Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:31:27 UTC

Update Date

2021-09-26 22:58:29 UTC

HMDB ID

HMDB0248278

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ambamustine

Description

Ambamustine belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review a small amount of articles have been published on Ambamustine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ambamustine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ambamustine 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

  Mrv1652309112103312D          

 41 42  0  0  0  0            999 V2000
    1.8030   -5.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -5.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669   -6.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587   -7.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782   -7.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308   -7.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -7.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196   -7.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917   -6.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226   -8.5606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4421   -8.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700   -7.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339   -9.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060   -9.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865   -9.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587  -10.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391  -10.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474  -10.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752   -9.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113  -11.5889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917  -11.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1639  -12.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556  -12.5352    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8030  -12.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226  -12.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143  -12.8191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7534   -9.0338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0812   -8.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5895   -7.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9008   -8.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0482   -7.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3760   -6.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1955   -6.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6873   -7.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3595   -7.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5399   -7.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5068   -7.0465    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3925   -8.8445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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
  6 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 37 40  1  0  0  0  0
 32 41  1  0  0  0  0
M  END

HMDB0248278
     RDKit          3D
Ambamustine
 80 81  0  0  0  0  0  0  0  0999 V2000
   -6.6304   -3.3439    3.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0084   -3.7994    2.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3221   -2.9715    1.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9491   -2.8558    1.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -3.5471    2.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2517   -1.9989    0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7781   -2.3638   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495   -1.5622   -1.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8675   -2.0578   -3.4372 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552   -3.7459   -3.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8344   -2.0188    0.7385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007   -0.8800    0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    0.2028    0.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5491   -0.8404    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039   -1.9807    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572   -1.7430    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514   -2.2398    1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -2.0290    1.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695   -1.3299    0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842   -0.8270   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787   -0.0734   -1.1742 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3454    0.0443   -2.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800   -0.5570   -3.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993    0.0146   -3.9920 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8115    0.4739   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1319   -0.1408   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2765    0.7953    0.4976 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4615   -1.0413   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365    0.4582    0.4350 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229    1.3154    1.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627    0.8898    2.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491    2.6687    1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451    3.3665    2.2159 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086    3.4146    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242    4.7763   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077    4.9784   -1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4888    6.2430   -1.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721    7.3019   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510    8.5486   -1.1844 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883    7.1447    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274    5.8565    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7960   -2.6117    3.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4953   -2.8509    4.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3703   -4.2224    4.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712   -4.8749    2.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0853   -3.5910    2.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5728   -0.9265    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6388   -3.4289   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8675   -2.1486   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532   -1.6961   -1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4331   -0.4900   -1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5690   -3.7460   -4.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3286   -4.1424   -4.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544   -4.3802   -2.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542   -2.9182    0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668   -0.9782    1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0683   -1.9259   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572   -2.9111    0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -2.7818    2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9110   -2.4070    2.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254   -1.1904    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798    1.1758   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634   -0.3037   -2.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408   -1.6947   -3.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4694   -0.3348   -4.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9609    1.5659   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867    0.6635    0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1904   -1.2079   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6479   -0.1024   -1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994   -0.6723   -1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726    0.8052   -0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107    2.4927    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825    4.0297    2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    2.6706    2.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024    2.8201   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104    3.4420    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560    4.1457   -1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193    6.3858   -2.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789    8.0251    0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186    5.7702    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 20 28  2  0
 14 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 28 16  1  0
 41 35  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
 10 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 28 70  1  0
 29 71  1  0
 32 72  1  0
 33 73  1  0
 33 74  1  0
 34 75  1  0
 34 76  1  0
 36 77  1  0
 37 78  1  0
 40 79  1  0
 41 80  1  0
M  END

  Mrv1652309112103312D          

 41 42  0  0  0  0            999 V2000
    1.8030   -5.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -5.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669   -6.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587   -7.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782   -7.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308   -7.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -7.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196   -7.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917   -6.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226   -8.5606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4421   -8.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700   -7.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339   -9.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060   -9.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865   -9.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587  -10.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391  -10.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474  -10.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752   -9.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113  -11.5889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917  -11.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1639  -12.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556  -12.5352    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8030  -12.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226  -12.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143  -12.8191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7534   -9.0338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0812   -8.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5895   -7.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9008   -8.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0482   -7.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3760   -6.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1955   -6.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6873   -7.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3595   -7.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5399   -7.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5068   -7.0465    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3925   -8.8445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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
  6 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 37 40  1  0  0  0  0
 32 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248278

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C(CCSC)NC(=O)C(CC1=CC(=CC=C1)N(CCCl)CCCl)NC(=O)C(N)CC1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H39Cl2FN4O4S/c1-3-40-29(39)25(11-16-41-2)34-28(38)26(35-27(37)24(33)18-20-7-9-22(32)10-8-20)19-21-5-4-6-23(17-21)36(14-12-30)15-13-31/h4-10,17,24-26H,3,11-16,18-19,33H2,1-2H3,(H,34,38)(H,35,37)

> <INCHI_KEY>
XPGDODOEEWLHOI-UHFFFAOYSA-N

> <FORMULA>
C29H39Cl2FN4O4S

> <MOLECULAR_WEIGHT>
629.61

> <EXACT_MASS>
628.2053105

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
65.46204714578268

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-{2-[2-amino-3-(4-fluorophenyl)propanamido]-3-{3-[bis(2-chloroethyl)amino]phenyl}propanamido}-4-(methylsulfanyl)butanoate

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
4.3947592979999985

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.8907688619969

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.846100138575284

> <JCHEM_PKA_STRONGEST_BASIC>
7.71393570082257

> <JCHEM_POLAR_SURFACE_AREA>
113.76

> <JCHEM_REFRACTIVITY>
164.26809999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-{2-[2-amino-3-(4-fluorophenyl)propanamido]-3-{3-[bis(2-chloroethyl)amino]phenyl}propanamido}-4-(methylsulfanyl)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248278
     RDKit          3D
Ambamustine
 80 81  0  0  0  0  0  0  0  0999 V2000
   -6.6304   -3.3439    3.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0084   -3.7994    2.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3221   -2.9715    1.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9491   -2.8558    1.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -3.5471    2.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2517   -1.9989    0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7781   -2.3638   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495   -1.5622   -1.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8675   -2.0578   -3.4372 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552   -3.7459   -3.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8344   -2.0188    0.7385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007   -0.8800    0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    0.2028    0.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5491   -0.8404    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039   -1.9807    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572   -1.7430    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514   -2.2398    1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -2.0290    1.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695   -1.3299    0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842   -0.8270   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787   -0.0734   -1.1742 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3454    0.0443   -2.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800   -0.5570   -3.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993    0.0146   -3.9920 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8115    0.4739   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1319   -0.1408   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2765    0.7953    0.4976 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4615   -1.0413   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365    0.4582    0.4350 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229    1.3154    1.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627    0.8898    2.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491    2.6687    1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451    3.3665    2.2159 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086    3.4146    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242    4.7763   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077    4.9784   -1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4888    6.2430   -1.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721    7.3019   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510    8.5486   -1.1844 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883    7.1447    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274    5.8565    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7960   -2.6117    3.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4953   -2.8509    4.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3703   -4.2224    4.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712   -4.8749    2.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0853   -3.5910    2.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5728   -0.9265    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6388   -3.4289   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8675   -2.1486   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532   -1.6961   -1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4331   -0.4900   -1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5690   -3.7460   -4.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3286   -4.1424   -4.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544   -4.3802   -2.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542   -2.9182    0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668   -0.9782    1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0683   -1.9259   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572   -2.9111    0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -2.7818    2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9110   -2.4070    2.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254   -1.1904    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798    1.1758   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634   -0.3037   -2.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408   -1.6947   -3.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4694   -0.3348   -4.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9609    1.5659   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867    0.6635    0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1904   -1.2079   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6479   -0.1024   -1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994   -0.6723   -1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726    0.8052   -0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107    2.4927    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825    4.0297    2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    2.6706    2.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024    2.8201   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104    3.4420    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560    4.1457   -1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193    6.3858   -2.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789    8.0251    0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186    5.7702    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 20 28  2  0
 14 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 28 16  1  0
 41 35  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
 10 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 28 70  1  0
 29 71  1  0
 32 72  1  0
 33 73  1  0
 33 74  1  0
 34 75  1  0
 34 76  1  0
 36 77  1  0
 37 78  1  0
 40 79  1  0
 41 80  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       3.366  -9.444   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.284 -10.680   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.672 -12.093   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.590 -13.330   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.119 -13.153   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.978 -14.743   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.448 -14.920   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.530 -13.683   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       0.000 -13.860   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0      -0.918 -12.623   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.895 -15.980   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       6.425 -15.803   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.037 -14.390   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.343 -17.040   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.731 -18.453   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.201 -18.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.590 -20.043   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.060 -20.219   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.142 -18.983   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.754 -17.570   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.284 -17.393   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.448 -21.633   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.918 -21.809   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.306 -23.222   0.000  0.00  0.00           C+0
HETATM   25 Cl   UNK     0      -1.224 -23.399   0.000  0.00  0.00          Cl+0
HETATM   26  C   UNK     0       3.366 -22.869   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.895 -22.693   0.000  0.00  0.00           C+0
HETATM   28 Cl   UNK     0       5.813 -23.929   0.000  0.00  0.00          Cl+0
HETATM   29  N   UNK     0       8.873 -16.863   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       9.485 -15.450   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.567 -14.213   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.015 -15.273   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.627 -13.860   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.157 -13.683   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.769 -12.270   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.298 -12.093   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.216 -13.330   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.604 -14.743   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.074 -14.920   0.000  0.00  0.00           C+0
HETATM   40  F   UNK     0      17.746 -13.153   0.000  0.00  0.00           F+0
HETATM   41  N   UNK     0      11.933 -16.510   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   29                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   18   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   22   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   14   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   37                                                            
CONECT   41   32                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

COMPND    HMDB0248278
HETATM    1  C1  UNL     1      -6.630  -3.344   3.993  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.008  -3.799   2.607  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.322  -2.971   1.672  1.00  0.00           O  
HETATM    4  C3  UNL     1      -4.949  -2.856   1.597  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.287  -3.547   2.442  1.00  0.00           O  
HETATM    6  C4  UNL     1      -4.252  -1.999   0.616  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.778  -2.364  -0.759  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.150  -1.562  -1.850  1.00  0.00           C  
HETATM    9  S1  UNL     1      -4.867  -2.058  -3.437  1.00  0.00           S  
HETATM   10  C7  UNL     1      -4.455  -3.746  -3.901  1.00  0.00           C  
HETATM   11  N1  UNL     1      -2.834  -2.019   0.739  1.00  0.00           N  
HETATM   12  C8  UNL     1      -2.001  -0.880   0.600  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.587   0.203   0.334  1.00  0.00           O  
HETATM   14  C9  UNL     1      -0.549  -0.840   0.733  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.204  -1.981   0.096  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.657  -1.743   0.366  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.151  -2.240   1.545  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.480  -2.029   1.817  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.270  -1.330   0.902  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.784  -0.827  -0.284  1.00  0.00           C  
HETATM   21  N2  UNL     1       4.679  -0.073  -1.174  1.00  0.00           N  
HETATM   22  C16 UNL     1       4.345   0.044  -2.536  1.00  0.00           C  
HETATM   23  C17 UNL     1       5.080  -0.557  -3.646  1.00  0.00           C  
HETATM   24 CL1  UNL     1       6.699   0.015  -3.992  1.00  0.00          CL  
HETATM   25  C18 UNL     1       5.811   0.474  -0.468  1.00  0.00           C  
HETATM   26  C19 UNL     1       7.132  -0.141  -0.586  1.00  0.00           C  
HETATM   27 CL2  UNL     1       8.276   0.795   0.498  1.00  0.00          CL  
HETATM   28  C20 UNL     1       2.461  -1.041  -0.546  1.00  0.00           C  
HETATM   29  N3  UNL     1      -0.036   0.458   0.435  1.00  0.00           N  
HETATM   30  C21 UNL     1       0.523   1.315   1.412  1.00  0.00           C  
HETATM   31  O4  UNL     1       0.563   0.890   2.602  1.00  0.00           O  
HETATM   32  C22 UNL     1       1.049   2.669   1.075  1.00  0.00           C  
HETATM   33  N4  UNL     1       1.545   3.367   2.216  1.00  0.00           N  
HETATM   34  C23 UNL     1       0.009   3.415   0.307  1.00  0.00           C  
HETATM   35  C24 UNL     1       0.424   4.776  -0.081  1.00  0.00           C  
HETATM   36  C25 UNL     1       1.108   4.978  -1.253  1.00  0.00           C  
HETATM   37  C26 UNL     1       1.489   6.243  -1.630  1.00  0.00           C  
HETATM   38  C27 UNL     1       1.172   7.302  -0.810  1.00  0.00           C  
HETATM   39  F1  UNL     1       1.551   8.549  -1.184  1.00  0.00           F  
HETATM   40  C28 UNL     1       0.488   7.145   0.374  1.00  0.00           C  
HETATM   41  C29 UNL     1       0.127   5.857   0.709  1.00  0.00           C  
HETATM   42  H1  UNL     1      -5.796  -2.612   3.956  1.00  0.00           H  
HETATM   43  H2  UNL     1      -7.495  -2.851   4.459  1.00  0.00           H  
HETATM   44  H3  UNL     1      -6.370  -4.222   4.629  1.00  0.00           H  
HETATM   45  H4  UNL     1      -6.771  -4.875   2.451  1.00  0.00           H  
HETATM   46  H5  UNL     1      -8.085  -3.591   2.455  1.00  0.00           H  
HETATM   47  H6  UNL     1      -4.573  -0.927   0.772  1.00  0.00           H  
HETATM   48  H7  UNL     1      -4.639  -3.429  -1.004  1.00  0.00           H  
HETATM   49  H8  UNL     1      -5.867  -2.149  -0.770  1.00  0.00           H  
HETATM   50  H9  UNL     1      -3.053  -1.696  -1.927  1.00  0.00           H  
HETATM   51  H10 UNL     1      -4.433  -0.490  -1.703  1.00  0.00           H  
HETATM   52  H11 UNL     1      -3.569  -3.746  -4.535  1.00  0.00           H  
HETATM   53  H12 UNL     1      -5.329  -4.142  -4.494  1.00  0.00           H  
HETATM   54  H13 UNL     1      -4.354  -4.380  -2.987  1.00  0.00           H  
HETATM   55  H14 UNL     1      -2.354  -2.918   0.947  1.00  0.00           H  
HETATM   56  H15 UNL     1      -0.367  -0.978   1.853  1.00  0.00           H  
HETATM   57  H16 UNL     1       0.068  -1.926  -1.001  1.00  0.00           H  
HETATM   58  H17 UNL     1      -0.157  -2.911   0.532  1.00  0.00           H  
HETATM   59  H18 UNL     1       1.511  -2.782   2.238  1.00  0.00           H  
HETATM   60  H19 UNL     1       3.911  -2.407   2.743  1.00  0.00           H  
HETATM   61  H20 UNL     1       5.325  -1.190   1.156  1.00  0.00           H  
HETATM   62  H21 UNL     1       4.280   1.176  -2.788  1.00  0.00           H  
HETATM   63  H22 UNL     1       3.263  -0.304  -2.670  1.00  0.00           H  
HETATM   64  H23 UNL     1       5.041  -1.695  -3.633  1.00  0.00           H  
HETATM   65  H24 UNL     1       4.469  -0.335  -4.592  1.00  0.00           H  
HETATM   66  H25 UNL     1       5.961   1.566  -0.860  1.00  0.00           H  
HETATM   67  H26 UNL     1       5.587   0.663   0.629  1.00  0.00           H  
HETATM   68  H27 UNL     1       7.190  -1.208  -0.254  1.00  0.00           H  
HETATM   69  H28 UNL     1       7.648  -0.102  -1.543  1.00  0.00           H  
HETATM   70  H29 UNL     1       1.999  -0.672  -1.441  1.00  0.00           H  
HETATM   71  H30 UNL     1      -0.073   0.805  -0.571  1.00  0.00           H  
HETATM   72  H31 UNL     1       1.911   2.493   0.383  1.00  0.00           H  
HETATM   73  H32 UNL     1       0.882   4.030   2.641  1.00  0.00           H  
HETATM   74  H33 UNL     1       1.842   2.671   2.943  1.00  0.00           H  
HETATM   75  H34 UNL     1      -0.302   2.820  -0.577  1.00  0.00           H  
HETATM   76  H35 UNL     1      -0.910   3.442   0.963  1.00  0.00           H  
HETATM   77  H36 UNL     1       1.356   4.146  -1.894  1.00  0.00           H  
HETATM   78  H37 UNL     1       2.019   6.386  -2.543  1.00  0.00           H  
HETATM   79  H38 UNL     1       0.279   8.025   0.958  1.00  0.00           H  
HETATM   80  H39 UNL     1      -0.419   5.770   1.657  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   45   46
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   11   47
CONECT    7    8   48   49
CONECT    8    9   50   51
CONECT    9   10
CONECT   10   52   53   54
CONECT   11   12   55
CONECT   12   13   13   14
CONECT   14   15   29   56
CONECT   15   16   57   58
CONECT   16   17   17   28
CONECT   17   18   59
CONECT   18   19   19   60
CONECT   19   20   61
CONECT   20   21   28   28
CONECT   21   22   25
CONECT   22   23   62   63
CONECT   23   24   64   65
CONECT   25   26   66   67
CONECT   26   27   68   69
CONECT   28   70
CONECT   29   30   71
CONECT   30   31   31   32
CONECT   32   33   34   72
CONECT   33   73   74
CONECT   34   35   75   76
CONECT   35   36   36   41
CONECT   36   37   77
CONECT   37   38   38   78
CONECT   38   39   40
CONECT   40   41   41   79
CONECT   41   80
END

HMDB0248278
     RDKit          3D
Ambamustine
 80 81  0  0  0  0  0  0  0  0999 V2000
   -6.6304   -3.3439    3.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0084   -3.7994    2.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3221   -2.9715    1.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9491   -2.8558    1.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -3.5471    2.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2517   -1.9989    0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7781   -2.3638   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495   -1.5622   -1.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8675   -2.0578   -3.4372 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552   -3.7459   -3.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8344   -2.0188    0.7385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007   -0.8800    0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    0.2028    0.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5491   -0.8404    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039   -1.9807    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572   -1.7430    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514   -2.2398    1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -2.0290    1.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695   -1.3299    0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842   -0.8270   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787   -0.0734   -1.1742 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3454    0.0443   -2.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800   -0.5570   -3.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993    0.0146   -3.9920 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8115    0.4739   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1319   -0.1408   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2765    0.7953    0.4976 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4615   -1.0413   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365    0.4582    0.4350 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229    1.3154    1.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627    0.8898    2.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491    2.6687    1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451    3.3665    2.2159 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086    3.4146    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242    4.7763   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077    4.9784   -1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4888    6.2430   -1.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721    7.3019   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510    8.5486   -1.1844 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883    7.1447    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274    5.8565    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7960   -2.6117    3.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4953   -2.8509    4.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3703   -4.2224    4.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712   -4.8749    2.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0853   -3.5910    2.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5728   -0.9265    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6388   -3.4289   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8675   -2.1486   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532   -1.6961   -1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4331   -0.4900   -1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5690   -3.7460   -4.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3286   -4.1424   -4.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544   -4.3802   -2.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542   -2.9182    0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668   -0.9782    1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0683   -1.9259   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572   -2.9111    0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -2.7818    2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9110   -2.4070    2.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254   -1.1904    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798    1.1758   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634   -0.3037   -2.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408   -1.6947   -3.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4694   -0.3348   -4.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9609    1.5659   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867    0.6635    0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1904   -1.2079   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6479   -0.1024   -1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994   -0.6723   -1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726    0.8052   -0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107    2.4927    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825    4.0297    2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    2.6706    2.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024    2.8201   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104    3.4420    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560    4.1457   -1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193    6.3858   -2.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789    8.0251    0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186    5.7702    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 20 28  2  0
 14 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 28 16  1  0
 41 35  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
 10 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 28 70  1  0
 29 71  1  0
 32 72  1  0
 33 73  1  0
 33 74  1  0
 34 75  1  0
 34 76  1  0
 36 77  1  0
 37 78  1  0
 40 79  1  0
 41 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₃₉Cl₂FN₄O₄S

Average Molecular Weight

629.61

Monoisotopic Molecular Weight

628.2053105

IUPAC Name

ethyl 2-{2-[2-amino-3-(4-fluorophenyl)propanamido]-3-{3-[bis(2-chloroethyl)amino]phenyl}propanamido}-4-(methylsulfanyl)butanoate

Traditional Name

ethyl 2-{2-[2-amino-3-(4-fluorophenyl)propanamido]-3-{3-[bis(2-chloroethyl)amino]phenyl}propanamido}-4-(methylsulfanyl)butanoate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C(CCSC)NC(=O)C(CC1=CC(=CC=C1)N(CCCl)CCCl)NC(=O)C(N)CC1=CC=C(F)C=C1

InChI Identifier

InChI=1S/C29H39Cl2FN4O4S/c1-3-40-29(39)25(11-16-41-2)34-28(38)26(35-27(37)24(33)18-20-7-9-22(32)10-8-20)19-21-5-4-6-23(17-21)36(14-12-30)15-13-31/h4-10,17,24-26H,3,11-16,18-19,33H2,1-2H3,(H,34,38)(H,35,37)

InChI Key

XPGDODOEEWLHOI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Phenylalanine or derivatives
Methionine or derivatives
Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Amphetamine or derivatives
Alpha-amino acid or derivatives
Dialkylarylamine
Nitrogen mustard
Aniline or substituted anilines
Tertiary aliphatic/aromatic amine
Aralkylamine
Fatty acid ester
Fluorobenzene
Halobenzene
Fatty acyl
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Fatty amide
Benzenoid
Secondary carboxylic acid amide
Amino acid or derivatives
Tertiary amine
Carboxamide group
Carboxylic acid ester
Thioether
Monocarboxylic acid or derivatives
Sulfenyl compound
Dialkylthioether
Organochloride
Organic oxide
Hydrocarbon derivative
Primary aliphatic amine
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Alkyl halide
Alkyl chloride
Organohalogen compound
Amine
Organofluoride
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	3.97	ALOGPS
logP	4.39	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	11.85	ChemAxon
pKa (Strongest Basic)	7.71	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.76 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	164.27 m³·mol⁻¹	ChemAxon
Polarizability	65.46 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	239.426	30932474
DeepCCS	[M-H]-	237.031	30932474
DeepCCS	[M-2H]-	269.915	30932474
DeepCCS	[M+Na]+	245.339	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ambamustine	CCOC(=O)C(CCSC)NC(=O)C(CC1=CC(=CC=C1)N(CCCl)CCCl)NC(=O)C(N)CC1=CC=C(F)C=C1	5559.3	Standard polar	33892256
Ambamustine	CCOC(=O)C(CCSC)NC(=O)C(CC1=CC(=CC=C1)N(CCCl)CCCl)NC(=O)C(N)CC1=CC=C(F)C=C1	3626.8	Standard non polar	33892256
Ambamustine	CCOC(=O)C(CCSC)NC(=O)C(CC1=CC(=CC=C1)N(CCCl)CCCl)NC(=O)C(N)CC1=CC=C(F)C=C1	4591.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ambamustine,1TMS,isomer #1	CCOC(=O)C(CCSC)NC(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)NC(=O)C(CC1=CC=C(F)C=C1)N[Si](C)(C)C	4551.5	Semi standard non polar	33892256
Ambamustine,1TMS,isomer #1	CCOC(=O)C(CCSC)NC(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)NC(=O)C(CC1=CC=C(F)C=C1)N[Si](C)(C)C	3951.3	Standard non polar	33892256
Ambamustine,1TMS,isomer #1	CCOC(=O)C(CCSC)NC(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)NC(=O)C(CC1=CC=C(F)C=C1)N[Si](C)(C)C	6056.6	Standard polar	33892256
Ambamustine,1TMS,isomer #2	CCOC(=O)C(CCSC)N(C(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)NC(=O)C(N)CC1=CC=C(F)C=C1)[Si](C)(C)C	4436.8	Semi standard non polar	33892256
Ambamustine,1TMS,isomer #2	CCOC(=O)C(CCSC)N(C(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)NC(=O)C(N)CC1=CC=C(F)C=C1)[Si](C)(C)C	3895.0	Standard non polar	33892256
Ambamustine,1TMS,isomer #2	CCOC(=O)C(CCSC)N(C(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)NC(=O)C(N)CC1=CC=C(F)C=C1)[Si](C)(C)C	6595.3	Standard polar	33892256
Ambamustine,1TMS,isomer #3	CCOC(=O)C(CCSC)NC(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)N(C(=O)C(N)CC1=CC=C(F)C=C1)[Si](C)(C)C	4417.6	Semi standard non polar	33892256
Ambamustine,1TMS,isomer #3	CCOC(=O)C(CCSC)NC(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)N(C(=O)C(N)CC1=CC=C(F)C=C1)[Si](C)(C)C	3898.2	Standard non polar	33892256
Ambamustine,1TMS,isomer #3	CCOC(=O)C(CCSC)NC(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)N(C(=O)C(N)CC1=CC=C(F)C=C1)[Si](C)(C)C	6433.6	Standard polar	33892256
Ambamustine,2TMS,isomer #1	CCOC(=O)C(CCSC)N(C(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)NC(=O)C(CC1=CC=C(F)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4434.0	Semi standard non polar	33892256
Ambamustine,2TMS,isomer #1	CCOC(=O)C(CCSC)N(C(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)NC(=O)C(CC1=CC=C(F)C=C1)N[Si](C)(C)C)[Si](C)(C)C	3940.2	Standard non polar	33892256
Ambamustine,2TMS,isomer #1	CCOC(=O)C(CCSC)N(C(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)NC(=O)C(CC1=CC=C(F)C=C1)N[Si](C)(C)C)[Si](C)(C)C	5639.1	Standard polar	33892256
Ambamustine,2TMS,isomer #2	CCOC(=O)C(CCSC)NC(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)N(C(=O)C(CC1=CC=C(F)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4425.3	Semi standard non polar	33892256
Ambamustine,2TMS,isomer #2	CCOC(=O)C(CCSC)NC(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)N(C(=O)C(CC1=CC=C(F)C=C1)N[Si](C)(C)C)[Si](C)(C)C	3956.6	Standard non polar	33892256
Ambamustine,2TMS,isomer #2	CCOC(=O)C(CCSC)NC(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)N(C(=O)C(CC1=CC=C(F)C=C1)N[Si](C)(C)C)[Si](C)(C)C	5619.9	Standard polar	33892256
Ambamustine,2TMS,isomer #3	CCOC(=O)C(CCSC)NC(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)NC(=O)C(CC1=CC=C(F)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4540.0	Semi standard non polar	33892256
Ambamustine,2TMS,isomer #3	CCOC(=O)C(CCSC)NC(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)NC(=O)C(CC1=CC=C(F)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4027.8	Standard non polar	33892256
Ambamustine,2TMS,isomer #3	CCOC(=O)C(CCSC)NC(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)NC(=O)C(CC1=CC=C(F)C=C1)N([Si](C)(C)C)[Si](C)(C)C	5706.9	Standard polar	33892256
Ambamustine,2TMS,isomer #4	CCOC(=O)C(CCSC)N(C(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)N(C(=O)C(N)CC1=CC=C(F)C=C1)[Si](C)(C)C)[Si](C)(C)C	4343.5	Semi standard non polar	33892256
Ambamustine,2TMS,isomer #4	CCOC(=O)C(CCSC)N(C(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)N(C(=O)C(N)CC1=CC=C(F)C=C1)[Si](C)(C)C)[Si](C)(C)C	3905.5	Standard non polar	33892256
Ambamustine,2TMS,isomer #4	CCOC(=O)C(CCSC)N(C(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)N(C(=O)C(N)CC1=CC=C(F)C=C1)[Si](C)(C)C)[Si](C)(C)C	6085.3	Standard polar	33892256
Ambamustine,3TMS,isomer #1	CCOC(=O)C(CCSC)N(C(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)N(C(=O)C(CC1=CC=C(F)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4360.1	Semi standard non polar	33892256
Ambamustine,3TMS,isomer #1	CCOC(=O)C(CCSC)N(C(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)N(C(=O)C(CC1=CC=C(F)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3970.0	Standard non polar	33892256
Ambamustine,3TMS,isomer #1	CCOC(=O)C(CCSC)N(C(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)N(C(=O)C(CC1=CC=C(F)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5260.8	Standard polar	33892256
Ambamustine,3TMS,isomer #2	CCOC(=O)C(CCSC)N(C(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)NC(=O)C(CC1=CC=C(F)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4479.5	Semi standard non polar	33892256
Ambamustine,3TMS,isomer #2	CCOC(=O)C(CCSC)N(C(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)NC(=O)C(CC1=CC=C(F)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4038.3	Standard non polar	33892256
Ambamustine,3TMS,isomer #2	CCOC(=O)C(CCSC)N(C(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)NC(=O)C(CC1=CC=C(F)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5329.2	Standard polar	33892256
Ambamustine,3TMS,isomer #3	CCOC(=O)C(CCSC)NC(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)N(C(=O)C(CC1=CC=C(F)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4502.3	Semi standard non polar	33892256
Ambamustine,3TMS,isomer #3	CCOC(=O)C(CCSC)NC(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)N(C(=O)C(CC1=CC=C(F)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4037.5	Standard non polar	33892256
Ambamustine,3TMS,isomer #3	CCOC(=O)C(CCSC)NC(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)N(C(=O)C(CC1=CC=C(F)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5322.8	Standard polar	33892256
Ambamustine,1TBDMS,isomer #1	CCOC(=O)C(CCSC)NC(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)NC(=O)C(CC1=CC=C(F)C=C1)N[Si](C)(C)C(C)(C)C	4711.7	Semi standard non polar	33892256
Ambamustine,1TBDMS,isomer #1	CCOC(=O)C(CCSC)NC(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)NC(=O)C(CC1=CC=C(F)C=C1)N[Si](C)(C)C(C)(C)C	4121.9	Standard non polar	33892256
Ambamustine,1TBDMS,isomer #1	CCOC(=O)C(CCSC)NC(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)NC(=O)C(CC1=CC=C(F)C=C1)N[Si](C)(C)C(C)(C)C	5987.1	Standard polar	33892256
Ambamustine,1TBDMS,isomer #2	CCOC(=O)C(CCSC)N(C(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)NC(=O)C(N)CC1=CC=C(F)C=C1)[Si](C)(C)C(C)(C)C	4646.1	Semi standard non polar	33892256
Ambamustine,1TBDMS,isomer #2	CCOC(=O)C(CCSC)N(C(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)NC(=O)C(N)CC1=CC=C(F)C=C1)[Si](C)(C)C(C)(C)C	4056.4	Standard non polar	33892256
Ambamustine,1TBDMS,isomer #2	CCOC(=O)C(CCSC)N(C(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)NC(=O)C(N)CC1=CC=C(F)C=C1)[Si](C)(C)C(C)(C)C	6478.0	Standard polar	33892256
Ambamustine,1TBDMS,isomer #3	CCOC(=O)C(CCSC)NC(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)N(C(=O)C(N)CC1=CC=C(F)C=C1)[Si](C)(C)C(C)(C)C	4645.8	Semi standard non polar	33892256
Ambamustine,1TBDMS,isomer #3	CCOC(=O)C(CCSC)NC(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)N(C(=O)C(N)CC1=CC=C(F)C=C1)[Si](C)(C)C(C)(C)C	4057.9	Standard non polar	33892256
Ambamustine,1TBDMS,isomer #3	CCOC(=O)C(CCSC)NC(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)N(C(=O)C(N)CC1=CC=C(F)C=C1)[Si](C)(C)C(C)(C)C	6338.9	Standard polar	33892256
Ambamustine,2TBDMS,isomer #1	CCOC(=O)C(CCSC)N(C(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)NC(=O)C(CC1=CC=C(F)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4782.1	Semi standard non polar	33892256
Ambamustine,2TBDMS,isomer #1	CCOC(=O)C(CCSC)N(C(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)NC(=O)C(CC1=CC=C(F)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4263.2	Standard non polar	33892256
Ambamustine,2TBDMS,isomer #1	CCOC(=O)C(CCSC)N(C(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)NC(=O)C(CC1=CC=C(F)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5598.0	Standard polar	33892256
Ambamustine,2TBDMS,isomer #2	CCOC(=O)C(CCSC)NC(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)N(C(=O)C(CC1=CC=C(F)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4795.3	Semi standard non polar	33892256
Ambamustine,2TBDMS,isomer #2	CCOC(=O)C(CCSC)NC(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)N(C(=O)C(CC1=CC=C(F)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4278.4	Standard non polar	33892256
Ambamustine,2TBDMS,isomer #2	CCOC(=O)C(CCSC)NC(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)N(C(=O)C(CC1=CC=C(F)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5584.6	Standard polar	33892256
Ambamustine,2TBDMS,isomer #3	CCOC(=O)C(CCSC)NC(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)NC(=O)C(CC1=CC=C(F)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4942.8	Semi standard non polar	33892256
Ambamustine,2TBDMS,isomer #3	CCOC(=O)C(CCSC)NC(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)NC(=O)C(CC1=CC=C(F)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4312.0	Standard non polar	33892256
Ambamustine,2TBDMS,isomer #3	CCOC(=O)C(CCSC)NC(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)NC(=O)C(CC1=CC=C(F)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5616.2	Standard polar	33892256
Ambamustine,2TBDMS,isomer #4	CCOC(=O)C(CCSC)N(C(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)N(C(=O)C(N)CC1=CC=C(F)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4761.4	Semi standard non polar	33892256
Ambamustine,2TBDMS,isomer #4	CCOC(=O)C(CCSC)N(C(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)N(C(=O)C(N)CC1=CC=C(F)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4218.2	Standard non polar	33892256
Ambamustine,2TBDMS,isomer #4	CCOC(=O)C(CCSC)N(C(=O)C(CC1=CC=CC(N(CCCl)CCCl)=C1)N(C(=O)C(N)CC1=CC=C(F)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5986.5	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ambamustine 10V, Positive-QTOF	splash10-004i-0100149000-9d43f29c67654f76fb28	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ambamustine 20V, Positive-QTOF	splash10-00du-0300190000-4a62bf1774dfda55a803	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ambamustine 40V, Positive-QTOF	splash10-03dr-3900010000-8f3468138d667355b7b2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ambamustine 10V, Negative-QTOF	splash10-003r-9000028000-132cdd20b09a56966b75	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ambamustine 20V, Negative-QTOF	splash10-001i-9000000000-6ad1da1ebb1c54bff71d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ambamustine 40V, Negative-QTOF	splash10-001i-9000000000-abe252ba5e6b511e6fbb	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

8614829

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10439408

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 Ambamustine (HMDB0248278)

MOL for HMDB0248278 (Ambamustine)

3D MOL for HMDB0248278 (Ambamustine)

3D SDF for HMDB0248278 (Ambamustine)

3D-SDF for HMDB0248278 (Ambamustine)

PDB for HMDB0248278 (Ambamustine)

3D PDB for HMDB0248278 (Ambamustine)

SMILES for HMDB0248278 (Ambamustine)

INCHI for HMDB0248278 (Ambamustine)

Structure for HMDB0248278 (Ambamustine)

3D Structure for HMDB0248278 (Ambamustine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra