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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 15:12:53 UTC

Update Date

2021-09-23 15:12:53 UTC

HMDB ID

HMDB0302168

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Alexomycin

Description

(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboximidic acid hydrochloride, also known as aureomycin, belongs to the class of organic compounds known as tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups (4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboximidic acid hydrochloride is a drug. Based on a literature review very few articles have been published on (4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboximidic acid hydrochloride.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1533007131513272D          

 37 39  0  0  1  0            999 V2000
    1.8997    1.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030    2.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740    2.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128    0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128   -0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595    0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    0.3659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7740    0.3659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7983    0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549   -0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030   -0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885    0.7784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3694   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030    0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9174   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    0.7784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7740   -0.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7983    1.6034    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9174   -1.6966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885    1.6034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -1.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   -1.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9174    0.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -1.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -1.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319   -0.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391    1.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740   -1.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5164    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   -0.0466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -0.0466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030    1.1909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 14  9  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 17 15  1  0  0  0  0
 18 11  2  0  0  0  0
 19 13  1  0  0  0  0
 20 13  1  0  0  0  0
 21  1  1  1  0  0  0
 21  7  1  0  0  0  0
 21 14  1  0  0  0  0
 22  8  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23  9  1  0  0  0  0
 24 20  2  0  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 15 25  1  1  0  0  0
 26 10  1  0  0  0  0
 27 16  2  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  2  0  0  0  0
 31 20  1  0  0  0  0
 21 32  1  6  0  0  0
 22 33  1  1  0  0  0
  7 35  1  1  0  0  0
  8 36  1  1  0  0  0
 15 37  1  6  0  0  0
M  END

HMDB0302168
     RDKit          3D
Alexomycin
 58 60  0  0  0  0  0  0  0  0999 V2000
   -4.2397   -1.2529    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2659   -1.1200    1.2001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460   -2.3931    1.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2212   -0.1557    0.8779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8567    1.1448    0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676    1.7078    1.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156    1.8601   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5770    3.1548   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6513    3.8737   -1.4978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1729    3.6579    0.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767    1.2577   -1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6974    1.4857   -2.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226    0.3734   -1.3377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9051   -0.3270   -2.5447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476    1.2346   -1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    2.6197   -1.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    0.6207   -0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    1.4358   -0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955    2.6372   -0.6333 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226    0.7734    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6553    1.5557    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7182    2.8814    0.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7695    0.9345    1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240   -0.4240    1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296   -1.1875    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5505   -2.8990    1.2166 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4995   -0.5780    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654   -1.4259    0.0397 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8043   -2.6752   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541   -1.9359    1.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   -0.8414   -0.5856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0540   -1.1723    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372   -0.6115   -0.2299 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6837    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461   -0.2603   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0970   -1.8250    0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853   -1.8304   -0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692   -3.0514    0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8764   -2.2291    2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5585   -2.9085    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -0.0978    1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173    1.7601    2.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827    3.6841   -2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1077    3.9933    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074   -1.2299   -2.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    3.1163   -1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911    3.6030   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6601    1.4900    1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5713   -0.9679    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040   -2.5940   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442   -3.5538   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274   -2.6994   -1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697   -2.8601    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663   -1.3050   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533   -0.6996    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351   -2.2551    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748   -1.4890   -0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  3
  8 10  1  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  1
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33  4  1  0
 33 13  1  0
 31 17  1  0
 27 20  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  1
  6 42  1  0
  9 43  1  0
 10 44  1  0
 14 45  1  0
 16 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 29 50  1  0
 29 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  6
 32 55  1  0
 32 56  1  0
 33 57  1  6
 34 58  1  0
M  END


  Mrv1533007131513272D          

 37 39  0  0  1  0            999 V2000
    1.8997    1.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030    2.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740    2.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128    0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128   -0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595    0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    0.3659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7740    0.3659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7983    0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549   -0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030   -0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885    0.7784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3694   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030    0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9174   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    0.7784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7740   -0.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7983    1.6034    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9174   -1.6966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885    1.6034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -1.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   -1.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9174    0.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -1.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -1.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319   -0.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391    1.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740   -1.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5164    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   -0.0466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -0.0466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030    1.1909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 14  9  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 17 15  1  0  0  0  0
 18 11  2  0  0  0  0
 19 13  1  0  0  0  0
 20 13  1  0  0  0  0
 21  1  1  1  0  0  0
 21  7  1  0  0  0  0
 21 14  1  0  0  0  0
 22  8  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23  9  1  0  0  0  0
 24 20  2  0  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 15 25  1  1  0  0  0
 26 10  1  0  0  0  0
 27 16  2  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  2  0  0  0  0
 31 20  1  0  0  0  0
 21 32  1  6  0  0  0
 22 33  1  1  0  0  0
  7 35  1  1  0  0  0
  8 36  1  1  0  0  0
 15 37  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0302168

> <DATABASE_NAME>
hmdb

> <SMILES>
Cl.[H][C@]12C[C@@]3([H])[C@]([H])(N(C)C)C(O)=C(C(O)=N)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C(O)C=CC(Cl)=C1[C@@]2(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C22H23ClN2O8.ClH/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31);1H/t7-,8-,15-,21-,22-;/m0./s1

> <INCHI_KEY>
CBHYYLPALVVVEY-MRFRVZCGSA-N

> <FORMULA>
C22H24Cl2N2O8

> <MOLECULAR_WEIGHT>
515.34

> <EXACT_MASS>
514.0909711

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
45.68917849546823

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboximidic acid hydrochloride

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-4.7289835064676735

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.394296039473403

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.8531927611000194

> <JCHEM_PKA_STRONGEST_BASIC>
13.574617093724848

> <JCHEM_POLAR_SURFACE_AREA>
182.60999999999999

> <JCHEM_REFRACTIVITY>
129.92969999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bio-mycin hydrochloride

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302168
     RDKit          3D
Alexomycin
 58 60  0  0  0  0  0  0  0  0999 V2000
   -4.2397   -1.2529    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2659   -1.1200    1.2001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460   -2.3931    1.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2212   -0.1557    0.8779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8567    1.1448    0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676    1.7078    1.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156    1.8601   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5770    3.1548   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6513    3.8737   -1.4978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1729    3.6579    0.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767    1.2577   -1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6974    1.4857   -2.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226    0.3734   -1.3377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9051   -0.3270   -2.5447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476    1.2346   -1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    2.6197   -1.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    0.6207   -0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    1.4358   -0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955    2.6372   -0.6333 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226    0.7734    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6553    1.5557    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7182    2.8814    0.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7695    0.9345    1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240   -0.4240    1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296   -1.1875    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5505   -2.8990    1.2166 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4995   -0.5780    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654   -1.4259    0.0397 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8043   -2.6752   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541   -1.9359    1.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   -0.8414   -0.5856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0540   -1.1723    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372   -0.6115   -0.2299 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6837    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461   -0.2603   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0970   -1.8250    0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853   -1.8304   -0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692   -3.0514    0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8764   -2.2291    2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5585   -2.9085    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -0.0978    1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173    1.7601    2.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827    3.6841   -2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1077    3.9933    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074   -1.2299   -2.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    3.1163   -1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911    3.6030   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6601    1.4900    1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5713   -0.9679    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040   -2.5940   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442   -3.5538   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274   -2.6994   -1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697   -2.8601    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663   -1.3050   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533   -0.6996    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351   -2.2551    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748   -1.4890   -0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  3
  8 10  1  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  1
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33  4  1  0
 33 13  1  0
 31 17  1  0
 27 20  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  1
  6 42  1  0
  9 43  1  0
 10 44  1  0
 14 45  1  0
 16 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 29 50  1  0
 29 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  6
 32 55  1  0
 32 56  1  0
 33 57  1  6
 34 58  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       3.546   2.633   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.112   3.763   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.445   3.763   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.557   0.683   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.557  -0.857   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.111   1.453   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.223   0.683   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.445   0.683   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.224   1.453   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.224  -1.627   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.223  -0.857   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.890  -0.857   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.112  -0.857   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.890   0.683   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.778   1.453   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.556  -1.627   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.112   0.683   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.111  -1.627   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.778  -1.627   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.446  -1.627   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.556   1.453   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.445  -0.857   0.000  0.00  0.00           C+0
HETATM   23 Cl   UNK     0       5.224   2.993   0.000  0.00  0.00          Cl+0
HETATM   24  N   UNK     0      -5.446  -3.167   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      -2.778   2.993   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       5.224  -3.167   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.556  -3.167   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.446   1.453   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.111  -3.167   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.778  -3.167   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -6.780  -0.857   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.566   2.633   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.445  -2.397   0.000  0.00  0.00           O+0
HETATM   34 Cl   UNK     0      10.297   0.000   0.000  0.00  0.00          Cl+0
HETATM   35  H   UNK     0       2.556  -0.087   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.778  -0.087   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.112   2.223   0.000  0.00  0.00           H+0
CONECT    1   21                                                            
CONECT    2   25                                                            
CONECT    3   25                                                            
CONECT    4    5    9                                                       
CONECT    5    4   10                                                       
CONECT    6    7    8                                                       
CONECT    7    6   11   21   35                                             
CONECT    8    6   15   22   36                                             
CONECT    9    4   14   23                                                  
CONECT   10    5   12   26                                                  
CONECT   11    7   16   18                                                  
CONECT   12   10   14   16                                                  
CONECT   13   17   19   20                                                  
CONECT   14    9   12   21                                                  
CONECT   15    8   17   25   37                                             
CONECT   16   11   12   27                                                  
CONECT   17   13   15   28                                                  
CONECT   18   11   22   29                                                  
CONECT   19   13   22   30                                                  
CONECT   20   13   24   31                                                  
CONECT   21    1    7   14   32                                             
CONECT   22    8   18   19   33                                             
CONECT   23    9                                                            
CONECT   24   20                                                            
CONECT   25    2    3   15                                                  
CONECT   26   10                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   35    7                                                            
CONECT   36    8                                                            
CONECT   37   15                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

COMPND    HMDB0302168
HETATM    1  C1  UNL     1      -4.240  -1.253   0.145  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.266  -1.120   1.200  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.746  -2.393   1.609  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.221  -0.156   0.878  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.857   1.145   0.721  1.00  0.00           C  
HETATM    6  O1  UNL     1      -3.468   1.708   1.843  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.916   1.860  -0.394  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.577   3.155  -0.449  1.00  0.00           C  
HETATM    9  N2  UNL     1      -3.651   3.874  -1.498  1.00  0.00           N  
HETATM   10  O2  UNL     1      -4.173   3.658   0.707  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.277   1.258  -1.556  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.697   1.486  -2.708  1.00  0.00           O  
HETATM   13  C8  UNL     1      -1.123   0.373  -1.338  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.905  -0.327  -2.545  1.00  0.00           O  
HETATM   15  C9  UNL     1       0.048   1.235  -1.059  1.00  0.00           C  
HETATM   16  O5  UNL     1       0.028   2.620  -1.165  1.00  0.00           O  
HETATM   17  C10 UNL     1       1.182   0.621  -0.684  1.00  0.00           C  
HETATM   18  C11 UNL     1       2.347   1.436  -0.403  1.00  0.00           C  
HETATM   19  O6  UNL     1       2.296   2.637  -0.633  1.00  0.00           O  
HETATM   20  C12 UNL     1       3.523   0.773   0.141  1.00  0.00           C  
HETATM   21  C13 UNL     1       4.655   1.556   0.454  1.00  0.00           C  
HETATM   22  O7  UNL     1       4.718   2.881   0.245  1.00  0.00           O  
HETATM   23  C14 UNL     1       5.769   0.934   1.006  1.00  0.00           C  
HETATM   24  C15 UNL     1       5.724  -0.424   1.228  1.00  0.00           C  
HETATM   25  C16 UNL     1       4.630  -1.188   0.926  1.00  0.00           C  
HETATM   26 CL1  UNL     1       4.550  -2.899   1.217  1.00  0.00          CL  
HETATM   27  C17 UNL     1       3.499  -0.578   0.368  1.00  0.00           C  
HETATM   28  C18 UNL     1       2.365  -1.426   0.040  1.00  0.00           C  
HETATM   29  C19 UNL     1       2.804  -2.675  -0.737  1.00  0.00           C  
HETATM   30  O8  UNL     1       1.954  -1.936   1.312  1.00  0.00           O  
HETATM   31  C20 UNL     1       1.157  -0.841  -0.586  1.00  0.00           C  
HETATM   32  C21 UNL     1      -0.054  -1.172   0.300  1.00  0.00           C  
HETATM   33  C22 UNL     1      -1.337  -0.612  -0.230  1.00  0.00           C  
HETATM   34 CL2  UNL     1       0.684   0.000   0.000  1.00  0.00          CL  
HETATM   35  H1  UNL     1      -4.646  -0.260  -0.122  1.00  0.00           H  
HETATM   36  H2  UNL     1      -5.097  -1.825   0.577  1.00  0.00           H  
HETATM   37  H3  UNL     1      -3.885  -1.830  -0.717  1.00  0.00           H  
HETATM   38  H4  UNL     1      -2.469  -3.051   0.749  1.00  0.00           H  
HETATM   39  H5  UNL     1      -1.876  -2.229   2.266  1.00  0.00           H  
HETATM   40  H6  UNL     1      -3.558  -2.908   2.190  1.00  0.00           H  
HETATM   41  H7  UNL     1      -1.600  -0.098   1.821  1.00  0.00           H  
HETATM   42  H8  UNL     1      -3.017   1.760   2.744  1.00  0.00           H  
HETATM   43  H9  UNL     1      -3.283   3.684  -2.434  1.00  0.00           H  
HETATM   44  H10 UNL     1      -5.108   3.993   0.677  1.00  0.00           H  
HETATM   45  H11 UNL     1      -1.307  -1.230  -2.509  1.00  0.00           H  
HETATM   46  H12 UNL     1      -0.573   3.116  -1.807  1.00  0.00           H  
HETATM   47  H13 UNL     1       4.191   3.603  -0.092  1.00  0.00           H  
HETATM   48  H14 UNL     1       6.660   1.490   1.263  1.00  0.00           H  
HETATM   49  H15 UNL     1       6.571  -0.968   1.661  1.00  0.00           H  
HETATM   50  H16 UNL     1       3.804  -2.594  -1.160  1.00  0.00           H  
HETATM   51  H17 UNL     1       2.544  -3.554  -0.172  1.00  0.00           H  
HETATM   52  H18 UNL     1       2.127  -2.699  -1.644  1.00  0.00           H  
HETATM   53  H19 UNL     1       1.670  -2.860   1.153  1.00  0.00           H  
HETATM   54  H20 UNL     1       0.966  -1.305  -1.609  1.00  0.00           H  
HETATM   55  H21 UNL     1       0.153  -0.700   1.281  1.00  0.00           H  
HETATM   56  H22 UNL     1      -0.135  -2.255   0.480  1.00  0.00           H  
HETATM   57  H23 UNL     1      -1.875  -1.489  -0.708  1.00  0.00           H  
HETATM   58  H24 UNL     1      -0.684   0.000   0.000  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    4
CONECT    3   38   39   40
CONECT    4    5   33   41
CONECT    5    6    7    7
CONECT    6   42
CONECT    7    8   11
CONECT    8    9    9   10
CONECT    9   43
CONECT   10   44
CONECT   11   12   12   13
CONECT   13   14   15   33
CONECT   14   45
CONECT   15   16   17   17
CONECT   16   46
CONECT   17   18   31
CONECT   18   19   19   20
CONECT   20   21   21   27
CONECT   21   22   23
CONECT   22   47
CONECT   23   24   24   48
CONECT   24   25   49
CONECT   25   26   27   27
CONECT   27   28
CONECT   28   29   30   31
CONECT   29   50   51   52
CONECT   30   53
CONECT   31   32   54
CONECT   32   33   55   56
CONECT   33   57
CONECT   34   58
END

HMDB0302168
     RDKit          3D
Alexomycin
 58 60  0  0  0  0  0  0  0  0999 V2000
   -4.2397   -1.2529    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2659   -1.1200    1.2001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460   -2.3931    1.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2212   -0.1557    0.8779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8567    1.1448    0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676    1.7078    1.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156    1.8601   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5770    3.1548   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6513    3.8737   -1.4978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1729    3.6579    0.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767    1.2577   -1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6974    1.4857   -2.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226    0.3734   -1.3377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9051   -0.3270   -2.5447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476    1.2346   -1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    2.6197   -1.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    0.6207   -0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    1.4358   -0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955    2.6372   -0.6333 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226    0.7734    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6553    1.5557    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7182    2.8814    0.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7695    0.9345    1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240   -0.4240    1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296   -1.1875    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5505   -2.8990    1.2166 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4995   -0.5780    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654   -1.4259    0.0397 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8043   -2.6752   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541   -1.9359    1.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   -0.8414   -0.5856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0540   -1.1723    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372   -0.6115   -0.2299 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6837    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461   -0.2603   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0970   -1.8250    0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853   -1.8304   -0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692   -3.0514    0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8764   -2.2291    2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5585   -2.9085    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -0.0978    1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173    1.7601    2.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827    3.6841   -2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1077    3.9933    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074   -1.2299   -2.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    3.1163   -1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911    3.6030   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6601    1.4900    1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5713   -0.9679    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040   -2.5940   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442   -3.5538   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274   -2.6994   -1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697   -2.8601    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663   -1.3050   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533   -0.6996    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351   -2.2551    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748   -1.4890   -0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  3
  8 10  1  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  1
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33  4  1  0
 33 13  1  0
 31 17  1  0
 27 20  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  1
  6 42  1  0
  9 43  1  0
 10 44  1  0
 14 45  1  0
 16 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 29 50  1  0
 29 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  6
 32 55  1  0
 32 56  1  0
 33 57  1  6
 34 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Aureomycin	Kegg
(4S,4AS,5as,6S,12as)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboximidate hydrochloride	Generator
CTC	KEGG

Chemical Formula

C₂₂H₂₄Cl₂N₂O₈

Average Molecular Weight

515.34

Monoisotopic Molecular Weight

514.0909711

IUPAC Name

(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboximidic acid hydrochloride

Traditional Name

bio-mycin hydrochloride

CAS Registry Number

Not Available

SMILES

Cl.[H][C@]12C[C@@]3([H])[C@]([H])(N(C)C)C(O)=C(C(O)=N)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C(O)C=CC(Cl)=C1[C@@]2(C)O

InChI Identifier

InChI=1S/C22H23ClN2O8.ClH/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31);1H/t7-,8-,15-,21-,22-;/m0./s1

InChI Key

CBHYYLPALVVVEY-MRFRVZCGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tetracyclines

Sub Class

Not Available

Direct Parent

Tetracyclines

Alternative Parents

Substituents

Tetracycline
Tetracene
Naphthacene
Anthracene carboxylic acid or derivatives
Tetralin
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Aralkylamine
Aryl chloride
Aryl halide
Benzenoid
Tertiary alcohol
Vinylogous acid
Tertiary aliphatic amine
Carboxamide group
Amino acid or derivatives
Tertiary amine
Primary carboxylic acid amide
Ketone
Carboxylic acid derivative
Enol
Polyol
Organooxygen compound
Organic nitrogen compound
Hydrochloride
Amine
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.11	ALOGPS
logP	-4.7	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-2.9	ChemAxon
pKa (Strongest Basic)	13.57	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	182.61 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	129.93 m³·mol⁻¹	ChemAxon
Polarizability	45.69 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	208.148	32859911
AllCCS	[M+H-H2O]+	206.268	32859911
AllCCS	[M+Na]+	210.351	32859911
AllCCS	[M+NH4]+	209.863	32859911
AllCCS	[M-H]-	217.363	32859911
AllCCS	[M+Na-2H]-	218.698	32859911
AllCCS	[M+HCOO]-	220.309	32859911
DeepCCS	[M-2H]-	239.737	30932474
DeepCCS	[M+Na]+	213.929	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1632.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	214.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	107.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	78.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	486.6 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	420.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	705.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	875.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	338.0 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	1573.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	309.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	329.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	520.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	126.8 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	272.2 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alexomycin,2TMS,isomer #12	CN(C)[C@@H]1C(O)=C(C(=N)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3574.0	Semi standard non polar	33892256
Alexomycin,2TMS,isomer #12	CN(C)[C@@H]1C(O)=C(C(=N)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3602.7	Standard non polar	33892256
Alexomycin,2TMS,isomer #12	CN(C)[C@@H]1C(O)=C(C(=N)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4717.8	Standard polar	33892256
Alexomycin,3TMS,isomer #16	CN(C)[C@@H]1C(O)=C(C(=N)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3501.2	Semi standard non polar	33892256
Alexomycin,3TMS,isomer #16	CN(C)[C@@H]1C(O)=C(C(=N)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3673.7	Standard non polar	33892256
Alexomycin,3TMS,isomer #16	CN(C)[C@@H]1C(O)=C(C(=N)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4617.6	Standard polar	33892256
Alexomycin,3TMS,isomer #26	CN(C)[C@@H]1C(O)=C(C(=N)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3565.0	Semi standard non polar	33892256
Alexomycin,3TMS,isomer #26	CN(C)[C@@H]1C(O)=C(C(=N)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3648.0	Standard non polar	33892256
Alexomycin,3TMS,isomer #26	CN(C)[C@@H]1C(O)=C(C(=N)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4490.7	Standard polar	33892256
Alexomycin,3TMS,isomer #27	CN(C)[C@@H]1C(O)=C(C(=N)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3530.8	Semi standard non polar	33892256
Alexomycin,3TMS,isomer #27	CN(C)[C@@H]1C(O)=C(C(=N)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3666.4	Standard non polar	33892256
Alexomycin,3TMS,isomer #27	CN(C)[C@@H]1C(O)=C(C(=N)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4458.4	Standard polar	33892256
Alexomycin,3TMS,isomer #28	CN(C)[C@@H]1C(O)=C(C(O)=N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3463.0	Semi standard non polar	33892256
Alexomycin,3TMS,isomer #28	CN(C)[C@@H]1C(O)=C(C(O)=N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3596.2	Standard non polar	33892256
Alexomycin,3TMS,isomer #28	CN(C)[C@@H]1C(O)=C(C(O)=N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4645.8	Standard polar	33892256
Alexomycin,3TMS,isomer #6	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=N)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3513.2	Semi standard non polar	33892256
Alexomycin,3TMS,isomer #6	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=N)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3654.8	Standard non polar	33892256
Alexomycin,3TMS,isomer #6	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=N)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4451.1	Standard polar	33892256
Alexomycin,4TMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=N)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3498.0	Semi standard non polar	33892256
Alexomycin,4TMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=N)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3706.2	Standard non polar	33892256
Alexomycin,4TMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=N)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4363.5	Standard polar	33892256
Alexomycin,4TMS,isomer #11	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=N)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3551.1	Semi standard non polar	33892256
Alexomycin,4TMS,isomer #11	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=N)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3691.3	Standard non polar	33892256
Alexomycin,4TMS,isomer #11	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=N)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4266.4	Standard polar	33892256
Alexomycin,4TMS,isomer #12	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=N)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3516.1	Semi standard non polar	33892256
Alexomycin,4TMS,isomer #12	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=N)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3709.4	Standard non polar	33892256
Alexomycin,4TMS,isomer #12	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=N)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4208.4	Standard polar	33892256
Alexomycin,4TMS,isomer #13	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(O)=N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3432.1	Semi standard non polar	33892256
Alexomycin,4TMS,isomer #13	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(O)=N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3609.3	Standard non polar	33892256
Alexomycin,4TMS,isomer #13	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(O)=N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4432.9	Standard polar	33892256
Alexomycin,4TMS,isomer #21	CN(C)[C@@H]1C(O)=C(C(=N)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3538.9	Semi standard non polar	33892256
Alexomycin,4TMS,isomer #21	CN(C)[C@@H]1C(O)=C(C(=N)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3707.4	Standard non polar	33892256
Alexomycin,4TMS,isomer #21	CN(C)[C@@H]1C(O)=C(C(=N)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4411.5	Standard polar	33892256
Alexomycin,4TMS,isomer #22	CN(C)[C@@H]1C(O)=C(C(=N)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3498.4	Semi standard non polar	33892256
Alexomycin,4TMS,isomer #22	CN(C)[C@@H]1C(O)=C(C(=N)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3728.4	Standard non polar	33892256
Alexomycin,4TMS,isomer #22	CN(C)[C@@H]1C(O)=C(C(=N)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4361.0	Standard polar	33892256
Alexomycin,4TMS,isomer #31	CN(C)[C@@H]1C(O)=C(C(=N)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3549.8	Semi standard non polar	33892256
Alexomycin,4TMS,isomer #31	CN(C)[C@@H]1C(O)=C(C(=N)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3706.1	Standard non polar	33892256
Alexomycin,4TMS,isomer #31	CN(C)[C@@H]1C(O)=C(C(=N)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4259.6	Standard polar	33892256
Alexomycin,4TMS,isomer #32	CN(C)[C@@H]1C(O)=C(C(O)=N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3490.6	Semi standard non polar	33892256
Alexomycin,4TMS,isomer #32	CN(C)[C@@H]1C(O)=C(C(O)=N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3625.4	Standard non polar	33892256
Alexomycin,4TMS,isomer #32	CN(C)[C@@H]1C(O)=C(C(O)=N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4476.6	Standard polar	33892256
Alexomycin,4TMS,isomer #33	CN(C)[C@@H]1C(O)=C(C(O)=N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3445.3	Semi standard non polar	33892256
Alexomycin,4TMS,isomer #33	CN(C)[C@@H]1C(O)=C(C(O)=N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3643.1	Standard non polar	33892256
Alexomycin,4TMS,isomer #33	CN(C)[C@@H]1C(O)=C(C(O)=N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4435.6	Standard polar	33892256
Alexomycin,5TMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=N)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3552.0	Semi standard non polar	33892256
Alexomycin,5TMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=N)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3725.2	Standard non polar	33892256
Alexomycin,5TMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=N)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4139.0	Standard polar	33892256
Alexomycin,5TMS,isomer #11	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=N)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3566.8	Semi standard non polar	33892256
Alexomycin,5TMS,isomer #11	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=N)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3729.6	Standard non polar	33892256
Alexomycin,5TMS,isomer #11	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=N)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4006.9	Standard polar	33892256
Alexomycin,5TMS,isomer #12	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(O)=N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3491.9	Semi standard non polar	33892256
Alexomycin,5TMS,isomer #12	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(O)=N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3617.1	Standard non polar	33892256
Alexomycin,5TMS,isomer #12	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(O)=N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4252.2	Standard polar	33892256
Alexomycin,5TMS,isomer #13	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(O)=N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3454.4	Semi standard non polar	33892256
Alexomycin,5TMS,isomer #13	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(O)=N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3630.6	Standard non polar	33892256
Alexomycin,5TMS,isomer #13	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(O)=N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4192.6	Standard polar	33892256
Alexomycin,5TMS,isomer #16	CN(C)[C@@H]1C(O)=C(C(=N)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3555.0	Semi standard non polar	33892256
Alexomycin,5TMS,isomer #16	CN(C)[C@@H]1C(O)=C(C(=N)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3746.9	Standard non polar	33892256
Alexomycin,5TMS,isomer #16	CN(C)[C@@H]1C(O)=C(C(=N)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4128.8	Standard polar	33892256
Alexomycin,5TMS,isomer #2	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=N)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3525.0	Semi standard non polar	33892256
Alexomycin,5TMS,isomer #2	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=N)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3744.6	Standard non polar	33892256
Alexomycin,5TMS,isomer #2	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=N)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4078.9	Standard polar	33892256
Alexomycin,5TMS,isomer #21	CN(C)[C@@H]1C(O)=C(C(O)=N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3500.9	Semi standard non polar	33892256
Alexomycin,5TMS,isomer #21	CN(C)[C@@H]1C(O)=C(C(O)=N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3648.0	Standard non polar	33892256
Alexomycin,5TMS,isomer #21	CN(C)[C@@H]1C(O)=C(C(O)=N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4244.0	Standard polar	33892256
Alexomycin,2TBDMS,isomer #12	CN(C)[C@@H]1C(O)=C(C(=N)O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4019.2	Semi standard non polar	33892256
Alexomycin,2TBDMS,isomer #12	CN(C)[C@@H]1C(O)=C(C(=N)O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4016.1	Standard non polar	33892256
Alexomycin,2TBDMS,isomer #12	CN(C)[C@@H]1C(O)=C(C(=N)O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4757.3	Standard polar	33892256
Alexomycin,3TBDMS,isomer #16	CN(C)[C@@H]1C(O)=C(C(=N)O[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4132.1	Semi standard non polar	33892256
Alexomycin,3TBDMS,isomer #16	CN(C)[C@@H]1C(O)=C(C(=N)O[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4249.5	Standard non polar	33892256
Alexomycin,3TBDMS,isomer #16	CN(C)[C@@H]1C(O)=C(C(=N)O[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4689.3	Standard polar	33892256
Alexomycin,3TBDMS,isomer #26	CN(C)[C@@H]1C(O)=C(C(=N)O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4184.7	Semi standard non polar	33892256
Alexomycin,3TBDMS,isomer #26	CN(C)[C@@H]1C(O)=C(C(=N)O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4242.9	Standard non polar	33892256
Alexomycin,3TBDMS,isomer #26	CN(C)[C@@H]1C(O)=C(C(=N)O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4624.9	Standard polar	33892256
Alexomycin,3TBDMS,isomer #27	CN(C)[C@@H]1C(O)=C(C(=N)O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4145.0	Semi standard non polar	33892256
Alexomycin,3TBDMS,isomer #27	CN(C)[C@@H]1C(O)=C(C(=N)O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4245.5	Standard non polar	33892256
Alexomycin,3TBDMS,isomer #27	CN(C)[C@@H]1C(O)=C(C(=N)O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4580.2	Standard polar	33892256
Alexomycin,3TBDMS,isomer #28	CN(C)[C@@H]1C(O)=C(C(O)=N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4083.1	Semi standard non polar	33892256
Alexomycin,3TBDMS,isomer #28	CN(C)[C@@H]1C(O)=C(C(O)=N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4108.7	Standard non polar	33892256
Alexomycin,3TBDMS,isomer #28	CN(C)[C@@H]1C(O)=C(C(O)=N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4753.3	Standard polar	33892256
Alexomycin,3TBDMS,isomer #6	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=N)O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4146.8	Semi standard non polar	33892256
Alexomycin,3TBDMS,isomer #6	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=N)O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4233.3	Standard non polar	33892256
Alexomycin,3TBDMS,isomer #6	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=N)O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4582.0	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 - Alexomycin 10V, Positive-QTOF	splash10-014i-0000090000-de91ee14cebdae90479b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alexomycin 20V, Positive-QTOF	splash10-014i-0000090000-de91ee14cebdae90479b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alexomycin 40V, Positive-QTOF	splash10-014i-0000090000-de91ee14cebdae90479b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alexomycin 10V, Negative-QTOF	splash10-03di-0000090000-c8a60a4733dfddac4da0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alexomycin 20V, Negative-QTOF	splash10-03di-0000090000-c8a60a4733dfddac4da0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alexomycin 40V, Negative-QTOF	splash10-03di-0000090000-c8a60a4733dfddac4da0	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DBSALT001148

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003507

KNApSAcK ID

Not Available

Chemspider ID

10482318

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Alexomycin (HMDB0302168)

MOL for HMDB0302168 (Alexomycin)

3D MOL for HMDB0302168 (Alexomycin)

3D SDF for HMDB0302168 (Alexomycin)

3D-SDF for HMDB0302168 (Alexomycin)

PDB for HMDB0302168 (Alexomycin)

3D PDB for HMDB0302168 (Alexomycin)

SMILES for HMDB0302168 (Alexomycin)

INCHI for HMDB0302168 (Alexomycin)

Structure for HMDB0302168 (Alexomycin)

3D Structure for HMDB0302168 (Alexomycin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra