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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:21:35 UTC

Update Date

2021-09-26 23:12:43 UTC

HMDB ID

HMDB0256777

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mikamycin B

Description

Pristinamycin IA, also known as vernamycin b alpha or mikamycin b, belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Pristinamycin IA is a strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Mikamycin b is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mikamycin B 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


  Mrv1533004191518002D          

 63 68  0  0  0  0            999 V2000
    4.1566   -3.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3302   -3.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9602   -3.6515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7365   -3.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828   -2.5603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3664   -3.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2201   -4.7169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438   -4.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -4.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2975   -5.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5212   -6.0873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3749   -6.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0048   -7.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7811   -7.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9275   -6.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7038   -6.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1427   -3.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891   -2.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7727   -4.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6347   -3.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6701   -3.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3985   -4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9311   -3.5719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4966   -2.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761   -2.7848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6180   -1.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3943   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5406   -0.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3169   -0.6057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9106   -0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1343   -0.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9880   -1.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2117   -1.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0654   -2.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5817   -1.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7280   -0.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0981    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3218   -0.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6918    0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8381    1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6144    1.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2444    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2081    1.7527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4318    1.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    2.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8054   -1.4692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6591   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1754   -0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8166   -0.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991   -1.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027   -1.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8664   -1.8457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2528   -2.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0589   -1.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5950   -5.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3872   -5.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5837   -6.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9881   -6.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1960   -6.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9994   -5.5740    0.0000 C   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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 36 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 51 55  1  0  0  0  0
 55 56  1  0  0  0  0
  3 56  1  0  0  0  0
 56 57  2  0  0  0  0
 23 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 58 63  1  0  0  0  0
M  END

HMDB0256777
     RDKit          3D
Mikamycin B
117122  0  0  0  0  0  0  0  0999 V2000
   -2.3806   -3.6581    3.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529   -3.7726    1.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0629   -2.6666    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929   -2.8430    0.6097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275   -1.9704    0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4403   -2.3749    1.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7736   -0.6009    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2008   -0.4739    0.0114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0546    0.4739    0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5176    1.2277    1.4631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4673    0.6737    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0916    1.6628    0.9684 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3790    1.9405    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1556    1.2421   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5405    0.2319   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2029   -0.0366   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6280   -1.0512   -1.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0400   -0.2774   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478    0.8040   -1.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016   -0.0322   -0.8027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753    0.7471   -1.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859    0.5459   -2.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466    1.9877   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617    2.8988   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115    4.0005   -1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8460    4.8386   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815    4.6151    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433    3.5224    1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087    2.6926    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546    1.5685    0.5338 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191    1.9174    0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504    1.7727    2.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277    2.4645    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227    3.9923    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    4.5595   -1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402    5.5563   -1.6467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393    3.8260   -1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646    3.2251    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050    2.2290    0.4775 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4183    1.1697    1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115    1.4875    2.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709   -0.2790    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3016   -1.0999    1.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6162   -0.9414    1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9379   -1.6881   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1841   -1.6017   -0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706   -0.7632   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4565   -0.6854   -0.6960 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5173   -1.5641   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7163    0.2663   -1.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8770   -0.0282    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6033   -0.1371    1.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079   -0.6288   -0.2315 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253   -0.0693   -1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429   -1.4468   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2531   -1.2069   -1.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -2.5536    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113   -3.7070    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5655   -4.8387   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280   -4.0486   -1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0449   -3.1501   -0.5887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189   -2.9295   -0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257   -2.9538   -1.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140   -2.5879    3.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -4.0587    3.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3441   -4.1827    3.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596   -4.7749    1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593   -3.8488    1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029   -1.7253    1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7393   -3.7978    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5861    0.1457    1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5200   -1.1349   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8980    2.7432    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1996    1.4663   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1332   -0.3288   -1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1119   -1.6169   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1971   -1.2005   -1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2112    1.5781   -0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7445    0.3271   -2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2221    1.1735   -2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418    2.6004   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238    4.1671   -1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080    5.6912   -1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4031    5.2670    0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8168    3.3230    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923    1.8599    1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2137    0.9152    1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309    2.1103   -1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777    4.2825    0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416    4.2829    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104    3.0324   -2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3436    4.5576   -1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9354    4.0761    0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9840    2.8939   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696   -0.5981    1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275   -0.7936    2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0034   -2.1877    1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870   -2.3484   -0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4562   -2.1740   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5189   -2.5161   -0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250   -1.0979   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4987   -1.7734    0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7768    0.6751   -2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3378   -0.2437   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3059    1.0993   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6359    0.6396    1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4851    0.4785    2.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361    0.5625   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330   -0.8707   -1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431    0.5060   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583   -2.1338    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952   -3.4473   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -3.9755    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531   -5.4280    0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275   -5.4175   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686   -4.7545   -2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796   -3.4978   -2.2206 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
  7 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 23 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 47 51  1  0
 51 52  2  0
 42 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 62  3  1  0
 16 11  1  0
 29 24  1  0
 39 33  1  0
 52 44  1  0
 61 57  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  2 67  1  0
  2 68  1  0
  3 69  1  0
  4 70  1  0
  7 71  1  0
  8 72  1  0
 13 73  1  0
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 23 81  1  0
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 26 83  1  0
 27 84  1  0
 28 85  1  0
 29 86  1  0
 30 87  1  0
 33 88  1  0
 34 89  1  0
 34 90  1  0
 37 91  1  0
 37 92  1  0
 38 93  1  0
 38 94  1  0
 42 95  1  0
 43 96  1  0
 43 97  1  0
 45 98  1  0
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 49100  1  0
 49101  1  0
 49102  1  0
 50103  1  0
 50104  1  0
 50105  1  0
 51106  1  0
 52107  1  0
 54108  1  0
 54109  1  0
 54110  1  0
 57111  1  0
 58112  1  0
 58113  1  0
 59114  1  0
 59115  1  0
 60116  1  0
 60117  1  0
M  END


  Mrv1533004191518002D          

 63 68  0  0  0  0            999 V2000
    4.1566   -3.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3302   -3.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9602   -3.6515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7365   -3.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828   -2.5603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3664   -3.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2201   -4.7169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438   -4.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -4.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2975   -5.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5212   -6.0873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3749   -6.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0048   -7.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7811   -7.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9275   -6.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7038   -6.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1427   -3.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891   -2.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7727   -4.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6347   -3.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6701   -3.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3985   -4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9311   -3.5719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4966   -2.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761   -2.7848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6180   -1.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3943   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5406   -0.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3169   -0.6057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9106   -0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1343   -0.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9880   -1.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2117   -1.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0654   -2.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5817   -1.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7280   -0.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0981    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3218   -0.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6918    0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8381    1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6144    1.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2444    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2081    1.7527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4318    1.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    2.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8054   -1.4692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6591   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1754   -0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8166   -0.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991   -1.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027   -1.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8664   -1.8457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2528   -2.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0589   -1.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5950   -5.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3872   -5.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5837   -6.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9881   -6.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1960   -6.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9994   -5.5740    0.0000 C   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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 36 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 51 55  1  0  0  0  0
 55 56  1  0  0  0  0
  3 56  1  0  0  0  0
 56 57  2  0  0  0  0
 23 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 58 63  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256777

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1NC(=O)C(NC(=O)C2=NC=CC=C2O)C(C)OC(=O)C(NC(=O)C2CC(=O)CCN2C(=O)C(CC2=CC=C(C=C2)N(C)C)N(C)C(=O)C2CCCN2C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56)

> <INCHI_KEY>
YGXCETJZBDTKRY-UHFFFAOYSA-N

> <FORMULA>
C45H54N8O10

> <MOLECULAR_WEIGHT>
866.973

> <EXACT_MASS>
866.396289971

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
89.37333343884707

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.0⁶,¹⁰]hexacosan-15-yl)-3-hydroxypyridine-2-carboxamide

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
1.9611943643333327

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.423681867461251

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.532481777114972

> <JCHEM_PKA_STRONGEST_BASIC>
4.913422097759875

> <JCHEM_POLAR_SURFACE_AREA>
227.96

> <JCHEM_REFRACTIVITY>
227.66579999999988

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pristinamycin IA

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256777
     RDKit          3D
Mikamycin B
117122  0  0  0  0  0  0  0  0999 V2000
   -2.3806   -3.6581    3.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529   -3.7726    1.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0629   -2.6666    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929   -2.8430    0.6097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275   -1.9704    0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4403   -2.3749    1.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7736   -0.6009    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2008   -0.4739    0.0114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0546    0.4739    0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5176    1.2277    1.4631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4673    0.6737    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0916    1.6628    0.9684 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3790    1.9405    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1556    1.2421   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5405    0.2319   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2029   -0.0366   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6280   -1.0512   -1.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0400   -0.2774   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478    0.8040   -1.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016   -0.0322   -0.8027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753    0.7471   -1.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859    0.5459   -2.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466    1.9877   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617    2.8988   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115    4.0005   -1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8460    4.8386   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815    4.6151    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433    3.5224    1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087    2.6926    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546    1.5685    0.5338 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191    1.9174    0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504    1.7727    2.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5250   -1.0979   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3796   -3.4978   -2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       7.759  -7.343   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.415  -5.950   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.950  -5.822   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      11.126  -6.816   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      12.575  -6.295   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.848  -4.779   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      13.751  -7.289   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      13.478  -8.805   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      12.028  -9.326   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.852  -8.332   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.755 -10.842   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      10.306 -11.363   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      10.033 -12.878   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.209 -13.873   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.658 -13.352   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.931 -11.836   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      14.380 -11.315   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      15.200  -6.768   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.473  -5.252   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      16.376  -7.762   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      17.985  -7.261   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      18.051  -5.723   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      19.410  -7.844   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      20.405  -6.668   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      19.594  -5.359   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      18.062  -5.198   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      19.820  -3.689   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.269  -3.167   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.542  -1.652   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      22.992  -1.131   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      20.367  -0.657   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.917  -1.179   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      18.644  -2.694   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      17.195  -3.216   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      16.922  -4.731   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      16.019  -2.221   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.292  -0.706   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.116   0.289   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.667  -0.233   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.491   0.762   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.764   2.277   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.214   2.799   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.390   1.804   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      11.588   3.272   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      10.139   2.750   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.862   4.787   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      14.570  -2.742   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      14.297  -4.258   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.394  -1.748   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      12.724  -0.361   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      11.945  -2.269   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.134  -0.960   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.638  -1.327   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.525  -2.863   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      10.951  -3.445   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      11.672  -3.785   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      13.177  -3.457   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      19.777  -9.339   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      21.256  -9.769   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      21.623 -11.265   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      20.511 -12.331   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      19.032 -11.900   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      18.666 -10.405   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   56                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16                                                            
CONECT   18    7   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   58                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   27   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   47                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   36   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   55                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   51   56                                                  
CONECT   56   55    3   57                                                  
CONECT   57   56                                                            
CONECT   58   23   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   58                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  136    0
END

COMPND    HMDB0256778
HETATM    1  C1  UNL     1      -2.794  -1.042  -4.004  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.963   0.212  -3.914  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.130   0.888  -2.562  1.00  0.00           C  
HETATM    4  N1  UNL     1      -3.498   1.247  -2.388  1.00  0.00           N  
HETATM    5  C4  UNL     1      -4.345   0.943  -1.339  1.00  0.00           C  
HETATM    6  O1  UNL     1      -4.947   1.864  -0.660  1.00  0.00           O  
HETATM    7  C5  UNL     1      -4.685  -0.436  -0.854  1.00  0.00           C  
HETATM    8  N2  UNL     1      -6.168  -0.420  -0.814  1.00  0.00           N  
HETATM    9  C6  UNL     1      -6.926  -0.289  -1.999  1.00  0.00           C  
HETATM   10  O2  UNL     1      -6.323  -0.155  -3.094  1.00  0.00           O  
HETATM   11  C7  UNL     1      -8.385  -0.303  -1.975  1.00  0.00           C  
HETATM   12  N3  UNL     1      -9.025  -0.550  -0.803  1.00  0.00           N  
HETATM   13  C8  UNL     1     -10.349  -0.647  -0.655  1.00  0.00           C  
HETATM   14  C9  UNL     1     -11.148  -0.481  -1.790  1.00  0.00           C  
HETATM   15  C10 UNL     1     -10.556  -0.231  -2.990  1.00  0.00           C  
HETATM   16  C11 UNL     1      -9.157  -0.141  -3.080  1.00  0.00           C  
HETATM   17  O3  UNL     1      -8.659   0.116  -4.323  1.00  0.00           O  
HETATM   18  C12 UNL     1      -4.151  -0.736   0.510  1.00  0.00           C  
HETATM   19  C13 UNL     1      -5.014  -1.861   1.095  1.00  0.00           C  
HETATM   20  O4  UNL     1      -2.813  -1.074   0.492  1.00  0.00           O  
HETATM   21  C14 UNL     1      -1.751  -0.437   1.117  1.00  0.00           C  
HETATM   22  O5  UNL     1      -0.647  -0.628   0.491  1.00  0.00           O  
HETATM   23  C15 UNL     1      -1.828   0.363   2.342  1.00  0.00           C  
HETATM   24  C16 UNL     1      -2.192  -0.453   3.560  1.00  0.00           C  
HETATM   25  C17 UNL     1      -2.393  -1.798   3.524  1.00  0.00           C  
HETATM   26  C18 UNL     1      -2.732  -2.442   4.693  1.00  0.00           C  
HETATM   27  C19 UNL     1      -2.874  -1.756   5.898  1.00  0.00           C  
HETATM   28  C20 UNL     1      -2.667  -0.378   5.933  1.00  0.00           C  
HETATM   29  C21 UNL     1      -2.328   0.238   4.747  1.00  0.00           C  
HETATM   30  N4  UNL     1      -0.762   1.287   2.586  1.00  0.00           N  
HETATM   31  C22 UNL     1       0.598   1.166   2.754  1.00  0.00           C  
HETATM   32  O6  UNL     1       1.299   2.119   2.222  1.00  0.00           O  
HETATM   33  C23 UNL     1       1.453   0.179   3.419  1.00  0.00           C  
HETATM   34  C24 UNL     1       0.907  -1.190   3.617  1.00  0.00           C  
HETATM   35  C25 UNL     1       2.071  -2.148   3.739  1.00  0.00           C  
HETATM   36  O7  UNL     1       2.064  -3.233   3.193  1.00  0.00           O  
HETATM   37  C26 UNL     1       3.217  -1.697   4.556  1.00  0.00           C  
HETATM   38  C27 UNL     1       3.732  -0.423   4.003  1.00  0.00           C  
HETATM   39  N5  UNL     1       2.828   0.162   2.983  1.00  0.00           N  
HETATM   40  C28 UNL     1       3.413   0.616   1.795  1.00  0.00           C  
HETATM   41  O8  UNL     1       4.532   1.239   1.923  1.00  0.00           O  
HETATM   42  C29 UNL     1       2.936   0.485   0.398  1.00  0.00           C  
HETATM   43  C30 UNL     1       3.634  -0.662  -0.247  1.00  0.00           C  
HETATM   44  C31 UNL     1       5.104  -0.604  -0.338  1.00  0.00           C  
HETATM   45  C32 UNL     1       5.748  -0.117  -1.455  1.00  0.00           C  
HETATM   46  C33 UNL     1       7.116  -0.049  -1.586  1.00  0.00           C  
HETATM   47  C34 UNL     1       7.885  -0.497  -0.532  1.00  0.00           C  
HETATM   48  N6  UNL     1       9.294  -0.431  -0.665  1.00  0.00           N  
HETATM   49  C35 UNL     1      10.022  -1.547  -1.213  1.00  0.00           C  
HETATM   50  C36 UNL     1      10.020   0.750  -0.256  1.00  0.00           C  
HETATM   51  C37 UNL     1       7.279  -0.996   0.613  1.00  0.00           C  
HETATM   52  C38 UNL     1       5.906  -1.043   0.696  1.00  0.00           C  
HETATM   53  N7  UNL     1       2.921   1.724  -0.354  1.00  0.00           N  
HETATM   54  C39 UNL     1       4.064   2.604  -0.268  1.00  0.00           C  
HETATM   55  C40 UNL     1       1.823   2.166  -1.157  1.00  0.00           C  
HETATM   56  O9  UNL     1       1.449   3.391  -1.021  1.00  0.00           O  
HETATM   57  C41 UNL     1       1.063   1.352  -2.138  1.00  0.00           C  
HETATM   58  C42 UNL     1       1.921   0.926  -3.314  1.00  0.00           C  
HETATM   59  C43 UNL     1       1.628   1.827  -4.469  1.00  0.00           C  
HETATM   60  C44 UNL     1       0.905   2.975  -3.751  1.00  0.00           C  
HETATM   61  N8  UNL     1       0.080   2.190  -2.844  1.00  0.00           N  
HETATM   62  C45 UNL     1      -1.309   2.151  -2.609  1.00  0.00           C  
HETATM   63  O10 UNL     1      -1.908   3.236  -2.427  1.00  0.00           O  
HETATM   64  H1  UNL     1      -3.868  -0.848  -3.913  1.00  0.00           H  
HETATM   65  H2  UNL     1      -2.522  -1.750  -3.170  1.00  0.00           H  
HETATM   66  H3  UNL     1      -2.656  -1.541  -5.009  1.00  0.00           H  
HETATM   67  H4  UNL     1      -2.303   0.941  -4.673  1.00  0.00           H  
HETATM   68  H5  UNL     1      -0.893   0.016  -4.140  1.00  0.00           H  
HETATM   69  H6  UNL     1      -1.729   0.257  -1.748  1.00  0.00           H  
HETATM   70  H7  UNL     1      -3.909   1.851  -3.174  1.00  0.00           H  
HETATM   71  H8  UNL     1      -4.369  -1.128  -1.622  1.00  0.00           H  
HETATM   72  H9  UNL     1      -6.654  -0.509   0.093  1.00  0.00           H  
HETATM   73  H10 UNL     1     -10.837  -0.853   0.308  1.00  0.00           H  
HETATM   74  H11 UNL     1     -12.234  -0.564  -1.657  1.00  0.00           H  
HETATM   75  H12 UNL     1     -11.196  -0.100  -3.860  1.00  0.00           H  
HETATM   76  H13 UNL     1      -7.759   0.243  -4.684  1.00  0.00           H  
HETATM   77  H14 UNL     1      -4.304   0.206   1.108  1.00  0.00           H  
HETATM   78  H15 UNL     1      -4.373  -2.631   1.529  1.00  0.00           H  
HETATM   79  H16 UNL     1      -5.684  -1.398   1.837  1.00  0.00           H  
HETATM   80  H17 UNL     1      -5.587  -2.361   0.271  1.00  0.00           H  
HETATM   81  H18 UNL     1      -2.821   0.936   2.212  1.00  0.00           H  
HETATM   82  H19 UNL     1      -2.274  -2.315   2.584  1.00  0.00           H  
HETATM   83  H20 UNL     1      -2.904  -3.510   4.725  1.00  0.00           H  
HETATM   84  H21 UNL     1      -3.138  -2.227   6.824  1.00  0.00           H  
HETATM   85  H22 UNL     1      -2.769   0.169   6.848  1.00  0.00           H  
HETATM   86  H23 UNL     1      -2.170   1.321   4.791  1.00  0.00           H  
HETATM   87  H24 UNL     1      -1.142   2.319   2.658  1.00  0.00           H  
HETATM   88  H25 UNL     1       1.551   0.574   4.519  1.00  0.00           H  
HETATM   89  H26 UNL     1       0.368  -1.325   4.578  1.00  0.00           H  
HETATM   90  H27 UNL     1       0.368  -1.519   2.745  1.00  0.00           H  
HETATM   91  H28 UNL     1       4.033  -2.477   4.531  1.00  0.00           H  
HETATM   92  H29 UNL     1       2.826  -1.604   5.602  1.00  0.00           H  
HETATM   93  H30 UNL     1       4.757  -0.508   3.691  1.00  0.00           H  
HETATM   94  H31 UNL     1       3.664   0.332   4.851  1.00  0.00           H  
HETATM   95  H32 UNL     1       1.867   0.110   0.529  1.00  0.00           H  
HETATM   96  H33 UNL     1       3.267  -0.880  -1.276  1.00  0.00           H  
HETATM   97  H34 UNL     1       3.368  -1.616   0.313  1.00  0.00           H  
HETATM   98  H35 UNL     1       5.161   0.242  -2.307  1.00  0.00           H  
HETATM   99  H36 UNL     1       7.608   0.335  -2.470  1.00  0.00           H  
HETATM  100  H37 UNL     1      10.813  -1.257  -1.913  1.00  0.00           H  
HETATM  101  H38 UNL     1      10.511  -2.080  -0.366  1.00  0.00           H  
HETATM  102  H39 UNL     1       9.343  -2.231  -1.782  1.00  0.00           H  
HETATM  103  H40 UNL     1      10.344   1.361  -1.146  1.00  0.00           H  
HETATM  104  H41 UNL     1       9.479   1.380   0.457  1.00  0.00           H  
HETATM  105  H42 UNL     1      10.994   0.420   0.203  1.00  0.00           H  
HETATM  106  H43 UNL     1       7.918  -1.342   1.430  1.00  0.00           H  
HETATM  107  H44 UNL     1       5.446  -1.437   1.599  1.00  0.00           H  
HETATM  108  H45 UNL     1       4.262   3.201  -1.210  1.00  0.00           H  
HETATM  109  H46 UNL     1       3.802   3.443   0.459  1.00  0.00           H  
HETATM  110  H47 UNL     1       5.016   2.152  -0.035  1.00  0.00           H  
HETATM  111  H48 UNL     1       0.589   0.504  -1.652  1.00  0.00           H  
HETATM  112  H49 UNL     1       1.793  -0.140  -3.590  1.00  0.00           H  
HETATM  113  H50 UNL     1       3.002   1.088  -3.040  1.00  0.00           H  
HETATM  114  H51 UNL     1       2.525   2.201  -5.001  1.00  0.00           H  
HETATM  115  H52 UNL     1       0.917   1.324  -5.152  1.00  0.00           H  
HETATM  116  H53 UNL     1       0.325   3.600  -4.458  1.00  0.00           H  
HETATM  117  H54 UNL     1       1.696   3.543  -3.260  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3   67   68
CONECT    3    4   62   69
CONECT    4    5   70
CONECT    5    6    6    7
CONECT    7    8   18   71
CONECT    8    9   72
CONECT    9   10   10   11
CONECT   11   12   12   16
CONECT   12   13
CONECT   13   14   14   73
CONECT   14   15   74
CONECT   15   16   16   75
CONECT   16   17
CONECT   17   76
CONECT   18   19   20   77
CONECT   19   78   79   80
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   30   81
CONECT   24   25   25   29
CONECT   25   26   82
CONECT   26   27   27   83
CONECT   27   28   84
CONECT   28   29   29   85
CONECT   29   86
CONECT   30   31   87
CONECT   31   32   32   33
CONECT   33   34   39   88
CONECT   34   35   89   90
CONECT   35   36   36   37
CONECT   37   38   91   92
CONECT   38   39   93   94
CONECT   39   40
CONECT   40   41   41   42
CONECT   42   43   53   95
CONECT   43   44   96   97
CONECT   44   45   45   52
CONECT   45   46   98
CONECT   46   47   47   99
CONECT   47   48   51
CONECT   48   49   50
CONECT   49  100  101  102
CONECT   50  103  104  105
CONECT   51   52   52  106
CONECT   52  107
CONECT   53   54   55
CONECT   54  108  109  110
CONECT   55   56   56   57
CONECT   57   58   61  111
CONECT   58   59  112  113
CONECT   59   60  114  115
CONECT   60   61  116  117
CONECT   61   62
CONECT   62   63   63
END

HMDB0256777
     RDKit          3D
Mikamycin B
117122  0  0  0  0  0  0  0  0999 V2000
   -2.3806   -3.6581    3.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529   -3.7726    1.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0629   -2.6666    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929   -2.8430    0.6097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275   -1.9704    0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4403   -2.3749    1.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7736   -0.6009    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2008   -0.4739    0.0114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0546    0.4739    0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5176    1.2277    1.4631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4673    0.6737    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0916    1.6628    0.9684 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3790    1.9405    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1556    1.2421   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5405    0.2319   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2029   -0.0366   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6280   -1.0512   -1.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0400   -0.2774   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478    0.8040   -1.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016   -0.0322   -0.8027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753    0.7471   -1.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859    0.5459   -2.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466    1.9877   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617    2.8988   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115    4.0005   -1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8460    4.8386   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815    4.6151    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433    3.5224    1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087    2.6926    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546    1.5685    0.5338 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191    1.9174    0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504    1.7727    2.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277    2.4645    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227    3.9923    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    4.5595   -1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402    5.5563   -1.6467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393    3.8260   -1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646    3.2251    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050    2.2290    0.4775 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4183    1.1697    1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115    1.4875    2.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709   -0.2790    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3016   -1.0999    1.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6162   -0.9414    1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9379   -1.6881   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1841   -1.6017   -0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706   -0.7632   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4565   -0.6854   -0.6960 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5173   -1.5641   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7163    0.2663   -1.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8770   -0.0282    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6033   -0.1371    1.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079   -0.6288   -0.2315 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253   -0.0693   -1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429   -1.4468   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2531   -1.2069   -1.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -2.5536    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113   -3.7070    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5655   -4.8387   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280   -4.0486   -1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0449   -3.1501   -0.5887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189   -2.9295   -0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Vernamycin b alpha	Kegg
Mikamycin b	Kegg
4-[4-(Dimethylamino)-N-methyl-L-phenylalanine]virginiamycin S1	Kegg
Streptogramin b	Kegg
Vernamycin b a	Generator
Vernamycin b α	Generator
Vernamycin balpha	MeSH
4-(4-(Dimethylamino)-N-methyl-L-phenylalanine)virginiamycin S1	MeSH
Osteogrycin b	MeSH
Synergistin b	MeSH

Chemical Formula

C₄₅H₅₄N₈O₁₀

Average Molecular Weight

866.973

Monoisotopic Molecular Weight

866.396289971

IUPAC Name

N-(3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.0⁶,¹⁰]hexacosan-15-yl)-3-hydroxypyridine-2-carboxamide

Traditional Name

pristinamycin IA

CAS Registry Number

Not Available

SMILES

CCC1NC(=O)C(NC(=O)C2=NC=CC=C2O)C(C)OC(=O)C(NC(=O)C2CC(=O)CCN2C(=O)C(CC2=CC=C(C=C2)N(C)C)N(C)C(=O)C2CCCN2C1=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56)

InChI Key

YGXCETJZBDTKRY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
3-methoxyflavonoid-skeleton
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
3-methoxychromone
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
Catechol
Alkyl aryl ether
Phenol
Pyranone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Monosaccharide
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ether
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.58	ALOGPS
logP	1.96	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.53	ChemAxon
pKa (Strongest Basic)	4.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	227.96 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	227.67 m³·mol⁻¹	ChemAxon
Polarizability	89.37 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	279.343	30932474
DeepCCS	[M-H]-	277.505	30932474
DeepCCS	[M-2H]-	311.538	30932474
DeepCCS	[M+Na]+	285.529	30932474
AllCCS	[M+H]+	286.9	32859911
AllCCS	[M+H-H2O]+	287.0	32859911
AllCCS	[M+NH4]+	286.8	32859911
AllCCS	[M+Na]+	286.8	32859911
AllCCS	[M-H]-	243.3	32859911
AllCCS	[M+Na-2H]-	248.1	32859911
AllCCS	[M+HCOO]-	253.5	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

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

C00018680

Chemspider ID

Not Available

KEGG Compound ID

C11615

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pristinamycin IA

METLIN ID

Not Available

PubChem Compound

14974

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 Mikamycin B (HMDB0256777)

MOL for HMDB0256777 (Mikamycin B)

3D MOL for HMDB0256777 (Mikamycin B)

3D SDF for HMDB0256777 (Mikamycin B)

3D-SDF for HMDB0256777 (Mikamycin B)

PDB for HMDB0256777 (Mikamycin B)

3D PDB for HMDB0256777 (Mikamycin B)

SMILES for HMDB0256777 (Mikamycin B)

INCHI for HMDB0256777 (Mikamycin B)

Structure for HMDB0256777 (Mikamycin B)

3D Structure for HMDB0256777 (Mikamycin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices