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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 00:00:56 UTC

Update Date

2021-09-24 00:00:56 UTC

HMDB ID

HMDB0303181

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Annomuricatin A

Description

6-benzyl-1,4,7,10,13-pentahydroxy-12-(hydroxymethyl)-15-methyl-9-(propan-2-yl)-3H,6H,9H,12H,15H,16H,18H,19H,20H,20aH-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Based on a literature review very few articles have been published on 6-benzyl-1,4,7,10,13-pentahydroxy-12-(hydroxymethyl)-15-methyl-9-(propan-2-yl)-3H,6H,9H,12H,15H,16H,18H,19H,20H,20aH-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one.

Structure

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

  Mrv1533004241515322D          

 40 42  0  0  0  0            999 V2000
    9.8744   -2.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4382   -1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8266   -0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6137   -1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1775   -0.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5659   -0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3904   -0.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1297    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5180    1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3426    1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7309    2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5554    2.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9916    1.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6033    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7787    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051    0.6143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8689    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    2.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0444    1.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561    0.5590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315    0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3953    1.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -0.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424   -0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837   -1.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2345   -1.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793   -0.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910   -1.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665   -1.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   -3.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7517   -2.2973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1879   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996   -3.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0124   -2.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2732   -3.6425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4008   -2.2420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6615   -2.9147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 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
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 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  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
  4 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END

HMDB0303181
     RDKit          3D
Annomuricatin A
 78 80  0  0  0  0  0  0  0  0999 V2000
   -5.2426   -2.2512    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6220   -1.0141    1.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483   -1.2810    1.8310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640   -2.2326    1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0271   -3.0937    2.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779   -2.4518    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979   -2.0023   -0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -2.1164   -2.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163   -1.5947    0.4614 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148   -1.8519    0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183   -1.5312    1.9043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100   -2.3995   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348   -3.2171   -1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622   -4.4909   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1064   -3.6663   -1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -1.4238   -0.3838 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299   -0.1660    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3554    0.0886    0.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436    0.9410    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407    2.0640   -0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9686    2.6168   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    2.1075   -0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3596    2.6211   -0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4252    3.6798    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771    4.1970    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430    3.6720    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2226    1.4427    1.6128 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027    1.6813    2.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981    1.4117    3.5243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964    2.2571    1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261    1.6597    2.0670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133    1.9027    1.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264    2.0393    2.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130    2.0308    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208    2.0479   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1339    2.1496   -2.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4507    1.6050   -1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2341    1.1344   -0.2083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9190    0.1108    0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2315    0.1758    0.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2672   -2.0731   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2674   -2.4492    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6168   -3.1189    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3536   -0.9038    2.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792   -0.6430    2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375   -3.5327    0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890   -2.7507   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082   -0.9755   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002   -1.6152   -2.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215   -0.5564    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452   -3.1328    0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -2.6221   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104   -4.5513    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224   -5.4065   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -4.4112   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552   -3.0285   -2.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406   -4.7183   -2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058   -3.7540   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530   -1.7268   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    0.6298   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    2.8928   -0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872    1.7007   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942    1.2737   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2426    2.2010   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4115    4.0611    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818    5.0208    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339    4.0662    0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232    1.6304    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564    2.0216    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1693    3.3419    1.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208    0.9557    2.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6746    3.0876    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176    1.1560   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178    2.9918   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2929    3.2301   -2.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189    1.6161   -2.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7487    0.8346   -2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2455    2.4062   -1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39  2  1  0
 26 21  1  0
 38 34  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 22 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 34 72  1  0
 35 73  1  0
 35 74  1  0
 36 75  1  0
 36 76  1  0
 37 77  1  0
 37 78  1  0
M  END

  Mrv1533004241515322D          

 40 42  0  0  0  0            999 V2000
    9.8744   -2.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4382   -1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8266   -0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6137   -1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1775   -0.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5659   -0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3904   -0.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1297    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5180    1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3426    1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7309    2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5554    2.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9916    1.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6033    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7787    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051    0.6143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8689    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    2.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0444    1.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561    0.5590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315    0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3953    1.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -0.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424   -0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837   -1.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2345   -1.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793   -0.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910   -1.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665   -1.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   -3.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7517   -2.2973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1879   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996   -3.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0124   -2.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2732   -3.6425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4008   -2.2420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6615   -2.9147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 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
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 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  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
  4 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303181

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C(=O)C(C)NC(=O)C(CO)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H38N6O7/c1-15(2)22-26(39)31-19(14-34)24(37)29-16(3)27(40)33-11-7-10-20(33)25(38)28-13-21(35)30-18(23(36)32-22)12-17-8-5-4-6-9-17/h4-6,8-9,15-16,18-20,22,34H,7,10-14H2,1-3H3,(H,28,38)(H,29,37)(H,30,35)(H,31,39)(H,32,36)

> <INCHI_KEY>
NTRKFALVAIXZGY-UHFFFAOYSA-N

> <FORMULA>
C27H38N6O7

> <MOLECULAR_WEIGHT>
558.636

> <EXACT_MASS>
558.280197588

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
57.02403014602636

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-benzyl-12-(hydroxymethyl)-15-methyl-9-(propan-2-yl)-icosahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecane-1,4,7,10,13,16-hexone

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-2.0183010263333343

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.872230094510646

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.389289857796024

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8443993996342805

> <JCHEM_POLAR_SURFACE_AREA>
186.04

> <JCHEM_REFRACTIVITY>
142.1379

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-benzyl-12-(hydroxymethyl)-9-isopropyl-15-methyl-tetradecahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecane-1,4,7,10,13,16-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303181
     RDKit          3D
Annomuricatin A
 78 80  0  0  0  0  0  0  0  0999 V2000
   -5.2426   -2.2512    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6220   -1.0141    1.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483   -1.2810    1.8310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640   -2.2326    1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0271   -3.0937    2.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779   -2.4518    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979   -2.0023   -0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -2.1164   -2.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163   -1.5947    0.4614 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148   -1.8519    0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183   -1.5312    1.9043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100   -2.3995   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348   -3.2171   -1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622   -4.4909   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1064   -3.6663   -1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -1.4238   -0.3838 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299   -0.1660    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3554    0.0886    0.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436    0.9410    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407    2.0640   -0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9686    2.6168   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    2.1075   -0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3596    2.6211   -0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4252    3.6798    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771    4.1970    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430    3.6720    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2226    1.4427    1.6128 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027    1.6813    2.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981    1.4117    3.5243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964    2.2571    1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261    1.6597    2.0670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133    1.9027    1.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264    2.0393    2.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130    2.0308    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208    2.0479   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1339    2.1496   -2.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4507    1.6050   -1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2341    1.1344   -0.2083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9190    0.1108    0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2315    0.1758    0.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2672   -2.0731   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2674   -2.4492    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6168   -3.1189    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3536   -0.9038    2.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792   -0.6430    2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375   -3.5327    0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890   -2.7507   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082   -0.9755   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002   -1.6152   -2.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215   -0.5564    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452   -3.1328    0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -2.6221   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104   -4.5513    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224   -5.4065   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -4.4112   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552   -3.0285   -2.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406   -4.7183   -2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058   -3.7540   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530   -1.7268   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    0.6298   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    2.8928   -0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872    1.7007   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942    1.2737   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2426    2.2010   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4115    4.0611    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818    5.0208    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339    4.0662    0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232    1.6304    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564    2.0216    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1693    3.3419    1.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208    0.9557    2.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6746    3.0876    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176    1.1560   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178    2.9918   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2929    3.2301   -2.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189    1.6161   -2.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7487    0.8346   -2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2455    2.4062   -1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39  2  1  0
 26 21  1  0
 38 34  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 22 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 34 72  1  0
 35 73  1  0
 35 74  1  0
 36 75  1  0
 36 76  1  0
 37 77  1  0
 37 78  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      18.432  -4.030   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.618  -2.723   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.343  -1.365   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.079  -2.775   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      15.265  -1.468   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      15.990  -0.109   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      17.529  -0.057   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      15.175   1.198   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.900   2.557   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.439   2.608   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.164   3.967   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.703   4.019   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.518   2.712   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.793   1.353   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.254   1.301   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      13.636   1.147   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      12.822   2.454   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.547   3.812   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.283   2.402   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      10.558   1.044   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       9.019   0.992   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.205   2.299   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.294  -0.367   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.799  -0.737   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.690  -2.273   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.904  -2.803   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       9.108  -1.674   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       8.383  -3.033   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.844  -3.084   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.197  -4.340   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.472  -5.698   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      10.737  -4.288   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      11.551  -5.595   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.826  -6.954   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.090  -5.544   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.904  -6.851   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      15.443  -6.799   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      13.815  -4.185   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      15.354  -4.134   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.168  -5.441   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   39                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    8   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   23   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39                                                       
CONECT   39   38    4   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

COMPND    HMDB0303181
HETATM    1  C1  UNL     1      -5.243  -2.251   0.613  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.622  -1.014   1.300  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.348  -1.281   1.831  1.00  0.00           N  
HETATM    4  C3  UNL     1      -2.364  -2.233   1.549  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.027  -3.094   2.475  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.578  -2.452   0.301  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.298  -2.002  -0.948  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.381  -2.116  -2.014  1.00  0.00           O  
HETATM    9  N2  UNL     1      -0.416  -1.595   0.461  1.00  0.00           N  
HETATM   10  C6  UNL     1       0.915  -1.852   0.696  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.318  -1.531   1.904  1.00  0.00           O  
HETATM   12  C7  UNL     1       2.010  -2.399  -0.084  1.00  0.00           C  
HETATM   13  C8  UNL     1       1.735  -3.217  -1.283  1.00  0.00           C  
HETATM   14  C9  UNL     1       0.962  -4.491  -1.038  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.106  -3.666  -1.823  1.00  0.00           C  
HETATM   16  N3  UNL     1       3.060  -1.424  -0.384  1.00  0.00           N  
HETATM   17  C11 UNL     1       3.230  -0.166   0.202  1.00  0.00           C  
HETATM   18  O4  UNL     1       4.355   0.089   0.762  1.00  0.00           O  
HETATM   19  C12 UNL     1       2.244   0.941   0.257  1.00  0.00           C  
HETATM   20  C13 UNL     1       2.641   2.064  -0.719  1.00  0.00           C  
HETATM   21  C14 UNL     1       3.969   2.617  -0.385  1.00  0.00           C  
HETATM   22  C15 UNL     1       5.111   2.108  -0.937  1.00  0.00           C  
HETATM   23  C16 UNL     1       6.360   2.621  -0.629  1.00  0.00           C  
HETATM   24  C17 UNL     1       6.425   3.680   0.266  1.00  0.00           C  
HETATM   25  C18 UNL     1       5.277   4.197   0.825  1.00  0.00           C  
HETATM   26  C19 UNL     1       4.043   3.672   0.506  1.00  0.00           C  
HETATM   27  N4  UNL     1       2.223   1.443   1.613  1.00  0.00           N  
HETATM   28  C20 UNL     1       1.003   1.681   2.302  1.00  0.00           C  
HETATM   29  O5  UNL     1       0.898   1.412   3.524  1.00  0.00           O  
HETATM   30  C21 UNL     1      -0.196   2.257   1.611  1.00  0.00           C  
HETATM   31  N5  UNL     1      -1.426   1.660   2.067  1.00  0.00           N  
HETATM   32  C22 UNL     1      -2.713   1.903   1.589  1.00  0.00           C  
HETATM   33  O6  UNL     1      -3.626   2.039   2.490  1.00  0.00           O  
HETATM   34  C23 UNL     1      -3.213   2.031   0.238  1.00  0.00           C  
HETATM   35  C24 UNL     1      -2.221   2.048  -0.859  1.00  0.00           C  
HETATM   36  C25 UNL     1      -3.134   2.150  -2.063  1.00  0.00           C  
HETATM   37  C26 UNL     1      -4.451   1.605  -1.609  1.00  0.00           C  
HETATM   38  N6  UNL     1      -4.234   1.134  -0.208  1.00  0.00           N  
HETATM   39  C27 UNL     1      -4.919   0.111   0.449  1.00  0.00           C  
HETATM   40  O7  UNL     1      -6.232   0.176   0.239  1.00  0.00           O  
HETATM   41  H1  UNL     1      -5.267  -2.073  -0.485  1.00  0.00           H  
HETATM   42  H2  UNL     1      -6.267  -2.449   0.957  1.00  0.00           H  
HETATM   43  H3  UNL     1      -4.617  -3.119   0.903  1.00  0.00           H  
HETATM   44  H4  UNL     1      -5.354  -0.904   2.212  1.00  0.00           H  
HETATM   45  H5  UNL     1      -3.079  -0.643   2.659  1.00  0.00           H  
HETATM   46  H6  UNL     1      -1.338  -3.533   0.259  1.00  0.00           H  
HETATM   47  H7  UNL     1      -3.089  -2.751  -1.193  1.00  0.00           H  
HETATM   48  H8  UNL     1      -2.608  -0.975  -0.894  1.00  0.00           H  
HETATM   49  H9  UNL     1      -1.700  -1.615  -2.805  1.00  0.00           H  
HETATM   50  H10 UNL     1      -0.721  -0.556   0.389  1.00  0.00           H  
HETATM   51  H11 UNL     1       2.545  -3.133   0.637  1.00  0.00           H  
HETATM   52  H12 UNL     1       1.303  -2.622  -2.119  1.00  0.00           H  
HETATM   53  H13 UNL     1       0.810  -4.551   0.063  1.00  0.00           H  
HETATM   54  H14 UNL     1       1.522  -5.406  -1.348  1.00  0.00           H  
HETATM   55  H15 UNL     1      -0.003  -4.411  -1.568  1.00  0.00           H  
HETATM   56  H16 UNL     1       3.455  -3.029  -2.644  1.00  0.00           H  
HETATM   57  H17 UNL     1       3.041  -4.718  -2.232  1.00  0.00           H  
HETATM   58  H18 UNL     1       3.806  -3.754  -0.967  1.00  0.00           H  
HETATM   59  H19 UNL     1       3.753  -1.727  -1.116  1.00  0.00           H  
HETATM   60  H20 UNL     1       1.248   0.630  -0.111  1.00  0.00           H  
HETATM   61  H21 UNL     1       1.907   2.893  -0.644  1.00  0.00           H  
HETATM   62  H22 UNL     1       2.587   1.701  -1.759  1.00  0.00           H  
HETATM   63  H23 UNL     1       4.994   1.274  -1.635  1.00  0.00           H  
HETATM   64  H24 UNL     1       7.243   2.201  -1.078  1.00  0.00           H  
HETATM   65  H25 UNL     1       7.411   4.061   0.489  1.00  0.00           H  
HETATM   66  H26 UNL     1       5.382   5.021   1.516  1.00  0.00           H  
HETATM   67  H27 UNL     1       3.134   4.066   0.935  1.00  0.00           H  
HETATM   68  H28 UNL     1       3.123   1.630   2.090  1.00  0.00           H  
HETATM   69  H29 UNL     1      -0.056   2.022   0.556  1.00  0.00           H  
HETATM   70  H30 UNL     1      -0.169   3.342   1.838  1.00  0.00           H  
HETATM   71  H31 UNL     1      -1.321   0.956   2.861  1.00  0.00           H  
HETATM   72  H32 UNL     1      -3.675   3.088   0.204  1.00  0.00           H  
HETATM   73  H33 UNL     1      -1.618   1.156  -1.015  1.00  0.00           H  
HETATM   74  H34 UNL     1      -1.618   2.992  -0.898  1.00  0.00           H  
HETATM   75  H35 UNL     1      -3.293   3.230  -2.332  1.00  0.00           H  
HETATM   76  H36 UNL     1      -2.719   1.616  -2.942  1.00  0.00           H  
HETATM   77  H37 UNL     1      -4.749   0.835  -2.300  1.00  0.00           H  
HETATM   78  H38 UNL     1      -5.246   2.406  -1.572  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   39   44
CONECT    3    4   45
CONECT    4    5    5    6
CONECT    6    7    9   46
CONECT    7    8   47   48
CONECT    8   49
CONECT    9   10   50
CONECT   10   11   11   12
CONECT   12   13   16   51
CONECT   13   14   15   52
CONECT   14   53   54   55
CONECT   15   56   57   58
CONECT   16   17   59
CONECT   17   18   18   19
CONECT   19   20   27   60
CONECT   20   21   61   62
CONECT   21   22   22   26
CONECT   22   23   63
CONECT   23   24   24   64
CONECT   24   25   65
CONECT   25   26   26   66
CONECT   26   67
CONECT   27   28   68
CONECT   28   29   29   30
CONECT   30   31   69   70
CONECT   31   32   71
CONECT   32   33   33   34
CONECT   34   35   38   72
CONECT   35   36   73   74
CONECT   36   37   75   76
CONECT   37   38   77   78
CONECT   38   39
CONECT   39   40   40
END

HMDB0303181
     RDKit          3D
Annomuricatin A
 78 80  0  0  0  0  0  0  0  0999 V2000
   -5.2426   -2.2512    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6220   -1.0141    1.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483   -1.2810    1.8310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640   -2.2326    1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0271   -3.0937    2.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779   -2.4518    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979   -2.0023   -0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -2.1164   -2.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163   -1.5947    0.4614 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148   -1.8519    0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183   -1.5312    1.9043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100   -2.3995   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348   -3.2171   -1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622   -4.4909   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1064   -3.6663   -1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -1.4238   -0.3838 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299   -0.1660    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3554    0.0886    0.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436    0.9410    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407    2.0640   -0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9686    2.6168   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    2.1075   -0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3596    2.6211   -0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4252    3.6798    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771    4.1970    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430    3.6720    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2226    1.4427    1.6128 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027    1.6813    2.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981    1.4117    3.5243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964    2.2571    1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261    1.6597    2.0670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133    1.9027    1.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264    2.0393    2.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130    2.0308    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208    2.0479   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1339    2.1496   -2.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4507    1.6050   -1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2341    1.1344   -0.2083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9190    0.1108    0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2315    0.1758    0.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2672   -2.0731   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2674   -2.4492    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6168   -3.1189    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3536   -0.9038    2.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792   -0.6430    2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375   -3.5327    0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890   -2.7507   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082   -0.9755   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002   -1.6152   -2.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215   -0.5564    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452   -3.1328    0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -2.6221   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104   -4.5513    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224   -5.4065   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -4.4112   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552   -3.0285   -2.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406   -4.7183   -2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058   -3.7540   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530   -1.7268   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    0.6298   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    2.8928   -0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872    1.7007   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942    1.2737   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2426    2.2010   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4115    4.0611    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818    5.0208    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339    4.0662    0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232    1.6304    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564    2.0216    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1693    3.3419    1.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208    0.9557    2.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6746    3.0876    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176    1.1560   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178    2.9918   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2929    3.2301   -2.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189    1.6161   -2.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7487    0.8346   -2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2455    2.4062   -1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39  2  1  0
 26 21  1  0
 38 34  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 22 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 34 72  1  0
 35 73  1  0
 35 74  1  0
 36 75  1  0
 36 76  1  0
 37 77  1  0
 37 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₈N₆O₇

Average Molecular Weight

558.636

Monoisotopic Molecular Weight

558.280197588

IUPAC Name

6-benzyl-12-(hydroxymethyl)-15-methyl-9-(propan-2-yl)-icosahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecane-1,4,7,10,13,16-hexone

Traditional Name

6-benzyl-12-(hydroxymethyl)-9-isopropyl-15-methyl-tetradecahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecane-1,4,7,10,13,16-hexone

CAS Registry Number

Not Available

SMILES

CC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C(=O)C(C)NC(=O)C(CO)NC1=O

InChI Identifier

InChI=1S/C27H38N6O7/c1-15(2)22-26(39)31-19(14-34)24(37)29-16(3)27(40)33-11-7-10-20(33)25(38)28-13-21(35)30-18(23(36)32-22)12-17-8-5-4-6-9-17/h4-6,8-9,15-16,18-20,22,34H,7,10-14H2,1-3H3,(H,28,38)(H,29,37)(H,30,35)(H,31,39)(H,32,36)

InChI Key

NTRKFALVAIXZGY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Carboxamide group
Lactam
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303181)

Food

Fruit

Fruits (FooDB: FOOD00871)

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	-0.25	ALOGPS
logP	-2	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	10.39	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	186.04 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	142.14 m³·mol⁻¹	ChemAxon
Polarizability	57.02 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	230.252	32859911
AllCCS	[M+H-H2O]+	228.88	32859911
AllCCS	[M+Na]+	231.84	32859911
AllCCS	[M+NH4]+	231.49	32859911
AllCCS	[M-H]-	223.143	32859911
AllCCS	[M+Na-2H]-	224.973	32859911
AllCCS	[M+HCOO]-	227.124	32859911
DeepCCS	[M+H]+	226.228	30932474
DeepCCS	[M-H]-	223.832	30932474
DeepCCS	[M-2H]-	256.716	30932474
DeepCCS	[M+Na]+	232.14	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Annomuricatin A,2TMS,isomer #1	CC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO[Si](C)(C)C)NC1=O	4731.8	Semi standard non polar	33892256
Annomuricatin A,2TMS,isomer #1	CC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO[Si](C)(C)C)NC1=O	4427.4	Standard non polar	33892256
Annomuricatin A,2TMS,isomer #1	CC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO[Si](C)(C)C)NC1=O	8447.7	Standard polar	33892256
Annomuricatin A,2TMS,isomer #10	CC(C)C1NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CNC(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO)NC1=O	4601.7	Semi standard non polar	33892256
Annomuricatin A,2TMS,isomer #10	CC(C)C1NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CNC(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO)NC1=O	4481.9	Standard non polar	33892256
Annomuricatin A,2TMS,isomer #10	CC(C)C1NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CNC(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO)NC1=O	7842.9	Standard polar	33892256
Annomuricatin A,2TMS,isomer #11	CC1NC(=O)C(CO)N([Si](C)(C)C)C(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CNC(=O)C2CCCN2C1=O	4607.2	Semi standard non polar	33892256
Annomuricatin A,2TMS,isomer #11	CC1NC(=O)C(CO)N([Si](C)(C)C)C(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CNC(=O)C2CCCN2C1=O	4479.4	Standard non polar	33892256
Annomuricatin A,2TMS,isomer #11	CC1NC(=O)C(CO)N([Si](C)(C)C)C(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CNC(=O)C2CCCN2C1=O	7706.1	Standard polar	33892256
Annomuricatin A,2TMS,isomer #12	CC1NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	4625.6	Semi standard non polar	33892256
Annomuricatin A,2TMS,isomer #12	CC1NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	4494.6	Standard non polar	33892256
Annomuricatin A,2TMS,isomer #12	CC1NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	7820.6	Standard polar	33892256
Annomuricatin A,2TMS,isomer #13	CC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO)NC1=O	4616.4	Semi standard non polar	33892256
Annomuricatin A,2TMS,isomer #13	CC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO)NC1=O	4445.1	Standard non polar	33892256
Annomuricatin A,2TMS,isomer #13	CC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO)NC1=O	7833.5	Standard polar	33892256
Annomuricatin A,2TMS,isomer #14	CC1NC(=O)C(CO)N([Si](C)(C)C)C(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	4611.7	Semi standard non polar	33892256
Annomuricatin A,2TMS,isomer #14	CC1NC(=O)C(CO)N([Si](C)(C)C)C(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	4433.5	Standard non polar	33892256
Annomuricatin A,2TMS,isomer #14	CC1NC(=O)C(CO)N([Si](C)(C)C)C(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	7733.5	Standard polar	33892256
Annomuricatin A,2TMS,isomer #15	CC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO)N([Si](C)(C)C)C1=O	4564.3	Semi standard non polar	33892256
Annomuricatin A,2TMS,isomer #15	CC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO)N([Si](C)(C)C)C1=O	4379.6	Standard non polar	33892256
Annomuricatin A,2TMS,isomer #15	CC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO)N([Si](C)(C)C)C1=O	7901.5	Standard polar	33892256
Annomuricatin A,2TMS,isomer #2	CC1NC(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C1=O	4745.8	Semi standard non polar	33892256
Annomuricatin A,2TMS,isomer #2	CC1NC(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C1=O	4413.9	Standard non polar	33892256
Annomuricatin A,2TMS,isomer #2	CC1NC(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C1=O	8354.9	Standard polar	33892256
Annomuricatin A,2TMS,isomer #3	CC1NC(=O)C(CO[Si](C)(C)C)NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C1=O	4692.7	Semi standard non polar	33892256
Annomuricatin A,2TMS,isomer #3	CC1NC(=O)C(CO[Si](C)(C)C)NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C1=O	4393.8	Standard non polar	33892256
Annomuricatin A,2TMS,isomer #3	CC1NC(=O)C(CO[Si](C)(C)C)NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C1=O	8422.3	Standard polar	33892256
Annomuricatin A,2TMS,isomer #4	CC1NC(=O)C(CO[Si](C)(C)C)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CNC(=O)C2CCCN2C1=O	4751.5	Semi standard non polar	33892256
Annomuricatin A,2TMS,isomer #4	CC1NC(=O)C(CO[Si](C)(C)C)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CNC(=O)C2CCCN2C1=O	4494.5	Standard non polar	33892256
Annomuricatin A,2TMS,isomer #4	CC1NC(=O)C(CO[Si](C)(C)C)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CNC(=O)C2CCCN2C1=O	8357.5	Standard polar	33892256
Annomuricatin A,2TMS,isomer #5	CC1NC(=O)C(CO[Si](C)(C)C)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	4759.5	Semi standard non polar	33892256
Annomuricatin A,2TMS,isomer #5	CC1NC(=O)C(CO[Si](C)(C)C)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	4450.4	Standard non polar	33892256
Annomuricatin A,2TMS,isomer #5	CC1NC(=O)C(CO[Si](C)(C)C)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	8413.9	Standard polar	33892256
Annomuricatin A,2TMS,isomer #6	CC(C)C1C(=O)NC(CO)C(=O)N([Si](C)(C)C)C(C)C(=O)N2CCCC2C(=O)NCC(=O)NC(CC2=CC=CC=C2)C(=O)N1[Si](C)(C)C	4560.0	Semi standard non polar	33892256
Annomuricatin A,2TMS,isomer #6	CC(C)C1C(=O)NC(CO)C(=O)N([Si](C)(C)C)C(C)C(=O)N2CCCC2C(=O)NCC(=O)NC(CC2=CC=CC=C2)C(=O)N1[Si](C)(C)C	4400.6	Standard non polar	33892256
Annomuricatin A,2TMS,isomer #6	CC(C)C1C(=O)NC(CO)C(=O)N([Si](C)(C)C)C(C)C(=O)N2CCCC2C(=O)NCC(=O)NC(CC2=CC=CC=C2)C(=O)N1[Si](C)(C)C	7964.5	Standard polar	33892256
Annomuricatin A,2TMS,isomer #7	CC1NC(=O)C(CO)N([Si](C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C1=O	4573.1	Semi standard non polar	33892256
Annomuricatin A,2TMS,isomer #7	CC1NC(=O)C(CO)N([Si](C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C1=O	4379.0	Standard non polar	33892256
Annomuricatin A,2TMS,isomer #7	CC1NC(=O)C(CO)N([Si](C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C1=O	7864.1	Standard polar	33892256
Annomuricatin A,2TMS,isomer #8	CC1NC(=O)C(CO)NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CNC(=O)C2CCCN2C1=O	4559.9	Semi standard non polar	33892256
Annomuricatin A,2TMS,isomer #8	CC1NC(=O)C(CO)NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CNC(=O)C2CCCN2C1=O	4429.7	Standard non polar	33892256
Annomuricatin A,2TMS,isomer #8	CC1NC(=O)C(CO)NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CNC(=O)C2CCCN2C1=O	7904.2	Standard polar	33892256
Annomuricatin A,2TMS,isomer #9	CC1NC(=O)C(CO)NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	4580.9	Semi standard non polar	33892256
Annomuricatin A,2TMS,isomer #9	CC1NC(=O)C(CO)NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	4411.7	Standard non polar	33892256
Annomuricatin A,2TMS,isomer #9	CC1NC(=O)C(CO)NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	7756.6	Standard polar	33892256
Annomuricatin A,3TMS,isomer #1	CC(C)C1C(=O)NC(CO[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)C(=O)N2CCCC2C(=O)NCC(=O)NC(CC2=CC=CC=C2)C(=O)N1[Si](C)(C)C	4526.3	Semi standard non polar	33892256
Annomuricatin A,3TMS,isomer #1	CC(C)C1C(=O)NC(CO[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)C(=O)N2CCCC2C(=O)NCC(=O)NC(CC2=CC=CC=C2)C(=O)N1[Si](C)(C)C	4486.9	Standard non polar	33892256
Annomuricatin A,3TMS,isomer #1	CC(C)C1C(=O)NC(CO[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)C(=O)N2CCCC2C(=O)NCC(=O)NC(CC2=CC=CC=C2)C(=O)N1[Si](C)(C)C	7681.0	Standard polar	33892256
Annomuricatin A,3TMS,isomer #10	CC1NC(=O)C(CO[Si](C)(C)C)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	4589.3	Semi standard non polar	33892256
Annomuricatin A,3TMS,isomer #10	CC1NC(=O)C(CO[Si](C)(C)C)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	4562.8	Standard non polar	33892256
Annomuricatin A,3TMS,isomer #10	CC1NC(=O)C(CO[Si](C)(C)C)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	7726.4	Standard polar	33892256
Annomuricatin A,3TMS,isomer #11	CC(C)C1C(=O)N([Si](C)(C)C)C(CO)C(=O)N([Si](C)(C)C)C(C)C(=O)N2CCCC2C(=O)NCC(=O)NC(CC2=CC=CC=C2)C(=O)N1[Si](C)(C)C	4421.4	Semi standard non polar	33892256
Annomuricatin A,3TMS,isomer #11	CC(C)C1C(=O)N([Si](C)(C)C)C(CO)C(=O)N([Si](C)(C)C)C(C)C(=O)N2CCCC2C(=O)NCC(=O)NC(CC2=CC=CC=C2)C(=O)N1[Si](C)(C)C	4443.0	Standard non polar	33892256
Annomuricatin A,3TMS,isomer #11	CC(C)C1C(=O)N([Si](C)(C)C)C(CO)C(=O)N([Si](C)(C)C)C(C)C(=O)N2CCCC2C(=O)NCC(=O)NC(CC2=CC=CC=C2)C(=O)N1[Si](C)(C)C	7242.7	Standard polar	33892256
Annomuricatin A,3TMS,isomer #12	CC(C)C1C(=O)NC(CO)C(=O)N([Si](C)(C)C)C(C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)CC(=O)NC(CC2=CC=CC=C2)C(=O)N1[Si](C)(C)C	4409.6	Semi standard non polar	33892256
Annomuricatin A,3TMS,isomer #12	CC(C)C1C(=O)NC(CO)C(=O)N([Si](C)(C)C)C(C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)CC(=O)NC(CC2=CC=CC=C2)C(=O)N1[Si](C)(C)C	4524.7	Standard non polar	33892256
Annomuricatin A,3TMS,isomer #12	CC(C)C1C(=O)NC(CO)C(=O)N([Si](C)(C)C)C(C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)CC(=O)NC(CC2=CC=CC=C2)C(=O)N1[Si](C)(C)C	7045.6	Standard polar	33892256
Annomuricatin A,3TMS,isomer #13	CC(C)C1C(=O)NC(CO)C(=O)N([Si](C)(C)C)C(C)C(=O)N2CCCC2C(=O)NCC(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1[Si](C)(C)C	4401.8	Semi standard non polar	33892256
Annomuricatin A,3TMS,isomer #13	CC(C)C1C(=O)NC(CO)C(=O)N([Si](C)(C)C)C(C)C(=O)N2CCCC2C(=O)NCC(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1[Si](C)(C)C	4520.8	Standard non polar	33892256
Annomuricatin A,3TMS,isomer #13	CC(C)C1C(=O)NC(CO)C(=O)N([Si](C)(C)C)C(C)C(=O)N2CCCC2C(=O)NCC(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1[Si](C)(C)C	7257.0	Standard polar	33892256
Annomuricatin A,3TMS,isomer #14	CC1NC(=O)C(CO)N([Si](C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CNC(=O)C2CCCN2C1=O	4420.5	Semi standard non polar	33892256
Annomuricatin A,3TMS,isomer #14	CC1NC(=O)C(CO)N([Si](C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CNC(=O)C2CCCN2C1=O	4504.3	Standard non polar	33892256
Annomuricatin A,3TMS,isomer #14	CC1NC(=O)C(CO)N([Si](C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CNC(=O)C2CCCN2C1=O	7130.1	Standard polar	33892256
Annomuricatin A,3TMS,isomer #15	CC1NC(=O)C(CO)N([Si](C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	4423.5	Semi standard non polar	33892256
Annomuricatin A,3TMS,isomer #15	CC1NC(=O)C(CO)N([Si](C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	4502.0	Standard non polar	33892256
Annomuricatin A,3TMS,isomer #15	CC1NC(=O)C(CO)N([Si](C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	6976.5	Standard polar	33892256
Annomuricatin A,3TMS,isomer #16	CC1NC(=O)C(CO)NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	4393.7	Semi standard non polar	33892256
Annomuricatin A,3TMS,isomer #16	CC1NC(=O)C(CO)NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	4520.8	Standard non polar	33892256
Annomuricatin A,3TMS,isomer #16	CC1NC(=O)C(CO)NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	7111.0	Standard polar	33892256
Annomuricatin A,3TMS,isomer #17	CC(C)C1NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO)NC1=O	4455.1	Semi standard non polar	33892256
Annomuricatin A,3TMS,isomer #17	CC(C)C1NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO)NC1=O	4561.7	Standard non polar	33892256
Annomuricatin A,3TMS,isomer #17	CC(C)C1NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO)NC1=O	7115.5	Standard polar	33892256
Annomuricatin A,3TMS,isomer #18	CC(C)C1NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CNC(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO)N([Si](C)(C)C)C1=O	4441.9	Semi standard non polar	33892256
Annomuricatin A,3TMS,isomer #18	CC(C)C1NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CNC(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO)N([Si](C)(C)C)C1=O	4522.5	Standard non polar	33892256
Annomuricatin A,3TMS,isomer #18	CC(C)C1NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CNC(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO)N([Si](C)(C)C)C1=O	7097.1	Standard polar	33892256
Annomuricatin A,3TMS,isomer #19	CC1NC(=O)C(CO)N([Si](C)(C)C)C(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	4449.3	Semi standard non polar	33892256
Annomuricatin A,3TMS,isomer #19	CC1NC(=O)C(CO)N([Si](C)(C)C)C(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	4565.9	Standard non polar	33892256
Annomuricatin A,3TMS,isomer #19	CC1NC(=O)C(CO)N([Si](C)(C)C)C(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	7017.1	Standard polar	33892256
Annomuricatin A,3TMS,isomer #2	CC(C)C1NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CNC(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO[Si](C)(C)C)NC1=O	4590.1	Semi standard non polar	33892256
Annomuricatin A,3TMS,isomer #2	CC(C)C1NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CNC(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO[Si](C)(C)C)NC1=O	4545.6	Standard non polar	33892256
Annomuricatin A,3TMS,isomer #2	CC(C)C1NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CNC(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO[Si](C)(C)C)NC1=O	7663.4	Standard polar	33892256
Annomuricatin A,3TMS,isomer #20	CC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO)N([Si](C)(C)C)C1=O	4437.0	Semi standard non polar	33892256
Annomuricatin A,3TMS,isomer #20	CC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO)N([Si](C)(C)C)C1=O	4494.9	Standard non polar	33892256
Annomuricatin A,3TMS,isomer #20	CC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO)N([Si](C)(C)C)C1=O	7068.5	Standard polar	33892256
Annomuricatin A,3TMS,isomer #3	CC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO[Si](C)(C)C)NC1=O	4586.6	Semi standard non polar	33892256
Annomuricatin A,3TMS,isomer #3	CC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO[Si](C)(C)C)NC1=O	4526.0	Standard non polar	33892256
Annomuricatin A,3TMS,isomer #3	CC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO[Si](C)(C)C)NC1=O	7651.1	Standard polar	33892256
Annomuricatin A,3TMS,isomer #4	CC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C1=O	4576.4	Semi standard non polar	33892256
Annomuricatin A,3TMS,isomer #4	CC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C1=O	4468.0	Standard non polar	33892256
Annomuricatin A,3TMS,isomer #4	CC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C1=O	7747.6	Standard polar	33892256
Annomuricatin A,3TMS,isomer #5	CC1NC(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C1=O	4565.9	Semi standard non polar	33892256
Annomuricatin A,3TMS,isomer #5	CC1NC(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C1=O	4466.3	Standard non polar	33892256
Annomuricatin A,3TMS,isomer #5	CC1NC(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C1=O	7716.6	Standard polar	33892256
Annomuricatin A,3TMS,isomer #6	CC1NC(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CNC(=O)C2CCCN2C1=O	4601.9	Semi standard non polar	33892256
Annomuricatin A,3TMS,isomer #6	CC1NC(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CNC(=O)C2CCCN2C1=O	4548.2	Standard non polar	33892256
Annomuricatin A,3TMS,isomer #6	CC1NC(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CNC(=O)C2CCCN2C1=O	7581.4	Standard polar	33892256
Annomuricatin A,3TMS,isomer #7	CC1NC(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	4592.9	Semi standard non polar	33892256
Annomuricatin A,3TMS,isomer #7	CC1NC(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	4517.4	Standard non polar	33892256
Annomuricatin A,3TMS,isomer #7	CC1NC(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	7608.1	Standard polar	33892256
Annomuricatin A,3TMS,isomer #8	CC1NC(=O)C(CO[Si](C)(C)C)NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CNC(=O)C2CCCN2C1=O	4521.5	Semi standard non polar	33892256
Annomuricatin A,3TMS,isomer #8	CC1NC(=O)C(CO[Si](C)(C)C)NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CNC(=O)C2CCCN2C1=O	4510.4	Standard non polar	33892256
Annomuricatin A,3TMS,isomer #8	CC1NC(=O)C(CO[Si](C)(C)C)NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CNC(=O)C2CCCN2C1=O	7747.8	Standard polar	33892256
Annomuricatin A,3TMS,isomer #9	CC1NC(=O)C(CO[Si](C)(C)C)NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	4525.9	Semi standard non polar	33892256
Annomuricatin A,3TMS,isomer #9	CC1NC(=O)C(CO[Si](C)(C)C)NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	4506.5	Standard non polar	33892256
Annomuricatin A,3TMS,isomer #9	CC1NC(=O)C(CO[Si](C)(C)C)NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	7595.1	Standard polar	33892256
Annomuricatin A,4TMS,isomer #1	CC(C)C1C(=O)N([Si](C)(C)C)C(CO[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)C(=O)N2CCCC2C(=O)NCC(=O)NC(CC2=CC=CC=C2)C(=O)N1[Si](C)(C)C	4451.7	Semi standard non polar	33892256
Annomuricatin A,4TMS,isomer #1	CC(C)C1C(=O)N([Si](C)(C)C)C(CO[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)C(=O)N2CCCC2C(=O)NCC(=O)NC(CC2=CC=CC=C2)C(=O)N1[Si](C)(C)C	4538.0	Standard non polar	33892256
Annomuricatin A,4TMS,isomer #1	CC(C)C1C(=O)N([Si](C)(C)C)C(CO[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)C(=O)N2CCCC2C(=O)NCC(=O)NC(CC2=CC=CC=C2)C(=O)N1[Si](C)(C)C	6986.0	Standard polar	33892256
Annomuricatin A,4TMS,isomer #10	CC1NC(=O)C(CO[Si](C)(C)C)NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	4395.7	Semi standard non polar	33892256
Annomuricatin A,4TMS,isomer #10	CC1NC(=O)C(CO[Si](C)(C)C)NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	4610.1	Standard non polar	33892256
Annomuricatin A,4TMS,isomer #10	CC1NC(=O)C(CO[Si](C)(C)C)NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	6951.9	Standard polar	33892256
Annomuricatin A,4TMS,isomer #11	CC(C)C1C(=O)N([Si](C)(C)C)C(CO)C(=O)N([Si](C)(C)C)C(C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)CC(=O)NC(CC2=CC=CC=C2)C(=O)N1[Si](C)(C)C	4333.0	Semi standard non polar	33892256
Annomuricatin A,4TMS,isomer #11	CC(C)C1C(=O)N([Si](C)(C)C)C(CO)C(=O)N([Si](C)(C)C)C(C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)CC(=O)NC(CC2=CC=CC=C2)C(=O)N1[Si](C)(C)C	4578.5	Standard non polar	33892256
Annomuricatin A,4TMS,isomer #11	CC(C)C1C(=O)N([Si](C)(C)C)C(CO)C(=O)N([Si](C)(C)C)C(C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)CC(=O)NC(CC2=CC=CC=C2)C(=O)N1[Si](C)(C)C	6326.4	Standard polar	33892256
Annomuricatin A,4TMS,isomer #12	CC(C)C1C(=O)N([Si](C)(C)C)C(CO)C(=O)N([Si](C)(C)C)C(C)C(=O)N2CCCC2C(=O)NCC(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1[Si](C)(C)C	4340.0	Semi standard non polar	33892256
Annomuricatin A,4TMS,isomer #12	CC(C)C1C(=O)N([Si](C)(C)C)C(CO)C(=O)N([Si](C)(C)C)C(C)C(=O)N2CCCC2C(=O)NCC(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1[Si](C)(C)C	4562.0	Standard non polar	33892256
Annomuricatin A,4TMS,isomer #12	CC(C)C1C(=O)N([Si](C)(C)C)C(CO)C(=O)N([Si](C)(C)C)C(C)C(=O)N2CCCC2C(=O)NCC(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1[Si](C)(C)C	6513.6	Standard polar	33892256
Annomuricatin A,4TMS,isomer #13	CC(C)C1C(=O)NC(CO)C(=O)N([Si](C)(C)C)C(C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1[Si](C)(C)C	4308.9	Semi standard non polar	33892256
Annomuricatin A,4TMS,isomer #13	CC(C)C1C(=O)NC(CO)C(=O)N([Si](C)(C)C)C(C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1[Si](C)(C)C	4621.3	Standard non polar	33892256
Annomuricatin A,4TMS,isomer #13	CC(C)C1C(=O)NC(CO)C(=O)N([Si](C)(C)C)C(C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1[Si](C)(C)C	6426.4	Standard polar	33892256
Annomuricatin A,4TMS,isomer #14	CC1NC(=O)C(CO)N([Si](C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	4325.7	Semi standard non polar	33892256
Annomuricatin A,4TMS,isomer #14	CC1NC(=O)C(CO)N([Si](C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	4609.8	Standard non polar	33892256
Annomuricatin A,4TMS,isomer #14	CC1NC(=O)C(CO)N([Si](C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	6345.7	Standard polar	33892256
Annomuricatin A,4TMS,isomer #15	CC(C)C1NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO)N([Si](C)(C)C)C1=O	4353.3	Semi standard non polar	33892256
Annomuricatin A,4TMS,isomer #15	CC(C)C1NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO)N([Si](C)(C)C)C1=O	4618.8	Standard non polar	33892256
Annomuricatin A,4TMS,isomer #15	CC(C)C1NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO)N([Si](C)(C)C)C1=O	6373.9	Standard polar	33892256
Annomuricatin A,4TMS,isomer #2	CC(C)C1C(=O)NC(CO[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)CC(=O)NC(CC2=CC=CC=C2)C(=O)N1[Si](C)(C)C	4400.4	Semi standard non polar	33892256
Annomuricatin A,4TMS,isomer #2	CC(C)C1C(=O)NC(CO[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)CC(=O)NC(CC2=CC=CC=C2)C(=O)N1[Si](C)(C)C	4617.7	Standard non polar	33892256
Annomuricatin A,4TMS,isomer #2	CC(C)C1C(=O)NC(CO[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)CC(=O)NC(CC2=CC=CC=C2)C(=O)N1[Si](C)(C)C	6749.7	Standard polar	33892256
Annomuricatin A,4TMS,isomer #3	CC(C)C1C(=O)NC(CO[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)C(=O)N2CCCC2C(=O)NCC(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1[Si](C)(C)C	4408.6	Semi standard non polar	33892256
Annomuricatin A,4TMS,isomer #3	CC(C)C1C(=O)NC(CO[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)C(=O)N2CCCC2C(=O)NCC(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1[Si](C)(C)C	4603.6	Standard non polar	33892256
Annomuricatin A,4TMS,isomer #3	CC(C)C1C(=O)NC(CO[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)C(=O)N2CCCC2C(=O)NCC(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1[Si](C)(C)C	6955.2	Standard polar	33892256
Annomuricatin A,4TMS,isomer #4	CC(C)C1NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO[Si](C)(C)C)NC1=O	4475.3	Semi standard non polar	33892256
Annomuricatin A,4TMS,isomer #4	CC(C)C1NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO[Si](C)(C)C)NC1=O	4638.8	Standard non polar	33892256
Annomuricatin A,4TMS,isomer #4	CC(C)C1NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO[Si](C)(C)C)NC1=O	6933.2	Standard polar	33892256
Annomuricatin A,4TMS,isomer #5	CC(C)C1NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CNC(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C1=O	4474.3	Semi standard non polar	33892256
Annomuricatin A,4TMS,isomer #5	CC(C)C1NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CNC(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C1=O	4599.1	Standard non polar	33892256
Annomuricatin A,4TMS,isomer #5	CC(C)C1NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CNC(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C1=O	6934.8	Standard polar	33892256
Annomuricatin A,4TMS,isomer #6	CC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C1=O	4465.7	Semi standard non polar	33892256
Annomuricatin A,4TMS,isomer #6	CC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C1=O	4582.5	Standard non polar	33892256
Annomuricatin A,4TMS,isomer #6	CC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C)C(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C1=O	6909.4	Standard polar	33892256
Annomuricatin A,4TMS,isomer #7	CC1NC(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CNC(=O)C2CCCN2C1=O	4444.4	Semi standard non polar	33892256
Annomuricatin A,4TMS,isomer #7	CC1NC(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CNC(=O)C2CCCN2C1=O	4584.9	Standard non polar	33892256
Annomuricatin A,4TMS,isomer #7	CC1NC(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CNC(=O)C2CCCN2C1=O	6969.2	Standard polar	33892256
Annomuricatin A,4TMS,isomer #8	CC1NC(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	4439.0	Semi standard non polar	33892256
Annomuricatin A,4TMS,isomer #8	CC1NC(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	4594.6	Standard non polar	33892256
Annomuricatin A,4TMS,isomer #8	CC1NC(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	6825.5	Standard polar	33892256
Annomuricatin A,4TMS,isomer #9	CC1NC(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	4473.4	Semi standard non polar	33892256
Annomuricatin A,4TMS,isomer #9	CC1NC(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	4636.8	Standard non polar	33892256
Annomuricatin A,4TMS,isomer #9	CC1NC(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C)C(=O)CN([Si](C)(C)C)C(=O)C2CCCN2C1=O	6895.1	Standard polar	33892256
Annomuricatin A,2TBDMS,isomer #1	CC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C(C)(C)C)C(=O)C(CO[Si](C)(C)C(C)(C)C)NC1=O	5141.9	Semi standard non polar	33892256
Annomuricatin A,2TBDMS,isomer #1	CC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C(C)(C)C)C(=O)C(CO[Si](C)(C)C(C)(C)C)NC1=O	4853.8	Standard non polar	33892256
Annomuricatin A,2TBDMS,isomer #1	CC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C(C)(C)C)C(=O)C(CO[Si](C)(C)C(C)(C)C)NC1=O	8399.2	Standard polar	33892256
Annomuricatin A,2TBDMS,isomer #10	CC(C)C1NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C(C)(C)C)C(=O)CNC(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C(C)(C)C)C(=O)C(CO)NC1=O	5079.3	Semi standard non polar	33892256
Annomuricatin A,2TBDMS,isomer #10	CC(C)C1NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C(C)(C)C)C(=O)CNC(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C(C)(C)C)C(=O)C(CO)NC1=O	4857.5	Standard non polar	33892256
Annomuricatin A,2TBDMS,isomer #10	CC(C)C1NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C(C)(C)C)C(=O)CNC(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C(C)(C)C)C(=O)C(CO)NC1=O	7745.4	Standard polar	33892256
Annomuricatin A,2TBDMS,isomer #11	CC1NC(=O)C(CO)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C(C)(C)C)C(=O)CNC(=O)C2CCCN2C1=O	5060.2	Semi standard non polar	33892256
Annomuricatin A,2TBDMS,isomer #11	CC1NC(=O)C(CO)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C(C)(C)C)C(=O)CNC(=O)C2CCCN2C1=O	4856.9	Standard non polar	33892256
Annomuricatin A,2TBDMS,isomer #11	CC1NC(=O)C(CO)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C(C)(C)C)C(=O)CNC(=O)C2CCCN2C1=O	7629.1	Standard polar	33892256
Annomuricatin A,2TBDMS,isomer #12	CC1NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C(C)(C)C)C(=O)CN([Si](C)(C)C(C)(C)C)C(=O)C2CCCN2C1=O	5113.3	Semi standard non polar	33892256
Annomuricatin A,2TBDMS,isomer #12	CC1NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C(C)(C)C)C(=O)CN([Si](C)(C)C(C)(C)C)C(=O)C2CCCN2C1=O	4877.2	Standard non polar	33892256
Annomuricatin A,2TBDMS,isomer #12	CC1NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C(C)(C)C)C(=O)CN([Si](C)(C)C(C)(C)C)C(=O)C2CCCN2C1=O	7771.9	Standard polar	33892256
Annomuricatin A,2TBDMS,isomer #13	CC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C(C)(C)C)C(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C(C)(C)C)C(=O)C(CO)NC1=O	5107.0	Semi standard non polar	33892256
Annomuricatin A,2TBDMS,isomer #13	CC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C(C)(C)C)C(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C(C)(C)C)C(=O)C(CO)NC1=O	4836.4	Standard non polar	33892256
Annomuricatin A,2TBDMS,isomer #13	CC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C(C)(C)C)C(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C(C)(C)C)C(=O)C(CO)NC1=O	7786.5	Standard polar	33892256
Annomuricatin A,2TBDMS,isomer #14	CC1NC(=O)C(CO)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C(C)(C)C)C(=O)C2CCCN2C1=O	5074.1	Semi standard non polar	33892256
Annomuricatin A,2TBDMS,isomer #14	CC1NC(=O)C(CO)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C(C)(C)C)C(=O)C2CCCN2C1=O	4821.0	Standard non polar	33892256
Annomuricatin A,2TBDMS,isomer #14	CC1NC(=O)C(CO)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C(C)(C)C)C(=O)C2CCCN2C1=O	7701.8	Standard polar	33892256
Annomuricatin A,2TBDMS,isomer #15	CC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C(C)(C)C)C(=O)C(CO)N([Si](C)(C)C(C)(C)C)C1=O	5027.1	Semi standard non polar	33892256
Annomuricatin A,2TBDMS,isomer #15	CC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C(C)(C)C)C(=O)C(CO)N([Si](C)(C)C(C)(C)C)C1=O	4770.7	Standard non polar	33892256
Annomuricatin A,2TBDMS,isomer #15	CC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C(=O)C(C)N([Si](C)(C)C(C)(C)C)C(=O)C(CO)N([Si](C)(C)C(C)(C)C)C1=O	7877.3	Standard polar	33892256
Annomuricatin A,2TBDMS,isomer #2	CC1NC(=O)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C1=O	5151.3	Semi standard non polar	33892256
Annomuricatin A,2TBDMS,isomer #2	CC1NC(=O)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C1=O	4832.2	Standard non polar	33892256
Annomuricatin A,2TBDMS,isomer #2	CC1NC(=O)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C1=O	8319.6	Standard polar	33892256
Annomuricatin A,2TBDMS,isomer #3	CC1NC(=O)C(CO[Si](C)(C)C(C)(C)C)NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C1=O	5109.4	Semi standard non polar	33892256
Annomuricatin A,2TBDMS,isomer #3	CC1NC(=O)C(CO[Si](C)(C)C(C)(C)C)NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C1=O	4817.8	Standard non polar	33892256
Annomuricatin A,2TBDMS,isomer #3	CC1NC(=O)C(CO[Si](C)(C)C(C)(C)C)NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C1=O	8367.4	Standard polar	33892256
Annomuricatin A,2TBDMS,isomer #4	CC1NC(=O)C(CO[Si](C)(C)C(C)(C)C)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C(C)(C)C)C(=O)CNC(=O)C2CCCN2C1=O	5188.0	Semi standard non polar	33892256
Annomuricatin A,2TBDMS,isomer #4	CC1NC(=O)C(CO[Si](C)(C)C(C)(C)C)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C(C)(C)C)C(=O)CNC(=O)C2CCCN2C1=O	4904.3	Standard non polar	33892256
Annomuricatin A,2TBDMS,isomer #4	CC1NC(=O)C(CO[Si](C)(C)C(C)(C)C)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C(C)(C)C)C(=O)CNC(=O)C2CCCN2C1=O	8300.9	Standard polar	33892256
Annomuricatin A,2TBDMS,isomer #5	CC1NC(=O)C(CO[Si](C)(C)C(C)(C)C)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C(C)(C)C)C(=O)C2CCCN2C1=O	5198.7	Semi standard non polar	33892256
Annomuricatin A,2TBDMS,isomer #5	CC1NC(=O)C(CO[Si](C)(C)C(C)(C)C)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C(C)(C)C)C(=O)C2CCCN2C1=O	4882.3	Standard non polar	33892256
Annomuricatin A,2TBDMS,isomer #5	CC1NC(=O)C(CO[Si](C)(C)C(C)(C)C)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C(C)(C)C)C(=O)C2CCCN2C1=O	8390.2	Standard polar	33892256
Annomuricatin A,2TBDMS,isomer #6	CC(C)C1C(=O)NC(CO)C(=O)N([Si](C)(C)C(C)(C)C)C(C)C(=O)N2CCCC2C(=O)NCC(=O)NC(CC2=CC=CC=C2)C(=O)N1[Si](C)(C)C(C)(C)C	5029.1	Semi standard non polar	33892256
Annomuricatin A,2TBDMS,isomer #6	CC(C)C1C(=O)NC(CO)C(=O)N([Si](C)(C)C(C)(C)C)C(C)C(=O)N2CCCC2C(=O)NCC(=O)NC(CC2=CC=CC=C2)C(=O)N1[Si](C)(C)C(C)(C)C	4790.5	Standard non polar	33892256
Annomuricatin A,2TBDMS,isomer #6	CC(C)C1C(=O)NC(CO)C(=O)N([Si](C)(C)C(C)(C)C)C(C)C(=O)N2CCCC2C(=O)NCC(=O)NC(CC2=CC=CC=C2)C(=O)N1[Si](C)(C)C(C)(C)C	7881.7	Standard polar	33892256
Annomuricatin A,2TBDMS,isomer #7	CC1NC(=O)C(CO)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C1=O	5036.6	Semi standard non polar	33892256
Annomuricatin A,2TBDMS,isomer #7	CC1NC(=O)C(CO)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C1=O	4771.7	Standard non polar	33892256
Annomuricatin A,2TBDMS,isomer #7	CC1NC(=O)C(CO)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C1=O	7813.9	Standard polar	33892256
Annomuricatin A,2TBDMS,isomer #8	CC1NC(=O)C(CO)NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C(C)(C)C)C(=O)CNC(=O)C2CCCN2C1=O	5047.4	Semi standard non polar	33892256
Annomuricatin A,2TBDMS,isomer #8	CC1NC(=O)C(CO)NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C(C)(C)C)C(=O)CNC(=O)C2CCCN2C1=O	4809.3	Standard non polar	33892256
Annomuricatin A,2TBDMS,isomer #8	CC1NC(=O)C(CO)NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(CC2=CC=CC=C2)N([Si](C)(C)C(C)(C)C)C(=O)CNC(=O)C2CCCN2C1=O	7804.8	Standard polar	33892256
Annomuricatin A,2TBDMS,isomer #9	CC1NC(=O)C(CO)NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C(C)(C)C)C(=O)C2CCCN2C1=O	5059.7	Semi standard non polar	33892256
Annomuricatin A,2TBDMS,isomer #9	CC1NC(=O)C(CO)NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C(C)(C)C)C(=O)C2CCCN2C1=O	4800.5	Standard non polar	33892256
Annomuricatin A,2TBDMS,isomer #9	CC1NC(=O)C(CO)NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(CC2=CC=CC=C2)NC(=O)CN([Si](C)(C)C(C)(C)C)C(=O)C2CCCN2C1=O	7695.7	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annomuricatin A 10V, Positive-QTOF	splash10-052f-0010090000-37dead0249e9b71fe078	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annomuricatin A 20V, Positive-QTOF	splash10-0006-3210290000-a26dc217e2d14e930bd6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annomuricatin A 40V, Positive-QTOF	splash10-084i-8940000000-36f726f095da0ceb6363	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annomuricatin A 10V, Negative-QTOF	splash10-0a70-1100390000-74813520c35b1f46b9b2	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annomuricatin A 20V, Negative-QTOF	splash10-03du-5770590000-e055184bda3a38e5e278	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annomuricatin A 40V, Negative-QTOF	splash10-016u-6942000000-af5de8ec23a1ce1d20a3	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annomuricatin A 10V, Positive-QTOF	splash10-0a4i-0000090000-8016003c46f481b90e93	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annomuricatin A 20V, Positive-QTOF	splash10-0a4l-0000090000-e5c47915272b400b61e6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annomuricatin A 40V, Positive-QTOF	splash10-0006-9000050000-a37ddeeca44a3feafa0d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annomuricatin A 10V, Negative-QTOF	splash10-0a4i-0000090000-639b8dda8445e96ab55f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annomuricatin A 20V, Negative-QTOF	splash10-0a4i-1000090000-29239a251dbbcc694129	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annomuricatin A 40V, Negative-QTOF	splash10-006y-2000900000-f76cec361b658549b679	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008822

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72981537

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Annomuricatin A (HMDB0303181)

MOL for HMDB0303181 (Annomuricatin A)

3D MOL for HMDB0303181 (Annomuricatin A)

3D SDF for HMDB0303181 (Annomuricatin A)

3D-SDF for HMDB0303181 (Annomuricatin A)

PDB for HMDB0303181 (Annomuricatin A)

3D PDB for HMDB0303181 (Annomuricatin A)

SMILES for HMDB0303181 (Annomuricatin A)

INCHI for HMDB0303181 (Annomuricatin A)

Structure for HMDB0303181 (Annomuricatin A)

3D Structure for HMDB0303181 (Annomuricatin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra