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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:50:14 UTC

Update Date

2021-09-26 22:58:48 UTC

HMDB ID

HMDB0248488

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Antimycin A

Description

Antimycin A belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. Based on a literature review very few articles have been published on Antimycin A. This compound has been identified in human blood as reported by (PMID: 31557052 ). Antimycin a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Antimycin A 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


  Mrv1533004171521162D          

 39 40  0  0  0  0            999 V2000
    1.8783   -2.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5928   -2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073   -2.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362   -2.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4507   -2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4507   -3.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2259   -3.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7562   -3.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4741   -2.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6616   -2.3321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0044   -1.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7222   -1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9097   -0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2525   -0.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384   -4.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4509   -4.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -5.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8632   -5.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1454   -6.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0382   -5.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7560   -6.7150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436   -6.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133   -6.2263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614   -7.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -8.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9095   -9.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971   -9.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -8.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543   -8.6953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240   -8.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115   -8.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489   -7.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186   -7.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4062   -5.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917   -5.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629   -4.5970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6754   -3.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451   -3.2506    0.0000 O   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 29 33  2  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
  7 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END

HMDB0248488
     RDKit          3D
Antimycin A
 79 80  0  0  0  0  0  0  0  0999 V2000
   -3.6910    2.7516    2.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122    2.9535    1.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188    3.7562    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5905    3.1093   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0765    1.7443   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530    1.1427   -1.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015    0.9314   -0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383    0.3341   -1.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968    0.1580   -3.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093    0.0538   -1.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495    0.9045   -1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    2.3554   -1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    0.5056    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.4974    0.1334 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552   -0.4598   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320   -1.3222   -1.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7826   -0.5725   -0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048   -1.6004   -1.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6378   -1.7245   -1.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5060   -0.8405   -1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0594    0.1870   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9130    1.0993    0.4144 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3019    1.0777    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9966    0.2880   -0.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6601    0.3121   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    1.3288    0.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -0.8161    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266   -1.7213    1.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047   -1.0573    0.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475   -0.1156    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132   -0.4485    2.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878   -0.0944    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295   -1.3281   -0.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2796   -2.0865   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1793   -1.6165    0.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4592   -3.4007   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8319   -3.9415   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9973   -4.1413    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1101   -5.2425   -1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750    3.7634    3.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    2.2257    2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283    2.2093    3.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3411    1.9537    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6363    3.5705    2.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028    4.7295    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5800    3.8734    0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    3.0222    0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568    3.7668   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3366    1.0908    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9961    1.9286   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4581    0.1608   -1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9209    1.7442   -2.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2925    1.8740   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496    0.7713   -1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240    2.6760   -1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701    2.9247   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155    2.6792   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135    1.2292    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1699    1.2391    0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5818   -2.2599   -1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0458   -2.5103   -2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5710   -0.9965   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4748    1.8639    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8784    1.8491    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6177    2.0422    1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425    0.9164    1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514   -0.7692    3.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -1.2499    2.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951    0.4307    2.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6944    0.2946    0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637   -4.1192   -0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686   -3.2848   -2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5884   -3.1908   -0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7125   -3.3795    1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4527   -5.1498    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238   -4.0862    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9448   -5.1423   -2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4407   -6.0130   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2068   -5.6386   -1.8010 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 21 25  2  0
 25 26  1  0
 13 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 32  7  1  0
 25 17  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 14 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 22 63  1  0
 23 64  1  0
 26 65  1  0
 30 66  1  0
 31 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 36 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 38 75  1  0
 38 76  1  0
 39 77  1  0
 39 78  1  0
 39 79  1  0
M  END


  Mrv1533004171521162D          

 39 40  0  0  0  0            999 V2000
    1.8783   -2.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5928   -2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073   -2.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362   -2.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4507   -2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4507   -3.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2259   -3.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7562   -3.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4741   -2.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6616   -2.3321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0044   -1.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7222   -1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9097   -0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2525   -0.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384   -4.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4509   -4.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -5.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8632   -5.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1454   -6.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0382   -5.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7560   -6.7150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436   -6.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133   -6.2263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614   -7.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -8.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9095   -9.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971   -9.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -8.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543   -8.6953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240   -8.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115   -8.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489   -7.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186   -7.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4062   -5.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917   -5.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629   -4.5970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6754   -3.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451   -3.2506    0.0000 O   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 29 33  2  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
  7 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248488

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC1C(OC(=O)CC(C)C)C(C)OC(=O)C(NC(=O)C2=CC=CC(NC=O)=C2O)C(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)

> <INCHI_KEY>
UIFFUZWRFRDZJC-UHFFFAOYSA-N

> <FORMULA>
C28H40N2O9

> <MOLECULAR_WEIGHT>
548.633

> <EXACT_MASS>
548.273380876

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
58.346571853385385

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3-formamido-2-hydroxybenzamido)-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 3-methylbutanoate

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
4.950101052333333

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.422264782292086

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.510311860761116

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8657019391520073

> <JCHEM_POLAR_SURFACE_AREA>
157.32999999999996

> <JCHEM_REFRACTIVITY>
141.87720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
antimycin A

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248488
     RDKit          3D
Antimycin A
 79 80  0  0  0  0  0  0  0  0999 V2000
   -3.6910    2.7516    2.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122    2.9535    1.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188    3.7562    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5905    3.1093   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0765    1.7443   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530    1.1427   -1.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015    0.9314   -0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383    0.3341   -1.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968    0.1580   -3.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093    0.0538   -1.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495    0.9045   -1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    2.3554   -1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    0.5056    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.4974    0.1334 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552   -0.4598   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320   -1.3222   -1.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7826   -0.5725   -0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048   -1.6004   -1.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6378   -1.7245   -1.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5060   -0.8405   -1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0594    0.1870   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9130    1.0993    0.4144 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3019    1.0777    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9966    0.2880   -0.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6601    0.3121   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    1.3288    0.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -0.8161    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266   -1.7213    1.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047   -1.0573    0.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475   -0.1156    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132   -0.4485    2.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878   -0.0944    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295   -1.3281   -0.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2796   -2.0865   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1793   -1.6165    0.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4592   -3.4007   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8319   -3.9415   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9973   -4.1413    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1101   -5.2425   -1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750    3.7634    3.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    2.2257    2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283    2.2093    3.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3411    1.9537    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6363    3.5705    2.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028    4.7295    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5800    3.8734    0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    3.0222    0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568    3.7668   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3366    1.0908    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9961    1.9286   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4581    0.1608   -1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9209    1.7442   -2.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2925    1.8740   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496    0.7713   -1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240    2.6760   -1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701    2.9247   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155    2.6792   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135    1.2292    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1699    1.2391    0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5818   -2.2599   -1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0458   -2.5103   -2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5710   -0.9965   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4748    1.8639    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8784    1.8491    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6177    2.0422    1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425    0.9164    1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514   -0.7692    3.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -1.2499    2.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951    0.4307    2.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6944    0.2946    0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637   -4.1192   -0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686   -3.2848   -2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5884   -3.1908   -0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7125   -3.3795    1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4527   -5.1498    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238   -4.0862    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9448   -5.1423   -2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4407   -6.0130   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2068   -5.6386   -1.8010 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 21 25  2  0
 25 26  1  0
 13 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 32  7  1  0
 25 17  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 14 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 22 63  1  0
 23 64  1  0
 26 65  1  0
 30 66  1  0
 31 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 36 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 38 75  1  0
 38 76  1  0
 39 77  1  0
 39 78  1  0
 39 79  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       3.506  -4.411   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.840  -5.181   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.174  -4.411   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.507  -5.181   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.841  -4.411   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.175  -5.181   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.175  -6.721   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.622  -7.247   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.612  -6.068   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.085  -4.621   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.568  -4.353   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.075  -3.441   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.548  -1.994   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.031  -1.726   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.538  -0.814   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.392  -8.581   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.908  -8.314   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.124 -10.098   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.945 -11.088   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.471 -12.535   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.405 -11.088   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       8.878 -12.535   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       7.361 -12.802   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.371 -11.622   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.835 -14.249   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.824 -15.429   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.298 -16.876   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.781 -17.144   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.791 -15.964   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       3.275 -16.231   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       2.285 -15.052   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.768 -15.319   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.318 -14.517   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.328 -13.337   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.225 -10.098   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.891 -10.868   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.957  -8.581   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.727  -7.247   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.738  -6.068   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   38                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    8   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   35                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   29   25   34                                                  
CONECT   34   33                                                            
CONECT   35   21   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37    7   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   80    0
END

COMPND    HMDB0248488
HETATM    1  C1  UNL     1      -3.691   2.752   2.793  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.912   2.954   1.930  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.619   3.756   0.693  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.591   3.109  -0.200  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.076   1.744  -0.663  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.053   1.143  -1.549  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.701   0.931  -0.928  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.738   0.334  -1.937  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.197   0.158  -3.092  1.00  0.00           O  
HETATM   10  O2  UNL     1       0.509   0.054  -1.490  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.549   0.904  -1.089  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.215   2.355  -1.072  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.186   0.506   0.199  1.00  0.00           C  
HETATM   14  N1  UNL     1       3.660   0.497   0.133  1.00  0.00           N  
HETATM   15  C12 UNL     1       4.355  -0.460  -0.598  1.00  0.00           C  
HETATM   16  O3  UNL     1       3.632  -1.322  -1.211  1.00  0.00           O  
HETATM   17  C13 UNL     1       5.783  -0.572  -0.729  1.00  0.00           C  
HETATM   18  C14 UNL     1       6.305  -1.600  -1.518  1.00  0.00           C  
HETATM   19  C15 UNL     1       7.638  -1.724  -1.659  1.00  0.00           C  
HETATM   20  C16 UNL     1       8.506  -0.840  -1.029  1.00  0.00           C  
HETATM   21  C17 UNL     1       8.059   0.187  -0.243  1.00  0.00           C  
HETATM   22  N2  UNL     1       8.913   1.099   0.414  1.00  0.00           N  
HETATM   23  C18 UNL     1      10.302   1.078   0.341  1.00  0.00           C  
HETATM   24  O4  UNL     1      10.997   0.288  -0.287  1.00  0.00           O  
HETATM   25  C19 UNL     1       6.660   0.312  -0.098  1.00  0.00           C  
HETATM   26  O5  UNL     1       6.213   1.329   0.680  1.00  0.00           O  
HETATM   27  C20 UNL     1       1.667  -0.816   0.644  1.00  0.00           C  
HETATM   28  O6  UNL     1       2.427  -1.721   1.048  1.00  0.00           O  
HETATM   29  O7  UNL     1       0.305  -1.057   0.614  1.00  0.00           O  
HETATM   30  C21 UNL     1      -0.648  -0.116   1.081  1.00  0.00           C  
HETATM   31  C22 UNL     1      -1.013  -0.448   2.512  1.00  0.00           C  
HETATM   32  C23 UNL     1      -1.888  -0.094   0.202  1.00  0.00           C  
HETATM   33  O8  UNL     1      -2.129  -1.328  -0.401  1.00  0.00           O  
HETATM   34  C24 UNL     1      -3.280  -2.087  -0.254  1.00  0.00           C  
HETATM   35  O9  UNL     1      -4.179  -1.616   0.487  1.00  0.00           O  
HETATM   36  C25 UNL     1      -3.459  -3.401  -0.936  1.00  0.00           C  
HETATM   37  C26 UNL     1      -4.832  -3.942  -0.568  1.00  0.00           C  
HETATM   38  C27 UNL     1      -4.997  -4.141   0.909  1.00  0.00           C  
HETATM   39  C28 UNL     1      -5.110  -5.242  -1.280  1.00  0.00           C  
HETATM   40  H1  UNL     1      -3.275   3.763   3.059  1.00  0.00           H  
HETATM   41  H2  UNL     1      -2.899   2.226   2.240  1.00  0.00           H  
HETATM   42  H3  UNL     1      -4.028   2.209   3.708  1.00  0.00           H  
HETATM   43  H4  UNL     1      -5.341   1.954   1.709  1.00  0.00           H  
HETATM   44  H5  UNL     1      -5.636   3.571   2.534  1.00  0.00           H  
HETATM   45  H6  UNL     1      -4.203   4.730   1.017  1.00  0.00           H  
HETATM   46  H7  UNL     1      -5.580   3.873   0.144  1.00  0.00           H  
HETATM   47  H8  UNL     1      -2.665   3.022   0.382  1.00  0.00           H  
HETATM   48  H9  UNL     1      -3.457   3.767  -1.075  1.00  0.00           H  
HETATM   49  H10 UNL     1      -4.337   1.091   0.161  1.00  0.00           H  
HETATM   50  H11 UNL     1      -4.996   1.929  -1.293  1.00  0.00           H  
HETATM   51  H12 UNL     1      -3.458   0.161  -1.951  1.00  0.00           H  
HETATM   52  H13 UNL     1      -2.921   1.744  -2.502  1.00  0.00           H  
HETATM   53  H14 UNL     1      -1.292   1.874  -0.528  1.00  0.00           H  
HETATM   54  H15 UNL     1       2.350   0.771  -1.881  1.00  0.00           H  
HETATM   55  H16 UNL     1       0.524   2.676  -1.870  1.00  0.00           H  
HETATM   56  H17 UNL     1       2.170   2.925  -1.276  1.00  0.00           H  
HETATM   57  H18 UNL     1       0.915   2.679  -0.056  1.00  0.00           H  
HETATM   58  H19 UNL     1       1.914   1.229   0.988  1.00  0.00           H  
HETATM   59  H20 UNL     1       4.170   1.239   0.656  1.00  0.00           H  
HETATM   60  H21 UNL     1       5.582  -2.260  -1.985  1.00  0.00           H  
HETATM   61  H22 UNL     1       8.046  -2.510  -2.262  1.00  0.00           H  
HETATM   62  H23 UNL     1       9.571  -0.996  -1.184  1.00  0.00           H  
HETATM   63  H24 UNL     1       8.475   1.864   1.013  1.00  0.00           H  
HETATM   64  H25 UNL     1      10.878   1.849   0.904  1.00  0.00           H  
HETATM   65  H26 UNL     1       6.618   2.042   1.198  1.00  0.00           H  
HETATM   66  H27 UNL     1      -0.242   0.916   1.079  1.00  0.00           H  
HETATM   67  H28 UNL     1      -0.151  -0.769   3.106  1.00  0.00           H  
HETATM   68  H29 UNL     1      -1.805  -1.250   2.523  1.00  0.00           H  
HETATM   69  H30 UNL     1      -1.495   0.431   2.991  1.00  0.00           H  
HETATM   70  H31 UNL     1      -2.694   0.295   0.842  1.00  0.00           H  
HETATM   71  H32 UNL     1      -2.664  -4.119  -0.708  1.00  0.00           H  
HETATM   72  H33 UNL     1      -3.469  -3.285  -2.052  1.00  0.00           H  
HETATM   73  H34 UNL     1      -5.588  -3.191  -0.937  1.00  0.00           H  
HETATM   74  H35 UNL     1      -5.712  -3.379   1.313  1.00  0.00           H  
HETATM   75  H36 UNL     1      -5.453  -5.150   1.111  1.00  0.00           H  
HETATM   76  H37 UNL     1      -4.024  -4.086   1.395  1.00  0.00           H  
HETATM   77  H38 UNL     1      -5.945  -5.142  -2.010  1.00  0.00           H  
HETATM   78  H39 UNL     1      -5.441  -6.013  -0.554  1.00  0.00           H  
HETATM   79  H40 UNL     1      -4.207  -5.639  -1.801  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3   43   44
CONECT    3    4   45   46
CONECT    4    5   47   48
CONECT    5    6   49   50
CONECT    6    7   51   52
CONECT    7    8   32   53
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   13   54
CONECT   12   55   56   57
CONECT   13   14   27   58
CONECT   14   15   59
CONECT   15   16   16   17
CONECT   17   18   18   25
CONECT   18   19   60
CONECT   19   20   20   61
CONECT   20   21   62
CONECT   21   22   25   25
CONECT   22   23   63
CONECT   23   24   24   64
CONECT   25   26
CONECT   26   65
CONECT   27   28   28   29
CONECT   29   30
CONECT   30   31   32   66
CONECT   31   67   68   69
CONECT   32   33   70
CONECT   33   34
CONECT   34   35   35   36
CONECT   36   37   71   72
CONECT   37   38   39   73
CONECT   38   74   75   76
CONECT   39   77   78   79
END

HMDB0248488
     RDKit          3D
Antimycin A
 79 80  0  0  0  0  0  0  0  0999 V2000
   -3.6910    2.7516    2.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122    2.9535    1.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188    3.7562    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5905    3.1093   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0765    1.7443   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530    1.1427   -1.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015    0.9314   -0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383    0.3341   -1.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968    0.1580   -3.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093    0.0538   -1.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495    0.9045   -1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    2.3554   -1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    0.5056    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.4974    0.1334 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552   -0.4598   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320   -1.3222   -1.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7826   -0.5725   -0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048   -1.6004   -1.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6378   -1.7245   -1.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5060   -0.8405   -1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0594    0.1870   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9130    1.0993    0.4144 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3019    1.0777    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9966    0.2880   -0.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6601    0.3121   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    1.3288    0.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -0.8161    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266   -1.7213    1.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047   -1.0573    0.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475   -0.1156    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132   -0.4485    2.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878   -0.0944    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295   -1.3281   -0.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2796   -2.0865   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1793   -1.6165    0.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4592   -3.4007   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8319   -3.9415   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9973   -4.1413    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1101   -5.2425   -1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750    3.7634    3.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    2.2257    2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283    2.2093    3.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3411    1.9537    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6363    3.5705    2.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028    4.7295    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5800    3.8734    0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    3.0222    0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568    3.7668   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3366    1.0908    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9961    1.9286   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4581    0.1608   -1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9209    1.7442   -2.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2925    1.8740   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496    0.7713   -1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240    2.6760   -1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701    2.9247   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155    2.6792   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135    1.2292    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1699    1.2391    0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5818   -2.2599   -1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0458   -2.5103   -2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5710   -0.9965   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4748    1.8639    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8784    1.8491    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6177    2.0422    1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425    0.9164    1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514   -0.7692    3.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -1.2499    2.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951    0.4307    2.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6944    0.2946    0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637   -4.1192   -0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686   -3.2848   -2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5884   -3.1908   -0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7125   -3.3795    1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4527   -5.1498    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238   -4.0862    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9448   -5.1423   -2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4407   -6.0130   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2068   -5.6386   -1.8010 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 21 25  2  0
 25 26  1  0
 13 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 32  7  1  0
 25 17  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 14 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 22 63  1  0
 23 64  1  0
 26 65  1  0
 30 66  1  0
 31 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 36 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 38 75  1  0
 38 76  1  0
 39 77  1  0
 39 78  1  0
 39 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-{7-hexyl-4,9-dimethyl-8-[(3-methylbutanoyl)oxy]-2,6-dioxo-1,5-dioxonan-3-yl}-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidate	HMDB
Antimycin a	MeSH

Chemical Formula

C₂₈H₄₀N₂O₉

Average Molecular Weight

548.633

Monoisotopic Molecular Weight

548.273380876

IUPAC Name

3-(3-formamido-2-hydroxybenzamido)-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 3-methylbutanoate

Traditional Name

antimycin A

CAS Registry Number

Not Available

SMILES

CCCCCCC1C(OC(=O)CC(C)C)C(C)OC(=O)C(NC(=O)C2=CC=CC(NC=O)=C2O)C(C)OC1=O

InChI Identifier

InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)

InChI Key

UIFFUZWRFRDZJC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylaminobenzoic acid and derivatives

Alternative Parents

Substituents

Alpha-amino acid ester
Acylaminobenzoic acid or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Salicylamide
Salicylic acid or derivatives
Benzamide
Anilide
Tricarboxylic acid or derivatives
Benzoyl
N-arylamide
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
Phenol
Fatty acyl
Vinylogous acid
Carboxamide group
Carboxylic acid ester
Lactone
Secondary carboxylic acid amide
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a small molecule (CPD-5744 )

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	3.42	ALOGPS
logP	4.95	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.51	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	157.33 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	141.88 m³·mol⁻¹	ChemAxon
Polarizability	58.35 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]+	234.431	30932474
DeepCCS	[M-H]-	232.035	30932474
DeepCCS	[M-2H]-	264.918	30932474
DeepCCS	[M+Na]+	240.343	30932474
AllCCS	[M+H]+	231.0	32859911
AllCCS	[M+H-H2O]+	229.6	32859911
AllCCS	[M+NH4]+	232.2	32859911
AllCCS	[M+Na]+	232.6	32859911
AllCCS	[M-H]-	220.6	32859911
AllCCS	[M+Na-2H]-	223.2	32859911
AllCCS	[M+HCOO]-	226.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	20.6747 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.38 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3862.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	308.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	211.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	201.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	848.4 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	1064.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	89.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1676.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	754.7 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	2320.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	525.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	577.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	273.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	91.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	20.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Antimycin A	CCCCCCC1C(OC(=O)CC(C)C)C(C)OC(=O)C(NC(=O)C2=CC=CC(NC=O)=C2O)C(C)OC1=O	4925.5	Standard polar	33892256
Antimycin A	CCCCCCC1C(OC(=O)CC(C)C)C(C)OC(=O)C(NC(=O)C2=CC=CC(NC=O)=C2O)C(C)OC1=O	3543.0	Standard non polar	33892256
Antimycin A	CCCCCCC1C(OC(=O)CC(C)C)C(C)OC(=O)C(NC(=O)C2=CC=CC(NC=O)=C2O)C(C)OC1=O	4200.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Antimycin A,2TMS,isomer #1	CCCCCCC1C(=O)OC(C)C(N(C(=O)C2=CC=CC(NC=O)=C2O[Si](C)(C)C)[Si](C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C	4018.0	Semi standard non polar	33892256
Antimycin A,2TMS,isomer #1	CCCCCCC1C(=O)OC(C)C(N(C(=O)C2=CC=CC(NC=O)=C2O[Si](C)(C)C)[Si](C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C	3793.0	Standard non polar	33892256
Antimycin A,2TMS,isomer #1	CCCCCCC1C(=O)OC(C)C(N(C(=O)C2=CC=CC(NC=O)=C2O[Si](C)(C)C)[Si](C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C	5067.5	Standard polar	33892256
Antimycin A,2TMS,isomer #2	CCCCCCC1C(=O)OC(C)C(NC(=O)C2=CC=CC(N(C=O)[Si](C)(C)C)=C2O[Si](C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C	3993.2	Semi standard non polar	33892256
Antimycin A,2TMS,isomer #2	CCCCCCC1C(=O)OC(C)C(NC(=O)C2=CC=CC(N(C=O)[Si](C)(C)C)=C2O[Si](C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C	3812.4	Standard non polar	33892256
Antimycin A,2TMS,isomer #2	CCCCCCC1C(=O)OC(C)C(NC(=O)C2=CC=CC(N(C=O)[Si](C)(C)C)=C2O[Si](C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C	5012.9	Standard polar	33892256
Antimycin A,2TMS,isomer #3	CCCCCCC1C(=O)OC(C)C(N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C)=C2O)[Si](C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C	3810.2	Semi standard non polar	33892256
Antimycin A,2TMS,isomer #3	CCCCCCC1C(=O)OC(C)C(N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C)=C2O)[Si](C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C	3799.2	Standard non polar	33892256
Antimycin A,2TMS,isomer #3	CCCCCCC1C(=O)OC(C)C(N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C)=C2O)[Si](C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C	4899.0	Standard polar	33892256
Antimycin A,3TMS,isomer #1	CCCCCCC1C(=O)OC(C)C(N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C)=C2O[Si](C)(C)C)[Si](C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C	3874.4	Semi standard non polar	33892256
Antimycin A,3TMS,isomer #1	CCCCCCC1C(=O)OC(C)C(N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C)=C2O[Si](C)(C)C)[Si](C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C	3840.8	Standard non polar	33892256
Antimycin A,3TMS,isomer #1	CCCCCCC1C(=O)OC(C)C(N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C)=C2O[Si](C)(C)C)[Si](C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C	4653.5	Standard polar	33892256
Antimycin A,2TBDMS,isomer #1	CCCCCCC1C(=O)OC(C)C(N(C(=O)C2=CC=CC(NC=O)=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C	4416.8	Semi standard non polar	33892256
Antimycin A,2TBDMS,isomer #1	CCCCCCC1C(=O)OC(C)C(N(C(=O)C2=CC=CC(NC=O)=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C	4147.9	Standard non polar	33892256
Antimycin A,2TBDMS,isomer #1	CCCCCCC1C(=O)OC(C)C(N(C(=O)C2=CC=CC(NC=O)=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C	5081.2	Standard polar	33892256
Antimycin A,2TBDMS,isomer #2	CCCCCCC1C(=O)OC(C)C(NC(=O)C2=CC=CC(N(C=O)[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C	4335.0	Semi standard non polar	33892256
Antimycin A,2TBDMS,isomer #2	CCCCCCC1C(=O)OC(C)C(NC(=O)C2=CC=CC(N(C=O)[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C	4143.7	Standard non polar	33892256
Antimycin A,2TBDMS,isomer #2	CCCCCCC1C(=O)OC(C)C(NC(=O)C2=CC=CC(N(C=O)[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C	5077.3	Standard polar	33892256
Antimycin A,2TBDMS,isomer #3	CCCCCCC1C(=O)OC(C)C(N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C(C)(C)C)=C2O)[Si](C)(C)C(C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C	4232.9	Semi standard non polar	33892256
Antimycin A,2TBDMS,isomer #3	CCCCCCC1C(=O)OC(C)C(N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C(C)(C)C)=C2O)[Si](C)(C)C(C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C	4132.0	Standard non polar	33892256
Antimycin A,2TBDMS,isomer #3	CCCCCCC1C(=O)OC(C)C(N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C(C)(C)C)=C2O)[Si](C)(C)C(C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C	4959.2	Standard polar	33892256
Antimycin A,3TBDMS,isomer #1	CCCCCCC1C(=O)OC(C)C(N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C	4409.9	Semi standard non polar	33892256
Antimycin A,3TBDMS,isomer #1	CCCCCCC1C(=O)OC(C)C(N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C	4320.2	Standard non polar	33892256
Antimycin A,3TBDMS,isomer #1	CCCCCCC1C(=O)OC(C)C(N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)OC(C)C1OC(=O)CC(C)C	4761.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Antimycin A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antimycin A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antimycin A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antimycin A GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antimycin A GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antimycin A GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Antimycin A 40V, Negative-QTOF	splash10-0006-0900000000-be0a5df9a6a3d546a225	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Antimycin A 20V, Negative-QTOF	splash10-0hft-0490100000-da702b1608e13566ff01	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Antimycin A 10V, Negative-QTOF	splash10-0002-0190180000-5545b4f97aa516fff94c	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antimycin A 10V, Positive-QTOF	splash10-0002-1601790000-88442a36daeeb711d0a3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antimycin A 20V, Positive-QTOF	splash10-03dr-3900300000-1e7a9140da4b1671cb42	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antimycin A 40V, Positive-QTOF	splash10-0006-9602100000-e2c7a8625c4d14160203	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antimycin A 10V, Negative-QTOF	splash10-0002-0000390000-defa144f9ea9f9e14f40	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antimycin A 20V, Negative-QTOF	splash10-0006-9201700000-f0a797266254aded2312	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antimycin A 40V, Negative-QTOF	splash10-0006-9610000000-299092ffcb13b3cb8fb8	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

C00016357

Chemspider ID

12032

KEGG Compound ID

C11339

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Antimycin A

METLIN ID

Not Available

PubChem Compound

12550

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 Antimycin A (HMDB0248488)

MOL for HMDB0248488 (Antimycin A)

3D MOL for HMDB0248488 (Antimycin A)

3D SDF for HMDB0248488 (Antimycin A)

3D-SDF for HMDB0248488 (Antimycin A)

PDB for HMDB0248488 (Antimycin A)

3D PDB for HMDB0248488 (Antimycin A)

SMILES for HMDB0248488 (Antimycin A)

INCHI for HMDB0248488 (Antimycin A)

Structure for HMDB0248488 (Antimycin A)

3D Structure for HMDB0248488 (Antimycin A)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra