3929   -2.8030   -0.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1919   -2.6550   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350   -3.8081   -0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611   -4.9671   -1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611   -6.0452   -1.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897   -6.0178   -1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191   -4.8681   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939   -3.7878   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -2.5649    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905   -2.5963    0.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314   -1.4140    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824   -0.2664    1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566   -0.1839    1.3579 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497    1.1110    1.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297    2.0491    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    1.5320   -0.5302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5330    1.4288   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1930    2.7692   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5393    2.5312    0.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365    0.8192    1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978    0.7676    0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793   -0.3787    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.3805    0.1165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635    0.8472    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0552    0.5665   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0466    1.5163    0.1516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1394    2.7071   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1437    3.7923   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1609    4.2039    1.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595   -1.4395    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9306   -4.9926   -1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589   -6.9486   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274   -6.8710   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   -4.8065   -0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -0.9637    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2758    0.9963    2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6479    1.5576    2.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508    2.2930    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204    2.9809    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212    0.7163   -1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    0.9104   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7050    0.8072    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0140    3.3890   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8142    3.3080    0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8734    1.7623   -0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757    1.6954    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495    1.5909    1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3494   -1.1752   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6178    1.0258    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678    1.6957   -0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9644    0.2216   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3632   -0.3910    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8043    1.3158    0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1907    3.1601   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0742    2.4844   -1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5277    4.6662   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530    3.6019   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6990    3.5047    1.5291 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
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 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  1  0
 12 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  2  1  0
  8  3  1  0
 30 11  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 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                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1   15                                                       
CONECT    4    2   16                                                       
CONECT    5    6   17                                                       
CONECT    6    5   18                                                       
CONECT    7    9   23                                                       
CONECT    8   10   24                                                       
CONECT    9    7   25                                                       
CONECT   10    8   26                                                       
CONECT   11   13   23                                                       
CONECT   12   14   24                                                       
CONECT   13   11   27                                                       
CONECT   14   12   28                                                       
CONECT   15    3   16   21                                                  
CONECT   16    4   15   22                                                  
CONECT   17    5   19   25                                                  
CONECT   18    6   20   26                                                  
CONECT   19   17   20   21                                                  
CONECT   20   18   19   22                                                  
CONECT   21   15   19   29                                                  
CONECT   22   16   20   30                                                  
CONECT   23    7   11                                                       
CONECT   24    8   12                                                       
CONECT   25    9   17                                                       
CONECT   26   10   18                                                       
CONECT   27   13                                                            
CONECT   28   14                                                            
CONECT   29   21                                                            
CONECT   30   22                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0249621
HETATM    1  O1  UNL     1      -2.393  -2.803  -0.743  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.192  -2.655  -0.443  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.335  -3.808  -0.733  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.861  -4.967  -1.300  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.061  -6.045  -1.571  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.290  -6.018  -1.290  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.819  -4.868  -0.724  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.994  -3.788  -0.459  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.554  -2.565   0.144  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.790  -2.596   0.378  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.731  -1.414   0.440  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.282  -0.266   1.003  1.00  0.00           C  
HETATM   13  N1  UNL     1       2.657  -0.184   1.358  1.00  0.00           N  
HETATM   14  C11 UNL     1       3.250   1.111   1.713  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.330   2.049   0.553  1.00  0.00           C  
HETATM   16  N2  UNL     1       4.140   1.532  -0.530  1.00  0.00           N  
HETATM   17  C13 UNL     1       5.533   1.429  -0.246  1.00  0.00           C  
HETATM   18  C14 UNL     1       6.193   2.769  -0.098  1.00  0.00           C  
HETATM   19  O3  UNL     1       7.539   2.531   0.168  1.00  0.00           O  
HETATM   20  C15 UNL     1       0.436   0.819   1.260  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.898   0.768   0.971  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.479  -0.379   0.403  1.00  0.00           C  
HETATM   23  N3  UNL     1      -2.858  -0.381   0.117  1.00  0.00           N  
HETATM   24  C18 UNL     1      -3.663   0.847   0.421  1.00  0.00           C  
HETATM   25  C19 UNL     1      -5.055   0.566  -0.017  1.00  0.00           C  
HETATM   26  N4  UNL     1      -6.047   1.516   0.152  1.00  0.00           N  
HETATM   27  C20 UNL     1      -6.139   2.707  -0.559  1.00  0.00           C  
HETATM   28  C21 UNL     1      -5.144   3.792  -0.331  1.00  0.00           C  
HETATM   29  O4  UNL     1      -5.161   4.204   1.005  1.00  0.00           O  
HETATM   30  C22 UNL     1      -0.659  -1.440   0.151  1.00  0.00           C  
HETATM   31  H1  UNL     1      -1.931  -4.993  -1.525  1.00  0.00           H  
HETATM   32  H2  UNL     1      -0.459  -6.949  -2.011  1.00  0.00           H  
HETATM   33  H3  UNL     1       1.927  -6.871  -1.502  1.00  0.00           H  
HETATM   34  H4  UNL     1       2.853  -4.807  -0.492  1.00  0.00           H  
HETATM   35  H5  UNL     1       3.317  -0.964   1.417  1.00  0.00           H  
HETATM   36  H6  UNL     1       4.276   0.996   2.134  1.00  0.00           H  
HETATM   37  H7  UNL     1       2.648   1.558   2.514  1.00  0.00           H  
HETATM   38  H8  UNL     1       2.351   2.293   0.093  1.00  0.00           H  
HETATM   39  H9  UNL     1       3.820   2.981   0.893  1.00  0.00           H  
HETATM   40  H10 UNL     1       3.721   0.716  -1.005  1.00  0.00           H  
HETATM   41  H11 UNL     1       6.062   0.910  -1.083  1.00  0.00           H  
HETATM   42  H12 UNL     1       5.705   0.807   0.669  1.00  0.00           H  
HETATM   43  H13 UNL     1       6.014   3.389  -0.975  1.00  0.00           H  
HETATM   44  H14 UNL     1       5.814   3.308   0.822  1.00  0.00           H  
HETATM   45  H15 UNL     1       7.873   1.762  -0.340  1.00  0.00           H  
HETATM   46  H16 UNL     1       0.876   1.695   1.718  1.00  0.00           H  
HETATM   47  H17 UNL     1      -1.550   1.591   1.164  1.00  0.00           H  
HETATM   48  H18 UNL     1      -3.349  -1.175  -0.289  1.00  0.00           H  
HETATM   49  H19 UNL     1      -3.618   1.026   1.520  1.00  0.00           H  
HETATM   50  H20 UNL     1      -3.168   1.696  -0.059  1.00  0.00           H  
HETATM   51  H21 UNL     1      -4.964   0.222  -1.104  1.00  0.00           H  
HETATM   52  H22 UNL     1      -5.363  -0.391   0.491  1.00  0.00           H  
HETATM   53  H23 UNL     1      -6.804   1.316   0.838  1.00  0.00           H  
HETATM   54  H24 UNL     1      -7.191   3.160  -0.502  1.00  0.00           H  
HETATM   55  H25 UNL     1      -6.074   2.484  -1.686  1.00  0.00           H  
HETATM   56  H26 UNL     1      -5.528   4.666  -0.974  1.00  0.00           H  
HETATM   57  H27 UNL     1      -4.153   3.602  -0.742  1.00  0.00           H  
HETATM   58  H28 UNL     1      -4.699   3.505   1.529  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   30
CONECT    3    4    4    8
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   33
CONECT    7    8    8   34
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   30
CONECT   12   13   20
CONECT   13   14   35
CONECT   14   15   36   37
CONECT   15   16   38   39
CONECT   16   17   40
CONECT   17   18   41   42
CONECT   18   19   43   44
CONECT   19   45
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
END

HMDB0249621
     RDKit          3D
Ametantrone
 58 60  0  0  0  0  0  0  0  0999 V2000
   -2.3929   -2.8030   -0.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1919   -2.6550   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350   -3.8081   -0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611   -4.9671   -1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611   -6.0452   -1.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897   -6.0178   -1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191   -4.8681   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939   -3.7878   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -2.5649    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905   -2.5963    0.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314   -1.4140    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824   -0.2664    1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566   -0.1839    1.3579 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497    1.1110    1.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297    2.0491    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    1.5320   -0.5302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5330    1.4288   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1930    2.7692   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5393    2.5312    0.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365    0.8192    1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978    0.7676    0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793   -0.3787    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.3805    0.1165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635    0.8472    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0552    0.5665   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0466    1.5163    0.1516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1394    2.7071   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1437    3.7923   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1609    4.2039    1.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595   -1.4395    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9306   -4.9926   -1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589   -6.9486   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274   -6.8710   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   -4.8065   -0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -0.9637    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2758    0.9963    2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6479    1.5576    2.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508    2.2930    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204    2.9809    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212    0.7163   -1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    0.9104   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7050    0.8072    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0140    3.3890   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8142    3.3080    0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8734    1.7623   -0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757    1.6954    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495    1.5909    1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3494   -1.1752   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6178    1.0258    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678    1.6957   -0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9644    0.2216   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3632   -0.3910    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8043    1.3158    0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1907    3.1601   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0742    2.4844   -1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5277    4.6662   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530    3.6019   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6990    3.5047    1.5291 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
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 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  1  0
 12 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  2  1  0
  8  3  1  0
 30 11  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 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
1,4-Bis((2-((2-hydroxyethyl)amino)ethyl)amino)-9,10-anthracenedione diacetate	MeSH
HAQ	MeSH
Ametantrone diacetate	MeSH
Ametantrone ion (1-)	MeSH

Chemical Formula

C₂₂H₂₈N₄O₄

Average Molecular Weight

412.4821

Monoisotopic Molecular Weight

412.211055404

IUPAC Name

1,4-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)-9,10-dihydroanthracene-9,10-dione

Traditional Name

1,4-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione

CAS Registry Number

Not Available

SMILES

OCCNCCNC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(NCCNCCO)C=C1

InChI Identifier

InChI=1S/C22H28N4O4/c27-13-11-23-7-9-25-17-5-6-18(26-10-8-24-12-14-28)20-19(17)21(29)15-3-1-2-4-16(15)22(20)30/h1-6,23-28H,7-14H2

InChI Key

FFGSXKJJVBXWCY-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Aryl ketone
Secondary aliphatic/aromatic amine
Vinylogous amide
1,2-aminoalcohol
Ketone
Secondary amine
Secondary aliphatic amine
Alkanolamine
Organic oxide
Organopnictogen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Alcohol
Hydrocarbon derivative
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	1.06	ALOGPS
logP	1.06	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	15.3	ChemAxon
pKa (Strongest Basic)	9.17	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	122.72 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	119.57 m³·mol⁻¹	ChemAxon
Polarizability	46.23 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	201.578	30932474
DeepCCS	[M-H]-	199.19	30932474
DeepCCS	[M-2H]-	233.512	30932474
DeepCCS	[M+Na]+	208.739	30932474
AllCCS	[M+H]+	198.2	32859911
AllCCS	[M+H-H2O]+	196.0	32859911
AllCCS	[M+NH4]+	200.3	32859911
AllCCS	[M+Na]+	200.9	32859911
AllCCS	[M-H]-	194.8	32859911
AllCCS	[M+Na-2H]-	195.6	32859911
AllCCS	[M+HCOO]-	196.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.5664 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.6 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	382.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	233.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	84.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	189.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	58.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	290.1 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	346.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1226.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	649.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	55.7 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	778.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	204.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	275.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	896.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	831.6 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	365.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ametantrone	OCCNCCNC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(NCCNCCO)C=C1	5514.1	Standard polar	33892256
Ametantrone	OCCNCCNC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(NCCNCCO)C=C1	3975.8	Standard non polar	33892256
Ametantrone	OCCNCCNC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(NCCNCCO)C=C1	4197.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ametantrone,3TMS,isomer #1	C[Si](C)(C)OCCNCCNC1=CC=C(NCCN(CCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O	3919.7	Semi standard non polar	33892256
Ametantrone,3TMS,isomer #1	C[Si](C)(C)OCCNCCNC1=CC=C(NCCN(CCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O	4155.8	Standard non polar	33892256
Ametantrone,3TMS,isomer #1	C[Si](C)(C)OCCNCCNC1=CC=C(NCCN(CCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O	4870.8	Standard polar	33892256
Ametantrone,3TMS,isomer #10	C[Si](C)(C)N(CCO)CCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O	3900.4	Semi standard non polar	33892256
Ametantrone,3TMS,isomer #10	C[Si](C)(C)N(CCO)CCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O	4225.9	Standard non polar	33892256
Ametantrone,3TMS,isomer #10	C[Si](C)(C)N(CCO)CCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O	4919.9	Standard polar	33892256
Ametantrone,3TMS,isomer #2	C[Si](C)(C)OCCNCCNC1=CC=C(N(CCNCCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O	3711.0	Semi standard non polar	33892256
Ametantrone,3TMS,isomer #2	C[Si](C)(C)OCCNCCNC1=CC=C(N(CCNCCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O	3993.9	Standard non polar	33892256
Ametantrone,3TMS,isomer #2	C[Si](C)(C)OCCNCCNC1=CC=C(N(CCNCCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O	4665.9	Standard polar	33892256
Ametantrone,3TMS,isomer #3	C[Si](C)(C)OCCN(CCN(C1=CC=C(NCCNCCO)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C)[Si](C)(C)C	3825.5	Semi standard non polar	33892256
Ametantrone,3TMS,isomer #3	C[Si](C)(C)OCCN(CCN(C1=CC=C(NCCNCCO)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C)[Si](C)(C)C	4053.7	Standard non polar	33892256
Ametantrone,3TMS,isomer #3	C[Si](C)(C)OCCN(CCN(C1=CC=C(NCCNCCO)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C)[Si](C)(C)C	4807.8	Standard polar	33892256
Ametantrone,3TMS,isomer #4	C[Si](C)(C)OCCN(CCNC1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	3856.5	Semi standard non polar	33892256
Ametantrone,3TMS,isomer #4	C[Si](C)(C)OCCN(CCNC1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	4079.5	Standard non polar	33892256
Ametantrone,3TMS,isomer #4	C[Si](C)(C)OCCN(CCNC1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	4820.9	Standard polar	33892256
Ametantrone,3TMS,isomer #5	C[Si](C)(C)OCCN(CCNC1=CC=C(NCCN(CCO)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	4064.9	Semi standard non polar	33892256
Ametantrone,3TMS,isomer #5	C[Si](C)(C)OCCN(CCNC1=CC=C(NCCN(CCO)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	4315.3	Standard non polar	33892256
Ametantrone,3TMS,isomer #5	C[Si](C)(C)OCCN(CCNC1=CC=C(NCCN(CCO)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	4987.9	Standard polar	33892256
Ametantrone,3TMS,isomer #6	C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	3641.3	Semi standard non polar	33892256
Ametantrone,3TMS,isomer #6	C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	3908.7	Standard non polar	33892256
Ametantrone,3TMS,isomer #6	C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	4643.2	Standard polar	33892256
Ametantrone,3TMS,isomer #7	C[Si](C)(C)OCCNCCN(C1=CC=C(NCCN(CCO)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	3825.6	Semi standard non polar	33892256
Ametantrone,3TMS,isomer #7	C[Si](C)(C)OCCNCCN(C1=CC=C(NCCN(CCO)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	4128.8	Standard non polar	33892256
Ametantrone,3TMS,isomer #7	C[Si](C)(C)OCCNCCN(C1=CC=C(NCCN(CCO)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	4796.9	Standard polar	33892256
Ametantrone,3TMS,isomer #8	C[Si](C)(C)OCCNCCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O	3783.3	Semi standard non polar	33892256
Ametantrone,3TMS,isomer #8	C[Si](C)(C)OCCNCCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O	4095.2	Standard non polar	33892256
Ametantrone,3TMS,isomer #8	C[Si](C)(C)OCCNCCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O	4803.7	Standard polar	33892256
Ametantrone,3TMS,isomer #9	C[Si](C)(C)N(CCO)CCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	3704.1	Semi standard non polar	33892256
Ametantrone,3TMS,isomer #9	C[Si](C)(C)N(CCO)CCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	4009.5	Standard non polar	33892256
Ametantrone,3TMS,isomer #9	C[Si](C)(C)N(CCO)CCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	4777.0	Standard polar	33892256
Ametantrone,4TMS,isomer #1	C[Si](C)(C)OCCN(CCNC1=CC=C(NCCN(CCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	4032.6	Semi standard non polar	33892256
Ametantrone,4TMS,isomer #1	C[Si](C)(C)OCCN(CCNC1=CC=C(NCCN(CCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	4263.5	Standard non polar	33892256
Ametantrone,4TMS,isomer #1	C[Si](C)(C)OCCN(CCNC1=CC=C(NCCN(CCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	4712.7	Standard polar	33892256
Ametantrone,4TMS,isomer #2	C[Si](C)(C)OCCNCCN(C1=CC=C(NCCN(CCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	3804.6	Semi standard non polar	33892256
Ametantrone,4TMS,isomer #2	C[Si](C)(C)OCCNCCN(C1=CC=C(NCCN(CCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	4066.3	Standard non polar	33892256
Ametantrone,4TMS,isomer #2	C[Si](C)(C)OCCNCCN(C1=CC=C(NCCN(CCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	4525.6	Standard polar	33892256
Ametantrone,4TMS,isomer #3	C[Si](C)(C)OCCNCCNC1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O	3774.2	Semi standard non polar	33892256
Ametantrone,4TMS,isomer #3	C[Si](C)(C)OCCNCCNC1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O	4022.4	Standard non polar	33892256
Ametantrone,4TMS,isomer #3	C[Si](C)(C)OCCNCCNC1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O	4527.9	Standard polar	33892256
Ametantrone,4TMS,isomer #4	C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCNCCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	3609.9	Semi standard non polar	33892256
Ametantrone,4TMS,isomer #4	C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCNCCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	3900.1	Standard non polar	33892256
Ametantrone,4TMS,isomer #4	C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCNCCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	4339.9	Standard polar	33892256
Ametantrone,4TMS,isomer #5	C[Si](C)(C)OCCN(CCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C)[Si](C)(C)C	3740.1	Semi standard non polar	33892256
Ametantrone,4TMS,isomer #5	C[Si](C)(C)OCCN(CCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C)[Si](C)(C)C	3941.2	Standard non polar	33892256
Ametantrone,4TMS,isomer #5	C[Si](C)(C)OCCN(CCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C)[Si](C)(C)C	4513.0	Standard polar	33892256
Ametantrone,4TMS,isomer #6	C[Si](C)(C)OCCN(CCN(C1=CC=C(NCCN(CCO)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C)[Si](C)(C)C	3912.3	Semi standard non polar	33892256
Ametantrone,4TMS,isomer #6	C[Si](C)(C)OCCN(CCN(C1=CC=C(NCCN(CCO)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C)[Si](C)(C)C	4172.1	Standard non polar	33892256
Ametantrone,4TMS,isomer #6	C[Si](C)(C)OCCN(CCN(C1=CC=C(NCCN(CCO)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C)[Si](C)(C)C	4659.9	Standard polar	33892256
Ametantrone,4TMS,isomer #7	C[Si](C)(C)OCCN(CCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	3913.4	Semi standard non polar	33892256
Ametantrone,4TMS,isomer #7	C[Si](C)(C)OCCN(CCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	4174.1	Standard non polar	33892256
Ametantrone,4TMS,isomer #7	C[Si](C)(C)OCCN(CCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	4666.5	Standard polar	33892256
Ametantrone,4TMS,isomer #8	C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	3687.3	Semi standard non polar	33892256
Ametantrone,4TMS,isomer #8	C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	3985.7	Standard non polar	33892256
Ametantrone,4TMS,isomer #8	C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	4497.8	Standard polar	33892256
Ametantrone,4TMS,isomer #9	C[Si](C)(C)N(CCO)CCN(C1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	3796.5	Semi standard non polar	33892256
Ametantrone,4TMS,isomer #9	C[Si](C)(C)N(CCO)CCN(C1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	4086.4	Standard non polar	33892256
Ametantrone,4TMS,isomer #9	C[Si](C)(C)N(CCO)CCN(C1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	4644.8	Standard polar	33892256
Ametantrone,5TMS,isomer #1	C[Si](C)(C)OCCN(CCNC1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	3920.5	Semi standard non polar	33892256
Ametantrone,5TMS,isomer #1	C[Si](C)(C)OCCN(CCNC1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	4074.4	Standard non polar	33892256
Ametantrone,5TMS,isomer #1	C[Si](C)(C)OCCN(CCNC1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	4402.6	Standard polar	33892256
Ametantrone,5TMS,isomer #2	C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	3720.9	Semi standard non polar	33892256
Ametantrone,5TMS,isomer #2	C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	3901.4	Standard non polar	33892256
Ametantrone,5TMS,isomer #2	C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C	4233.3	Standard polar	33892256
Ametantrone,5TMS,isomer #3	C[Si](C)(C)OCCN(CCN(C1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C)[Si](C)(C)C	3825.3	Semi standard non polar	33892256
Ametantrone,5TMS,isomer #3	C[Si](C)(C)OCCN(CCN(C1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C)[Si](C)(C)C	3998.1	Standard non polar	33892256
Ametantrone,5TMS,isomer #3	C[Si](C)(C)OCCN(CCN(C1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C)[Si](C)(C)C	4381.8	Standard polar	33892256
Ametantrone,6TMS,isomer #1	C[Si](C)(C)OCCN(CCN(C1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C)[Si](C)(C)C	3849.4	Semi standard non polar	33892256
Ametantrone,6TMS,isomer #1	C[Si](C)(C)OCCN(CCN(C1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C)[Si](C)(C)C	3906.3	Standard non polar	33892256
Ametantrone,6TMS,isomer #1	C[Si](C)(C)OCCN(CCN(C1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C)[Si](C)(C)C	4155.2	Standard polar	33892256
Ametantrone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCNCCNC1=CC=C(NCCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O	4476.6	Semi standard non polar	33892256
Ametantrone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCNCCNC1=CC=C(NCCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O	4713.0	Standard non polar	33892256
Ametantrone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCNCCNC1=CC=C(NCCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O	4874.4	Standard polar	33892256
Ametantrone,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CCO)CCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O	4592.2	Semi standard non polar	33892256
Ametantrone,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CCO)CCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O	4713.9	Standard non polar	33892256
Ametantrone,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CCO)CCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O	4967.8	Standard polar	33892256
Ametantrone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCNCCNC1=CC=C(N(CCNCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O	4267.3	Semi standard non polar	33892256
Ametantrone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCNCCNC1=CC=C(N(CCNCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O	4537.3	Standard non polar	33892256
Ametantrone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCNCCNC1=CC=C(N(CCNCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O	4727.6	Standard polar	33892256
Ametantrone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCN(CCN(C1=CC=C(NCCNCCO)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4477.1	Semi standard non polar	33892256
Ametantrone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCN(CCN(C1=CC=C(NCCNCCO)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4567.7	Standard non polar	33892256
Ametantrone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCN(CCN(C1=CC=C(NCCNCCO)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4859.0	Standard polar	33892256
Ametantrone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCN(CCNC1=CC=C(N(CCNCCO)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4469.5	Semi standard non polar	33892256
Ametantrone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCN(CCNC1=CC=C(N(CCNCCO)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4603.0	Standard non polar	33892256
Ametantrone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCN(CCNC1=CC=C(N(CCNCCO)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4863.9	Standard polar	33892256
Ametantrone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCCN(CCNC1=CC=C(NCCN(CCO)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4668.9	Semi standard non polar	33892256
Ametantrone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCCN(CCNC1=CC=C(NCCN(CCO)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4838.9	Standard non polar	33892256
Ametantrone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCCN(CCNC1=CC=C(NCCN(CCO)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4989.3	Standard polar	33892256
Ametantrone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4255.0	Semi standard non polar	33892256
Ametantrone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4416.8	Standard non polar	33892256
Ametantrone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4731.2	Standard polar	33892256
Ametantrone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C(NCCN(CCO)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4451.7	Semi standard non polar	33892256
Ametantrone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C(NCCN(CCO)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4641.5	Standard non polar	33892256
Ametantrone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C(NCCN(CCO)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4850.0	Standard polar	33892256
Ametantrone,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCCNCCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O	4441.9	Semi standard non polar	33892256
Ametantrone,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCCNCCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O	4598.4	Standard non polar	33892256
Ametantrone,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCCNCCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O	4856.8	Standard polar	33892256
Ametantrone,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CCO)CCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4420.3	Semi standard non polar	33892256
Ametantrone,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CCO)CCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4497.5	Standard non polar	33892256
Ametantrone,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CCO)CCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4854.5	Standard polar	33892256
Ametantrone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCN(CCNC1=CC=C(NCCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4778.1	Semi standard non polar	33892256
Ametantrone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCN(CCNC1=CC=C(NCCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4922.8	Standard non polar	33892256
Ametantrone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCN(CCNC1=CC=C(NCCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4740.9	Standard polar	33892256
Ametantrone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C(NCCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4572.0	Semi standard non polar	33892256
Ametantrone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C(NCCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4729.4	Standard non polar	33892256
Ametantrone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C(NCCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4611.4	Standard polar	33892256
Ametantrone,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCNCCNC1=CC=C(N(CCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O	4588.6	Semi standard non polar	33892256
Ametantrone,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCNCCNC1=CC=C(N(CCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O	4674.6	Standard non polar	33892256
Ametantrone,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCNCCNC1=CC=C(N(CCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O	4618.8	Standard polar	33892256
Ametantrone,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C(N(CCNCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4366.0	Semi standard non polar	33892256
Ametantrone,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C(N(CCNCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4543.9	Standard non polar	33892256
Ametantrone,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C(N(CCNCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4489.0	Standard polar	33892256
Ametantrone,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCCN(CCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4578.1	Semi standard non polar	33892256
Ametantrone,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCCN(CCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4552.1	Standard non polar	33892256
Ametantrone,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCCN(CCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4633.9	Standard polar	33892256
Ametantrone,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCCN(CCN(C1=CC=C(NCCN(CCO)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4736.0	Semi standard non polar	33892256
Ametantrone,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCCN(CCN(C1=CC=C(NCCN(CCO)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4785.3	Standard non polar	33892256
Ametantrone,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCCN(CCN(C1=CC=C(NCCN(CCO)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4735.9	Standard polar	33892256
Ametantrone,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCCN(CCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4727.3	Semi standard non polar	33892256
Ametantrone,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCCN(CCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4789.3	Standard non polar	33892256
Ametantrone,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCCN(CCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4736.9	Standard polar	33892256
Ametantrone,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C(N(CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4545.2	Semi standard non polar	33892256
Ametantrone,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C(N(CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4584.8	Standard non polar	33892256
Ametantrone,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C(N(CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4617.6	Standard polar	33892256
Ametantrone,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CCO)CCN(C1=CC=C(N(CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4696.6	Semi standard non polar	33892256
Ametantrone,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CCO)CCN(C1=CC=C(N(CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4644.8	Standard non polar	33892256
Ametantrone,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CCO)CCN(C1=CC=C(N(CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O)[Si](C)(C)C(C)(C)C	4740.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ametantrone GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-3009000000-a6893ab8fb8788f3ab47	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ametantrone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ametantrone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ametantrone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ametantrone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ametantrone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ametantrone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ametantrone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ametantrone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ametantrone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ametantrone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ametantrone GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ametantrone GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ametantrone GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ametantrone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ametantrone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ametantrone GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ametantrone GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ametantrone GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ametantrone GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ametantrone GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ametantrone GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ametantrone GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ametantrone GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ametantrone GC-MS (TBDMS_2_8) - 70eV, Positive	Not Available	2021-11-03	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 - Ametantrone 10V, Positive-QTOF	splash10-03di-0000900000-cdda4dd1bc89b5df9ca8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ametantrone 20V, Positive-QTOF	splash10-03di-0019600000-4d1d5d603740f130ab3e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ametantrone 40V, Positive-QTOF	splash10-000f-9075100000-45fe455c852f11532bca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ametantrone 10V, Negative-QTOF	splash10-03di-0000900000-6a535401471093752061	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ametantrone 20V, Negative-QTOF	splash10-03di-0019800000-fa40876b3b302f792c50	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ametantrone 40V, Negative-QTOF	splash10-07eu-1098000000-a183b04a669bb42c0f3b	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

2049

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Ametantrone (HMDB0249621)

MOL for HMDB0249621 (Ametantrone)

3D MOL for HMDB0249621 (Ametantrone)

3D SDF for HMDB0249621 (Ametantrone)

3D-SDF for HMDB0249621 (Ametantrone)

PDB for HMDB0249621 (Ametantrone)

3D PDB for HMDB0249621 (Ametantrone)

SMILES for HMDB0249621 (Ametantrone)

INCHI for HMDB0249621 (Ametantrone)

Structure for HMDB0249621 (Ametantrone)

3D Structure for HMDB0249621 (Ametantrone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra