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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:58 UTC

Update Date

2022-03-07 02:52:33 UTC

HMDB ID

HMDB0030465

Secondary Accession Numbers

HMDB30465

Metabolite Identification

Common Name

Mocimycin

Description

Mocimycin, also known as delvomycin or kirromycin, belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. Based on a literature review very few articles have been published on Mocimycin.

Structure

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


  Mrv0541 02241219512D          

 57 59  0  0  0  0            999 V2000
   -3.9194   -4.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5402   -4.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847   -3.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313   -3.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9879   -3.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -3.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -2.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358   -2.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892   -1.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012    0.1163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    1.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239    1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252    1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490    1.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271    2.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    4.1521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710    3.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    2.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131    2.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785    2.0565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785    4.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904    4.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565    3.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326    3.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0652    2.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943   -1.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044   -1.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805   -1.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792   -0.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553   -0.8924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753    4.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533    3.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294    3.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402    2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1521    1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620    1.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426    0.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326   -0.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917    1.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470    1.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710    0.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0390    0.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151    0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697   -4.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131   -3.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -4.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797   -0.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231    0.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231    0.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773    1.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390   -2.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151   -2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924   -3.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163   -3.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 48  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 55  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 22 23  2  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 33  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 53  1  0  0  0  0
 40 41  1  0  0  0  0
 40 51  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 52  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 56  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

HMDB0030465
     RDKit          3D
Mocimycin
117119  0  0  0  0  0  0  0  0999 V2000
   10.2644   -3.6388   -3.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9347   -2.6352   -4.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8276   -1.3699   -3.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0695   -0.9851   -2.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9181    0.2656   -2.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1514    0.6965   -1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9978   -0.0793   -1.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477    0.0839    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4085    1.4797    0.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9217   -0.2794   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859   -1.6497   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803   -2.7959    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204    0.1597    1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6849    0.7890    2.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7549   -0.1461    1.2312 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304    0.2660    2.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399    1.7346    2.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324    2.4287    2.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026    1.8872    2.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5461    2.7078    2.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603    4.1536    2.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938    2.0871    1.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903    0.7525    2.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513    0.4616    3.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498    2.4557    0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304    3.9145    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949    1.6425    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3960    2.0634   -0.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4706    1.1405   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2300    1.2582   -2.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4620    0.7956   -2.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0776    0.1571   -1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3543   -0.3194   -1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9399   -0.9446    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1977   -1.4545    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5072   -2.0413    1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0826   -1.2889   -1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6085   -0.5181   -1.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3959   -1.7708   -1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1515   -2.6394   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7413   -3.2234    0.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4486   -2.9682   -1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9941   -2.4501   -2.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2530   -1.6088   -2.8565 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0258   -1.2699   -2.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3606   -0.4524   -3.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7863   -0.2056   -0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4543   -0.7793   -1.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071    0.2014    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058    0.1507   -0.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1953   -0.6482    1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7513   -1.8045    0.5486 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118    0.2607    1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0277    1.2759    2.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9895    0.7427    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4421    2.1844    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2896   -0.0199   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1965   -3.4492   -3.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8354   -3.6074   -2.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4675   -4.6683   -3.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5027   -2.9731   -5.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3006   -0.6261   -4.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5811   -1.7423   -2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192    1.0041   -2.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7738    1.7332   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0274    1.9972   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259    0.4042   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809   -1.7599   -0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393   -1.7660   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053   -3.5386    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7400   -3.4152   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3419   -2.5901    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422   -0.6798    0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579   -0.1648    3.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344   -0.1260    2.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9024    2.2756    2.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    3.5232    2.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549    0.8254    2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832    4.4272    3.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560    4.6362    1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357    4.6736    2.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087    2.5727    2.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602    1.0026    4.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621   -0.6223    3.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327    0.6323    3.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592    2.1836   -0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664    4.3810    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4931    3.9698   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949    4.4286    0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5361    1.6811    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0792    1.4028    0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7799    1.7366   -2.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9860    0.9028   -3.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5738    0.0386   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7526   -0.1649   -2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3328   -1.0223    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4558   -1.7087    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7529   -1.6549    2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4194   -3.1312    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8620   -3.7995    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0407   -3.6587   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9841   -2.6847   -2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6460   -1.1905   -3.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3630   -0.8845    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2976   -1.0752   -2.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3674   -0.4659    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57117  1  0
M  END


  Mrv0541 02241219512D          

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 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030465

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C(=O)NC\C=C/C=C(\C)C(OC)C(C)C1OC(\C=C/C=C/C=C(/C)C(=O)C2=C(O)C=CNC2=O)C(O)C1O)C1(O)OC(\C=C\C=C/C)C(C)(C)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H60N2O12/c1-9-11-13-21-31-42(6,7)38(50)39(51)43(54,57-31)28(10-2)40(52)44-23-17-16-19-26(4)36(55-8)27(5)37-35(49)34(48)30(56-37)20-15-12-14-18-25(3)33(47)32-29(46)22-24-45-41(32)53/h9,11-22,24,27-28,30-31,34-39,48-51,54H,10,23H2,1-8H3,(H,44,52)(H2,45,46,53)/b11-9-,14-12+,17-16-,20-15-,21-13+,25-18-,26-19+

> <INCHI_KEY>
HMSYAPGFKGSXAJ-RJRFLOHHSA-N

> <FORMULA>
C43H60N2O12

> <MOLECULAR_WEIGHT>
796.9427

> <EXACT_MASS>
796.414625394

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
85.9091641936607

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2Z,4E)-7-{3,4-dihydroxy-5-[(1Z,3E,5Z)-7-(4-hydroxy-2-oxo-1,2-dihydropyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl}-6-methoxy-5-methylocta-2,4-dien-1-yl]-2-{2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl}butanamide

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.273888497666663

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.411942424292722

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.115957644445981

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4466429581990594

> <JCHEM_POLAR_SURFACE_AREA>
224.33999999999992

> <JCHEM_REFRACTIVITY>
222.8806

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2Z,4E)-7-{3,4-dihydroxy-5-[(1Z,3E,5Z)-7-(4-hydroxy-2-oxo-1H-pyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl}-6-methoxy-5-methylocta-2,4-dien-1-yl]-2-{2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl}butanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030465
     RDKit          3D
Mocimycin
117119  0  0  0  0  0  0  0  0999 V2000
   10.2644   -3.6388   -3.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9347   -2.6352   -4.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8276   -1.3699   -3.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0695   -0.9851   -2.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9181    0.2656   -2.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1514    0.6965   -1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9978   -0.0793   -1.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477    0.0839    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4085    1.4797    0.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9217   -0.2794   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859   -1.6497   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1204    0.1597    1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6849    0.7890    2.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5026    1.8872    2.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7863   -0.2056   -0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4543   -0.7793   -1.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071    0.2014    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058    0.1507   -0.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1953   -0.6482    1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7513   -1.8045    0.5486 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118    0.2607    1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0277    1.2759    2.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9895    0.7427    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4421    2.1844    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2896   -0.0199   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1965   -3.4492   -3.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8354   -3.6074   -2.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4675   -4.6683   -3.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5027   -2.9731   -5.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3006   -0.6261   -4.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5811   -1.7423   -2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192    1.0041   -2.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7738    1.7332   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0274    1.9972   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4809   -1.7599   -0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393   -1.7660   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053   -3.5386    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7400   -3.4152   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3419   -2.5901    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422   -0.6798    0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579   -0.1648    3.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344   -0.1260    2.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9024    2.2756    2.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    3.5232    2.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549    0.8254    2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832    4.4272    3.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560    4.6362    1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357    4.6736    2.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087    2.5727    2.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602    1.0026    4.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621   -0.6223    3.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327    0.6323    3.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592    2.1836   -0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664    4.3810    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4931    3.9698   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949    4.4286    0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5361    1.6811    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0792    1.4028    0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7799    1.7366   -2.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9860    0.9028   -3.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5738    0.0386   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7526   -0.1649   -2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3328   -1.0223    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4558   -1.7087    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7529   -1.6549    2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4194   -3.1312    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8620   -3.7995    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0407   -3.6587   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9841   -2.6847   -2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6460   -1.1905   -3.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3630   -0.8845    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2976   -1.0752   -2.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3674   -0.4659    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6795   -0.0347   -1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060   -0.7858    2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1774   -2.3692    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1610   -0.3606    1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3199    0.9762    2.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3855    2.3951   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5670    2.3565    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6841    2.8824   -0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7731    0.3832   -1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9645    0.1655    0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0387   -1.0810   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.316  -8.909   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.475  -7.895   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.185  -6.302   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.592  -5.868   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.577  -6.881   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.984  -6.446   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.839  -4.998   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.680  -3.983   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.273  -3.549   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -3.549   0.217   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -4.853   1.086   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.853   2.680   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.405   3.259   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.100   2.244   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.651   2.824   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.797   4.273   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.376   7.751   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       0.506   6.446   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.376   5.288   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.824   5.143   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.693   3.839   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.693   8.909   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.969   7.606   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.839   6.302   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.288   5.868   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.722   4.419   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.363  -2.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.942  -1.954   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.390  -2.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.695  -1.376   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.143  -1.666   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.301   8.331   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.446   6.736   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.895   6.302   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.475   4.853   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.751   3.549   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.329   2.100   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.315   0.942   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.866   0.796   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.852  -0.361   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.288  -1.810   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.665   3.405   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.954   1.956   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.506   1.666   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.073   0.217   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.522   0.073   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.810  -8.765   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.824  -7.461   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.839  -8.619   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.389  -0.796   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       3.403   0.217   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.403   1.666   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.998   2.100   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -0.073  -4.563   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -1.522  -4.853   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.666  -6.446   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -0.217  -7.026   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   48                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   29   55                                             
CONECT    9    8                                                            
CONECT   10   11   30                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   44                                                  
CONECT   16   15                                                            
CONECT   17   18   23                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   17   22   24                                                  
CONECT   24   20   23   25                                                  
CONECT   25   24   26   33                                                  
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   27   29                                                       
CONECT   29    8   28   30                                                  
CONECT   30   10   29   31                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   25   32   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   53                                                  
CONECT   40   39   41   51                                                  
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43   42   44   52                                                  
CONECT   44   15   43   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   48                                                            
CONECT   48    6   47   49   56                                             
CONECT   49   48                                                            
CONECT   50   51                                                            
CONECT   51   40   50   52                                                  
CONECT   52   43   51   53                                                  
CONECT   53   39   52                                                       
CONECT   54   55                                                            
CONECT   55    8   54   56                                                  
CONECT   56   48   55   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

COMPND    HMDB0030465
HETATM    1  C1  UNL     1      10.264  -3.639  -3.370  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.935  -2.635  -4.235  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.828  -1.370  -3.914  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.070  -0.985  -2.741  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.918   0.266  -2.352  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.151   0.696  -1.158  1.00  0.00           C  
HETATM    7  O1  UNL     1       7.998  -0.079  -1.104  1.00  0.00           O  
HETATM    8  C7  UNL     1       7.348   0.084   0.128  1.00  0.00           C  
HETATM    9  O2  UNL     1       7.409   1.480   0.459  1.00  0.00           O  
HETATM   10  C8  UNL     1       5.922  -0.279  -0.015  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.586  -1.650  -0.447  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.980  -2.796   0.398  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.120   0.160   1.166  1.00  0.00           C  
HETATM   14  O3  UNL     1       5.685   0.789   2.068  1.00  0.00           O  
HETATM   15  N1  UNL     1       3.755  -0.146   1.231  1.00  0.00           N  
HETATM   16  C12 UNL     1       2.930   0.266   2.375  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.940   1.735   2.478  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.832   2.429   2.404  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.503   1.887   2.221  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.546   2.708   2.162  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.360   4.154   2.281  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.894   2.087   1.967  1.00  0.00           C  
HETATM   23  O4  UNL     1      -1.890   0.752   2.274  1.00  0.00           O  
HETATM   24  C19 UNL     1      -2.551   0.462   3.473  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.550   2.456   0.694  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.830   3.914   0.494  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.795   1.643   0.453  1.00  0.00           C  
HETATM   28  O5  UNL     1      -4.396   2.063  -0.774  1.00  0.00           O  
HETATM   29  C23 UNL     1      -5.471   1.141  -0.808  1.00  0.00           C  
HETATM   30  C24 UNL     1      -6.230   1.258  -2.059  1.00  0.00           C  
HETATM   31  C25 UNL     1      -7.462   0.796  -2.157  1.00  0.00           C  
HETATM   32  C26 UNL     1      -8.078   0.157  -1.004  1.00  0.00           C  
HETATM   33  C27 UNL     1      -9.354  -0.319  -1.113  1.00  0.00           C  
HETATM   34  C28 UNL     1      -9.940  -0.945   0.037  1.00  0.00           C  
HETATM   35  C29 UNL     1     -11.198  -1.454   0.084  1.00  0.00           C  
HETATM   36  C30 UNL     1     -11.507  -2.041   1.415  1.00  0.00           C  
HETATM   37  C31 UNL     1     -12.083  -1.289  -1.012  1.00  0.00           C  
HETATM   38  O6  UNL     1     -11.609  -0.518  -1.971  1.00  0.00           O  
HETATM   39  C32 UNL     1     -13.396  -1.771  -1.332  1.00  0.00           C  
HETATM   40  C33 UNL     1     -14.151  -2.639  -0.598  1.00  0.00           C  
HETATM   41  O7  UNL     1     -13.741  -3.223   0.522  1.00  0.00           O  
HETATM   42  C34 UNL     1     -15.449  -2.968  -1.020  1.00  0.00           C  
HETATM   43  C35 UNL     1     -15.994  -2.450  -2.149  1.00  0.00           C  
HETATM   44  N2  UNL     1     -15.253  -1.609  -2.856  1.00  0.00           N  
HETATM   45  C36 UNL     1     -14.026  -1.270  -2.497  1.00  0.00           C  
HETATM   46  O8  UNL     1     -13.361  -0.452  -3.223  1.00  0.00           O  
HETATM   47  C37 UNL     1      -4.786  -0.206  -0.642  1.00  0.00           C  
HETATM   48  O9  UNL     1      -4.454  -0.779  -1.853  1.00  0.00           O  
HETATM   49  C38 UNL     1      -3.507   0.201   0.091  1.00  0.00           C  
HETATM   50  O10 UNL     1      -2.406   0.151  -0.762  1.00  0.00           O  
HETATM   51  C39 UNL     1       8.195  -0.648   1.110  1.00  0.00           C  
HETATM   52  O11 UNL     1       8.751  -1.804   0.549  1.00  0.00           O  
HETATM   53  C40 UNL     1       9.412   0.261   1.335  1.00  0.00           C  
HETATM   54  O12 UNL     1       9.028   1.276   2.202  1.00  0.00           O  
HETATM   55  C41 UNL     1       9.990   0.743   0.052  1.00  0.00           C  
HETATM   56  C42 UNL     1      10.442   2.184   0.260  1.00  0.00           C  
HETATM   57  C43 UNL     1      11.290  -0.020  -0.248  1.00  0.00           C  
HETATM   58  H1  UNL     1       9.196  -3.449  -3.242  1.00  0.00           H  
HETATM   59  H2  UNL     1      10.835  -3.607  -2.396  1.00  0.00           H  
HETATM   60  H3  UNL     1      10.468  -4.668  -3.777  1.00  0.00           H  
HETATM   61  H4  UNL     1      11.503  -2.973  -5.120  1.00  0.00           H  
HETATM   62  H5  UNL     1      11.301  -0.626  -4.520  1.00  0.00           H  
HETATM   63  H6  UNL     1       9.581  -1.742  -2.126  1.00  0.00           H  
HETATM   64  H7  UNL     1      10.419   1.004  -2.998  1.00  0.00           H  
HETATM   65  H8  UNL     1       8.774   1.733  -1.419  1.00  0.00           H  
HETATM   66  H9  UNL     1       7.027   1.997  -0.305  1.00  0.00           H  
HETATM   67  H10 UNL     1       5.526   0.404  -0.852  1.00  0.00           H  
HETATM   68  H11 UNL     1       4.481  -1.760  -0.685  1.00  0.00           H  
HETATM   69  H12 UNL     1       6.039  -1.766  -1.494  1.00  0.00           H  
HETATM   70  H13 UNL     1       5.105  -3.539   0.486  1.00  0.00           H  
HETATM   71  H14 UNL     1       6.740  -3.415  -0.135  1.00  0.00           H  
HETATM   72  H15 UNL     1       6.342  -2.590   1.403  1.00  0.00           H  
HETATM   73  H16 UNL     1       3.242  -0.680   0.477  1.00  0.00           H  
HETATM   74  H17 UNL     1       3.458  -0.165   3.278  1.00  0.00           H  
HETATM   75  H18 UNL     1       1.934  -0.126   2.260  1.00  0.00           H  
HETATM   76  H19 UNL     1       3.902   2.276   2.622  1.00  0.00           H  
HETATM   77  H20 UNL     1       1.963   3.523   2.494  1.00  0.00           H  
HETATM   78  H21 UNL     1       0.355   0.825   2.132  1.00  0.00           H  
HETATM   79  H22 UNL     1       0.283   4.427   3.169  1.00  0.00           H  
HETATM   80  H23 UNL     1       0.156   4.636   1.427  1.00  0.00           H  
HETATM   81  H24 UNL     1      -1.336   4.674   2.524  1.00  0.00           H  
HETATM   82  H25 UNL     1      -2.509   2.573   2.807  1.00  0.00           H  
HETATM   83  H26 UNL     1      -2.060   1.003   4.328  1.00  0.00           H  
HETATM   84  H27 UNL     1      -2.362  -0.622   3.663  1.00  0.00           H  
HETATM   85  H28 UNL     1      -3.633   0.632   3.441  1.00  0.00           H  
HETATM   86  H29 UNL     1      -1.859   2.184  -0.184  1.00  0.00           H  
HETATM   87  H30 UNL     1      -3.366   4.381   1.332  1.00  0.00           H  
HETATM   88  H31 UNL     1      -3.493   3.970  -0.427  1.00  0.00           H  
HETATM   89  H32 UNL     1      -1.895   4.429   0.220  1.00  0.00           H  
HETATM   90  H33 UNL     1      -4.536   1.681   1.253  1.00  0.00           H  
HETATM   91  H34 UNL     1      -6.079   1.403   0.080  1.00  0.00           H  
HETATM   92  H35 UNL     1      -5.780   1.737  -2.939  1.00  0.00           H  
HETATM   93  H36 UNL     1      -7.986   0.903  -3.099  1.00  0.00           H  
HETATM   94  H37 UNL     1      -7.574   0.039  -0.059  1.00  0.00           H  
HETATM   95  H38 UNL     1      -9.753  -0.165  -2.094  1.00  0.00           H  
HETATM   96  H39 UNL     1      -9.333  -1.022   0.938  1.00  0.00           H  
HETATM   97  H40 UNL     1     -12.456  -1.709   1.829  1.00  0.00           H  
HETATM   98  H41 UNL     1     -10.753  -1.655   2.202  1.00  0.00           H  
HETATM   99  H42 UNL     1     -11.419  -3.131   1.381  1.00  0.00           H  
HETATM  100  H43 UNL     1     -13.862  -3.800   1.224  1.00  0.00           H  
HETATM  101  H44 UNL     1     -16.041  -3.659  -0.427  1.00  0.00           H  
HETATM  102  H45 UNL     1     -16.984  -2.685  -2.492  1.00  0.00           H  
HETATM  103  H46 UNL     1     -15.646  -1.190  -3.735  1.00  0.00           H  
HETATM  104  H47 UNL     1      -5.363  -0.884   0.001  1.00  0.00           H  
HETATM  105  H48 UNL     1      -5.298  -1.075  -2.293  1.00  0.00           H  
HETATM  106  H49 UNL     1      -3.367  -0.466   0.944  1.00  0.00           H  
HETATM  107  H50 UNL     1      -2.679  -0.035  -1.688  1.00  0.00           H  
HETATM  108  H51 UNL     1       7.706  -0.786   2.069  1.00  0.00           H  
HETATM  109  H52 UNL     1       9.177  -2.369   1.229  1.00  0.00           H  
HETATM  110  H53 UNL     1      10.161  -0.361   1.860  1.00  0.00           H  
HETATM  111  H54 UNL     1       8.320   0.976   2.825  1.00  0.00           H  
HETATM  112  H55 UNL     1      11.386   2.395  -0.286  1.00  0.00           H  
HETATM  113  H56 UNL     1      10.567   2.356   1.347  1.00  0.00           H  
HETATM  114  H57 UNL     1       9.684   2.882  -0.179  1.00  0.00           H  
HETATM  115  H58 UNL     1      11.773   0.383  -1.160  1.00  0.00           H  
HETATM  116  H59 UNL     1      11.964   0.166   0.624  1.00  0.00           H  
HETATM  117  H60 UNL     1      11.039  -1.081  -0.362  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3    3   61
CONECT    3    4   62
CONECT    4    5    5   63
CONECT    5    6   64
CONECT    6    7   55   65
CONECT    7    8
CONECT    8    9   10   51
CONECT    9   66
CONECT   10   11   13   67
CONECT   11   12   68   69
CONECT   12   70   71   72
CONECT   13   14   14   15
CONECT   15   16   73
CONECT   16   17   74   75
CONECT   17   18   18   76
CONECT   18   19   77
CONECT   19   20   20   78
CONECT   20   21   22
CONECT   21   79   80   81
CONECT   22   23   25   82
CONECT   23   24
CONECT   24   83   84   85
CONECT   25   26   27   86
CONECT   26   87   88   89
CONECT   27   28   49   90
CONECT   28   29
CONECT   29   30   47   91
CONECT   30   31   31   92
CONECT   31   32   93
CONECT   32   33   33   94
CONECT   33   34   95
CONECT   34   35   35   96
CONECT   35   36   37
CONECT   36   97   98   99
CONECT   37   38   38   39
CONECT   39   40   40   45
CONECT   40   41   42
CONECT   41  100
CONECT   42   43   43  101
CONECT   43   44  102
CONECT   44   45  103
CONECT   45   46   46
CONECT   47   48   49  104
CONECT   48  105
CONECT   49   50  106
CONECT   50  107
CONECT   51   52   53  108
CONECT   52  109
CONECT   53   54   55  110
CONECT   54  111
CONECT   55   56   57
CONECT   56  112  113  114
CONECT   57  115  116  117
END

HMDB0030465
     RDKit          3D
Mocimycin
117119  0  0  0  0  0  0  0  0999 V2000
   10.2644   -3.6388   -3.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9347   -2.6352   -4.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8276   -1.3699   -3.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0695   -0.9851   -2.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9181    0.2656   -2.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1514    0.6965   -1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9978   -0.0793   -1.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477    0.0839    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4085    1.4797    0.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9217   -0.2794   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859   -1.6497   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803   -2.7959    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204    0.1597    1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6849    0.7890    2.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7549   -0.1461    1.2312 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304    0.2660    2.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399    1.7346    2.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324    2.4287    2.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026    1.8872    2.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5461    2.7078    2.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603    4.1536    2.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938    2.0871    1.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903    0.7525    2.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513    0.4616    3.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498    2.4557    0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304    3.9145    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949    1.6425    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3960    2.0634   -0.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4706    1.1405   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2300    1.2582   -2.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4620    0.7956   -2.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0776    0.1571   -1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3543   -0.3194   -1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9399   -0.9446    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1977   -1.4545    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5072   -2.0413    1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0826   -1.2889   -1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6085   -0.5181   -1.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3959   -1.7708   -1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1515   -2.6394   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7413   -3.2234    0.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4486   -2.9682   -1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9941   -2.4501   -2.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2530   -1.6088   -2.8565 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0258   -1.2699   -2.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3606   -0.4524   -3.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7863   -0.2056   -0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4543   -0.7793   -1.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071    0.2014    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058    0.1507   -0.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1953   -0.6482    1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7513   -1.8045    0.5486 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118    0.2607    1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0277    1.2759    2.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9895    0.7427    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4421    2.1844    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2896   -0.0199   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1965   -3.4492   -3.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8354   -3.6074   -2.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4675   -4.6683   -3.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5027   -2.9731   -5.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3006   -0.6261   -4.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5811   -1.7423   -2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192    1.0041   -2.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7738    1.7332   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0274    1.9972   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259    0.4042   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809   -1.7599   -0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393   -1.7660   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053   -3.5386    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7400   -3.4152   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3419   -2.5901    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422   -0.6798    0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579   -0.1648    3.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344   -0.1260    2.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9024    2.2756    2.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    3.5232    2.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549    0.8254    2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832    4.4272    3.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560    4.6362    1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357    4.6736    2.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087    2.5727    2.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602    1.0026    4.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621   -0.6223    3.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327    0.6323    3.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592    2.1836   -0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664    4.3810    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4931    3.9698   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949    4.4286    0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5361    1.6811    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0792    1.4028    0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7799    1.7366   -2.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9860    0.9028   -3.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5738    0.0386   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7526   -0.1649   -2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3328   -1.0223    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4558   -1.7087    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7529   -1.6549    2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4194   -3.1312    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8620   -3.7995    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0407   -3.6587   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9841   -2.6847   -2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6460   -1.1905   -3.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3630   -0.8845    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2976   -1.0752   -2.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3674   -0.4659    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6795   -0.0347   -1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060   -0.7858    2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1774   -2.3692    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1610   -0.3606    1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3199    0.9762    2.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3855    2.3951   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5670    2.3565    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6841    2.8824   -0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7731    0.3832   -1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9645    0.1655    0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0387   -1.0810   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
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 15 16  1  0
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 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
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 22 25  1  0
 25 26  1  0
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  8 51  1  0
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  1 59  1  0
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  5 64  1  0
  6 65  1  0
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 48105  1  0
 49106  1  0
 50107  1  0
 51108  1  0
 52109  1  0
 53110  1  0
 54111  1  0
 56112  1  0
 56113  1  0
 56114  1  0
 57115  1  0
 57116  1  0
 57117  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Antibiotic myc 8003	HMDB
Delvomycin	HMDB
Kirromycin	HMDB
MYC 8003	HMDB
N-[(2Z,4E)-7-{5-[(1Z,3E,5Z)-7-(2,4-dihydroxypyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]-3,4-dihydroxyoxolan-2-yl}-6-methoxy-5-methylocta-2,4-dien-1-yl]-2-{2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl}butanimidate	HMDB

Chemical Formula

C₄₃H₆₀N₂O₁₂

Average Molecular Weight

796.9427

Monoisotopic Molecular Weight

796.414625394

IUPAC Name

N-[(2Z,4E)-7-{3,4-dihydroxy-5-[(1Z,3E,5Z)-7-(4-hydroxy-2-oxo-1,2-dihydropyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl}-6-methoxy-5-methylocta-2,4-dien-1-yl]-2-{2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl}butanamide

Traditional Name

N-[(2Z,4E)-7-{3,4-dihydroxy-5-[(1Z,3E,5Z)-7-(4-hydroxy-2-oxo-1H-pyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl}-6-methoxy-5-methylocta-2,4-dien-1-yl]-2-{2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl}butanamide

CAS Registry Number

50935-71-2

SMILES

CCC(C(=O)NC\C=C/C=C(\C)C(OC)C(C)C1OC(\C=C/C=C/C=C(/C)C(=O)C2=C(O)C=CNC2=O)C(O)C1O)C1(O)OC(\C=C\C=C/C)C(C)(C)C(O)C1O

InChI Identifier

InChI=1S/C43H60N2O12/c1-9-11-13-21-31-42(6,7)38(50)39(51)43(54,57-31)28(10-2)40(52)44-23-17-16-19-26(4)36(55-8)27(5)37-35(49)34(48)30(56-37)20-15-12-14-18-25(3)33(47)32-29(46)22-24-45-41(32)53/h9,11-22,24,27-28,30-31,34-39,48-51,54H,10,23H2,1-8H3,(H,44,52)(H2,45,46,53)/b11-9-,14-12+,17-16-,20-15-,21-13+,25-18-,26-19+

InChI Key

HMSYAPGFKGSXAJ-RJRFLOHHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

C-glycosyl compound
Aryl ketone
Pyridinone
Hydroxypyridine
Dihydropyridine
Monosaccharide
N-acyl-amine
Oxane
Hydropyridine
Pyridine
Alpha-branched alpha,beta-unsaturated-ketone
Fatty acyl
Fatty amide
Alpha,beta-unsaturated ketone
Tetrahydrofuran
Vinylogous acid
Vinylogous amide
Acryloyl-group
Enone
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Ketone
Hemiacetal
Lactam
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Ether
Azacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Organic oxide
Organic nitrogen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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
Water Solubility	0.0067 g/L	ALOGPS
logP	3.79	ALOGPS
logP	3.27	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	8.12	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	224.34 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	222.88 m³·mol⁻¹	ChemAxon
Polarizability	85.91 Å³	ChemAxon
Number of Rings	3	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]+	273.374	30932474
DeepCCS	[M-H]-	271.549	30932474
DeepCCS	[M-2H]-	305.307	30932474
DeepCCS	[M+Na]+	279.082	30932474
AllCCS	[M+H]+	284.2	32859911
AllCCS	[M+H-H2O]+	283.6	32859911
AllCCS	[M+NH4]+	284.7	32859911
AllCCS	[M+Na]+	284.8	32859911
AllCCS	[M-H]-	277.9	32859911
AllCCS	[M+Na-2H]-	284.6	32859911
AllCCS	[M+HCOO]-	292.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.08 minutes	32390414
Predicted by Siyang on May 30, 2022	19.9319 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.63 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4612.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	146.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	226.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	152.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	161.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	851.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	641.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	106.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1743.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	868.6 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	2071.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	599.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	623.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	123.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	130.8 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	10.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mocimycin	CCC(C(=O)NC\C=C/C=C(\C)C(OC)C(C)C1OC(\C=C/C=C/C=C(/C)C(=O)C2=C(O)C=CNC2=O)C(O)C1O)C1(O)OC(\C=C\C=C/C)C(C)(C)C(O)C1O	7354.9	Standard polar	33892256
Mocimycin	CCC(C(=O)NC\C=C/C=C(\C)C(OC)C(C)C1OC(\C=C/C=C/C=C(/C)C(=O)C2=C(O)C=CNC2=O)C(O)C1O)C1(O)OC(\C=C\C=C/C)C(C)(C)C(O)C1O	4432.6	Standard non polar	33892256
Mocimycin	CCC(C(=O)NC\C=C/C=C(\C)C(OC)C(C)C1OC(\C=C/C=C/C=C(/C)C(=O)C2=C(O)C=CNC2=O)C(O)C1O)C1(O)OC(\C=C\C=C/C)C(C)(C)C(O)C1O	5937.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mocimycin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0umi-1792300400-05e7204e00ed1235fa99	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mocimycin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mocimycin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mocimycin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mocimycin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mocimycin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mocimycin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mocimycin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mocimycin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mocimycin 10V, Positive-QTOF	splash10-004i-6900100600-4ed4abcd048571ff6303	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mocimycin 20V, Positive-QTOF	splash10-004i-9812603500-8d81c6818afbd3ff6e9c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mocimycin 40V, Positive-QTOF	splash10-0fb9-9200200000-765355c22641a045da8a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mocimycin 10V, Negative-QTOF	splash10-00e9-0900000100-def94f4a3906a465c7fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mocimycin 20V, Negative-QTOF	splash10-03di-1900010100-c49539c4ef557c31936f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mocimycin 40V, Negative-QTOF	splash10-0229-4900000000-6662d04e7c9314c4a7ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mocimycin 10V, Negative-QTOF	splash10-000y-0059020400-5abd2fdb7375654397c4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mocimycin 20V, Negative-QTOF	splash10-0ufr-0192100200-14777234bc8dbf232d48	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mocimycin 40V, Negative-QTOF	splash10-0f76-5292180100-a9ae6ced3dc2cfba2ffb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mocimycin 10V, Positive-QTOF	splash10-0002-0343900500-4dd919e872e55e03ea3f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mocimycin 20V, Positive-QTOF	splash10-00bj-1450621900-417071d2bd3631ed798f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mocimycin 40V, Positive-QTOF	splash10-0019-3970300000-37c697ca4f0325dc8703	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002334

KNApSAcK ID

Not Available

Chemspider ID

35013204

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

137185902

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Mocimycin (HMDB0030465)

MOL for HMDB0030465 (Mocimycin)

3D MOL for HMDB0030465 (Mocimycin)

3D SDF for HMDB0030465 (Mocimycin)

3D-SDF for HMDB0030465 (Mocimycin)

PDB for HMDB0030465 (Mocimycin)

3D PDB for HMDB0030465 (Mocimycin)

SMILES for HMDB0030465 (Mocimycin)

INCHI for HMDB0030465 (Mocimycin)

Structure for HMDB0030465 (Mocimycin)

3D Structure for HMDB0030465 (Mocimycin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra