Hmdb loader

Showing metabocard for Annomuricatin B (HMDB0303182)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 00:01:23 UTC
Update Date2021-09-24 00:01:24 UTC
HMDB IDHMDB0303182
Secondary Accession NumbersNone
Metabolite Identification
Common NameAnnomuricatin B
Description2-[1,4,7,10,13,16-hexahydroxy-18-(1-hydroxyethyl)-9-[(1H-indol-3-yl)methyl]-6-methyl-12-(2-methylpropyl)-19-oxo-3H,6H,9H,12H,15H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-3-yl]ethanimidic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on 2-[1,4,7,10,13,16-hexahydroxy-18-(1-hydroxyethyl)-9-[(1H-indol-3-yl)methyl]-6-methyl-12-(2-methylpropyl)-19-oxo-3H,6H,9H,12H,15H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-3-yl]ethanimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303182 (Annomuricatin B)


  Mrv1533004251509062D          

 53 56  0  0  0  0            999 V2000
    9.8486   -2.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4829   -2.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2569   -2.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3433   -1.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5693   -1.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4296   -0.4312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1355   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8583   -0.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1186    0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8245    1.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5472    0.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6503    0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4606   -0.1236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8584    0.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6617    0.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9005    1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3360    2.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5327    1.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2939    1.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958    1.2184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5021    2.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2637    2.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8467    2.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9529    3.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0850    2.2205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5116    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7386    3.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7112    2.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1378    3.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3648    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7914    4.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1652    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4842    1.8205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6630    1.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5255   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3482   -0.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509   -0.5834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7213   -1.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5451   -1.1521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8044   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2558   -2.5514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6123   -2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1609   -1.4862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349   -1.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0746   -2.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2707   -1.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438   -2.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  9  1  0  0  0  0
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 14 19  1  0  0  0  0
  9 20  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
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  5 49  1  0  0  0  0
 49 50  2  0  0  0  0
 43 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303182 (Annomuricatin B)

HMDB0303182
     RDKit          3D
Annomuricatin B
102105  0  0  0  0  0  0  0  0999 V2000
    3.8195    5.5706   -0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430    5.6634   -0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946    7.0535   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601    4.6832   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704    3.2336   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750    2.6488   -0.4545 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194    1.5395    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2948    1.6138    1.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    0.2293    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806   -0.8209    1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7170   -1.0752    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3171   -0.4468   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5304   -1.0018   -0.7124 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7198   -1.9632    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7774   -2.8253    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6999   -3.7325    1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747   -3.8124    2.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5373   -2.9505    2.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6032   -2.0213    0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658   -0.2207   -0.9500 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -1.3491   -1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820   -1.6851   -2.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -2.1824   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120   -3.5780   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494   -2.2768   -1.0638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071   -3.2601   -0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808   -3.7491   -1.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500   -3.7348    0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662   -4.7612    0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6878   -5.9712   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6113   -7.0479   -0.1151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -6.1015   -0.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5035   -1.4777   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4011    1.1128    1.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6212    1.4277    2.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470    2.1622    0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4880    2.4977   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9722    2.5141   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1079    3.7417   -0.8568 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5660    1.8972   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959    0.7972   -0.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867    2.7677   -1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247    2.5201   -2.2705 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8725    3.4740   -2.8864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263    5.1227   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949    5.1063   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2805    6.6242   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9569    5.7214   -2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993    7.2220   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    7.0583    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5140    7.8075   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    4.7601    0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4808    5.0002   -0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318    2.7105    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539    3.0465   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351    0.4510    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396   -0.5111    2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654   -1.7900    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    0.3481   -1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670   -0.7653   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6614   -2.7470   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5238   -4.3818    1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5190   -4.5381    3.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3247   -3.5635   -0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9536   -4.3685    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4571   -6.9797   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1569    1.8494   -3.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
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 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  9 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
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 29 30  1  0
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 34 35  2  0
 34 36  1  0
 36 37  1  0
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 52 53  2  0
 52  5  1  0
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 40 36  1  0
 19 14  1  0
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 45 96  1  0
 45 97  1  0
 46 98  1  0
 47 99  1  0
 50100  1  0
 50101  1  0
 51102  1  0
M  END
Download

3D SDF for HMDB0303182 (Annomuricatin B)


  Mrv1533004251509062D          

 53 56  0  0  0  0            999 V2000
    9.8486   -2.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4829   -2.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2569   -2.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3433   -1.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5693   -1.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4296   -0.4312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1355   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8583   -0.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1186    0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8245    1.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5472    0.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6503    0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4606   -0.1236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8584    0.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6617    0.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9005    1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3360    2.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5327    1.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2939    1.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958    1.2184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5021    2.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2637    2.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8467    2.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9529    3.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0850    2.2205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5116    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7386    3.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7112    2.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1378    3.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3648    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7914    4.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1652    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4842    1.8205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6630    1.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844    2.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3203    0.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1394   -0.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    0.3196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3482   -0.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509   -0.5834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7213   -1.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5451   -1.1521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8044   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2558   -2.5514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6123   -2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1609   -1.4862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349   -1.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0746   -2.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2707   -1.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438   -2.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469   -1.7535    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  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  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
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 19  1  0  0  0  0
 14 19  1  0  0  0  0
  9 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
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 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
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
  5 49  1  0  0  0  0
 49 50  2  0  0  0  0
 43 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303182

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC1NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(NC(=O)CNC1=O)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C35H49N9O9/c1-17(2)12-23-31(49)38-16-28(47)43-29(19(4)45)35(53)44-11-7-10-26(44)34(52)42-25(14-27(36)46)32(50)39-18(3)30(48)40-24(33(51)41-23)13-20-15-37-22-9-6-5-8-21(20)22/h5-6,8-9,15,17-19,23-26,29,37,45H,7,10-14,16H2,1-4H3,(H2,36,46)(H,38,49)(H,39,50)(H,40,48)(H,41,51)(H,42,52)(H,43,47)

> <INCHI_KEY>
DHPZPVONGOOZPQ-UHFFFAOYSA-N

> <FORMULA>
C35H49N9O9

> <MOLECULAR_WEIGHT>
739.831

> <EXACT_MASS>
739.365324194

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
74.94952967419728

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[18-(1-hydroxyethyl)-9-[(1H-indol-3-yl)methyl]-6-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaoxo-docosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-3-yl]acetamide

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-3.1216225946666682

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.816285894791575

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.428352513140634

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9373017987828263

> <JCHEM_POLAR_SURFACE_AREA>
274.02

> <JCHEM_REFRACTIVITY>
187.47620000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[18-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-6-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaoxo-hexadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303182 (Annomuricatin B)

HMDB0303182
     RDKit          3D
Annomuricatin B
102105  0  0  0  0  0  0  0  0999 V2000
    3.8195    5.5706   -0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430    5.6634   -0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946    7.0535   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601    4.6832   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704    3.2336   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750    2.6488   -0.4545 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194    1.5395    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2948    1.6138    1.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    0.2293    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806   -0.8209    1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7170   -1.0752    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3171   -0.4468   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5304   -1.0018   -0.7124 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7198   -1.9632    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7774   -2.8253    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6999   -3.7325    1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747   -3.8124    2.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5373   -2.9505    2.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6032   -2.0213    0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658   -0.2207   -0.9500 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -1.3491   -1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820   -1.6851   -2.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -2.1824   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120   -3.5780   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494   -2.2768   -1.0638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071   -3.2601   -0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808   -3.7491   -1.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500   -3.7348    0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662   -4.7612    0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6878   -5.9712   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6113   -7.0479   -0.1151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -6.1015   -0.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213   -2.7351    1.6078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343   -1.5841    1.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767   -0.5708    2.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559   -1.4127    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5035   -1.4777   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0229   -1.1855   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2261   -0.7356    1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8470   -0.1650    1.4077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4011    1.1128    1.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6212    1.4277    2.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470    2.1622    0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4880    2.4977   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9722    2.5141   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1079    3.7417   -0.8568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315    2.0781    0.7352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5660    1.8972   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959    0.7972   -0.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867    2.7677   -1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247    2.5201   -2.2705 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    3.0682   -1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725    3.4740   -2.8864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263    5.1227   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949    5.1063   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2805    6.6242   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9569    5.7214   -2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993    7.2220   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    7.0583    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5140    7.8075   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    4.7601    0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4808    5.0002   -0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318    2.7105    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539    3.0465   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351    0.4510    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396   -0.5111    2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654   -1.7900    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    0.3481   -1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670   -0.7653   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6614   -2.7470   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5238   -4.3818    1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5190   -4.5381    3.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   -2.9933    2.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6546    0.4029   -1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -1.7626    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881   -4.2342   -1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4384   -3.9269    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247   -3.5635   -0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -1.5727   -1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208   -4.3759    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965   -5.0631    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9536   -4.3685    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783   -7.9326    0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571   -6.9797   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152   -2.9430    2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7760   -2.2875    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4537   -2.4467   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0987   -0.6430   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3385   -0.4340   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6232   -2.0861   -0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0316   -0.0551    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2732   -1.6540    1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8539    3.1584    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1583    1.7390   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3937    3.5577   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3167    2.1541    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4218    1.9616   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3768    3.8602   -1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914    2.1590    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1982    2.5215   -2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581    3.8532   -1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569    1.8494   -3.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  9 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 28 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 43 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52  5  1  0
 19 11  1  0
 40 36  1  0
 19 14  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  3 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  0
  6 64  1  0
  9 65  1  0
 10 66  1  0
 10 67  1  0
 12 68  1  0
 13 69  1  0
 15 70  1  0
 16 71  1  0
 17 72  1  0
 18 73  1  0
 20 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 31 83  1  0
 31 84  1  0
 33 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  0
 39 92  1  0
 43 93  1  0
 44 94  1  0
 45 95  1  0
 45 96  1  0
 45 97  1  0
 46 98  1  0
 47 99  1  0
 50100  1  0
 50101  1  0
 51102  1  0
M  END
Download

PDB for HMDB0303182 (Annomuricatin B)

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      18.384  -5.358   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.568  -4.374   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.013  -4.907   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.307  -2.856   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.863  -2.323   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      17.602  -0.805   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      18.920  -0.008   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      20.269  -0.750   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      18.888   1.532   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.206   2.329   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.555   1.586   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.747   0.059   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      23.260  -0.231   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      24.002   1.118   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.502   1.469   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.948   2.943   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.894   4.067   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.394   3.716   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.949   2.242   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      17.539   2.274   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      17.737   3.802   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      19.159   4.393   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      16.514   4.737   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.712   6.264   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      15.092   4.145   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      14.022   5.252   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.445   6.733   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.528   4.879   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.457   5.986   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.881   7.467   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.811   8.574   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      13.375   7.840   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      12.104   3.398   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      10.571   3.252   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.678   4.506   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.931   1.851   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.462   1.389   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.448  -0.151   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.594  -0.339   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      10.825   0.597   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       9.983  -0.693   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.495  -1.089   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.680  -2.067   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      12.218  -2.151   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      12.702  -3.612   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.677  -4.763   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      14.210  -3.924   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      15.234  -2.774   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      16.679  -3.307   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      16.939  -4.825   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       9.839  -3.357   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.535  -4.730   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       8.301  -3.273   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   49                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   11   14                                                  
CONECT   20    9   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   36   41                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   51                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48    5   50                                                  
CONECT   50   49                                                            
CONECT   51   43   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END
Download

3D PDB for HMDB0303182 (Annomuricatin B)

COMPND    HMDB0303182
HETATM    1  C1  UNL     1       3.819   5.571  -0.972  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.343   5.663  -0.980  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.995   7.054  -0.408  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.560   4.683  -0.206  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.670   3.234  -0.561  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.975   2.649  -0.455  1.00  0.00           N  
HETATM    7  C6  UNL     1       3.319   1.539   0.368  1.00  0.00           C  
HETATM    8  O1  UNL     1       4.295   1.614   1.168  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.587   0.229   0.361  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.381  -0.821   1.093  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.717  -1.075   0.510  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.317  -0.447  -0.548  1.00  0.00           C  
HETATM   13  N2  UNL     1       6.530  -1.002  -0.712  1.00  0.00           N  
HETATM   14  C11 UNL     1       6.720  -1.963   0.209  1.00  0.00           C  
HETATM   15  C12 UNL     1       7.777  -2.825   0.479  1.00  0.00           C  
HETATM   16  C13 UNL     1       7.700  -3.732   1.512  1.00  0.00           C  
HETATM   17  C14 UNL     1       6.575  -3.812   2.306  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.537  -2.951   2.024  1.00  0.00           C  
HETATM   19  C16 UNL     1       5.603  -2.021   0.975  1.00  0.00           C  
HETATM   20  N3  UNL     1       2.266  -0.221  -0.950  1.00  0.00           N  
HETATM   21  C17 UNL     1       1.515  -1.349  -1.295  1.00  0.00           C  
HETATM   22  O2  UNL     1       1.582  -1.685  -2.541  1.00  0.00           O  
HETATM   23  C18 UNL     1       0.672  -2.182  -0.411  1.00  0.00           C  
HETATM   24  C19 UNL     1       1.312  -3.578  -0.386  1.00  0.00           C  
HETATM   25  N4  UNL     1      -0.649  -2.277  -1.064  1.00  0.00           N  
HETATM   26  C20 UNL     1      -1.607  -3.260  -0.763  1.00  0.00           C  
HETATM   27  O3  UNL     1      -2.281  -3.749  -1.707  1.00  0.00           O  
HETATM   28  C21 UNL     1      -1.850  -3.735   0.598  1.00  0.00           C  
HETATM   29  C22 UNL     1      -2.966  -4.761   0.708  1.00  0.00           C  
HETATM   30  C23 UNL     1      -2.688  -5.971  -0.083  1.00  0.00           C  
HETATM   31  N5  UNL     1      -3.611  -7.048  -0.115  1.00  0.00           N  
HETATM   32  O4  UNL     1      -1.628  -6.102  -0.758  1.00  0.00           O  
HETATM   33  N6  UNL     1      -2.021  -2.735   1.608  1.00  0.00           N  
HETATM   34  C24 UNL     1      -2.834  -1.584   1.602  1.00  0.00           C  
HETATM   35  O5  UNL     1      -2.277  -0.571   2.106  1.00  0.00           O  
HETATM   36  C25 UNL     1      -4.156  -1.413   1.127  1.00  0.00           C  
HETATM   37  C26 UNL     1      -4.503  -1.478  -0.327  1.00  0.00           C  
HETATM   38  C27 UNL     1      -6.023  -1.185  -0.220  1.00  0.00           C  
HETATM   39  C28 UNL     1      -6.226  -0.736   1.238  1.00  0.00           C  
HETATM   40  N7  UNL     1      -4.847  -0.165   1.408  1.00  0.00           N  
HETATM   41  C29 UNL     1      -4.401   1.113   1.711  1.00  0.00           C  
HETATM   42  O6  UNL     1      -4.621   1.428   2.958  1.00  0.00           O  
HETATM   43  C30 UNL     1      -3.747   2.162   0.917  1.00  0.00           C  
HETATM   44  C31 UNL     1      -4.488   2.498  -0.362  1.00  0.00           C  
HETATM   45  C32 UNL     1      -5.972   2.514  -0.181  1.00  0.00           C  
HETATM   46  O7  UNL     1      -4.108   3.742  -0.857  1.00  0.00           O  
HETATM   47  N8  UNL     1      -2.332   2.078   0.735  1.00  0.00           N  
HETATM   48  C33 UNL     1      -1.566   1.897  -0.411  1.00  0.00           C  
HETATM   49  O8  UNL     1      -0.896   0.797  -0.475  1.00  0.00           O  
HETATM   50  C34 UNL     1      -1.387   2.768  -1.586  1.00  0.00           C  
HETATM   51  N9  UNL     1      -0.125   2.520  -2.271  1.00  0.00           N  
HETATM   52  C35 UNL     1       1.116   3.068  -1.949  1.00  0.00           C  
HETATM   53  O9  UNL     1       1.872   3.474  -2.886  1.00  0.00           O  
HETATM   54  H1  UNL     1       4.226   5.123  -1.923  1.00  0.00           H  
HETATM   55  H2  UNL     1       4.295   5.106  -0.112  1.00  0.00           H  
HETATM   56  H3  UNL     1       4.281   6.624  -0.991  1.00  0.00           H  
HETATM   57  H4  UNL     1       1.957   5.721  -2.034  1.00  0.00           H  
HETATM   58  H5  UNL     1       0.899   7.222  -0.408  1.00  0.00           H  
HETATM   59  H6  UNL     1       2.409   7.058   0.626  1.00  0.00           H  
HETATM   60  H7  UNL     1       2.514   7.807  -1.034  1.00  0.00           H  
HETATM   61  H8  UNL     1       1.913   4.760   0.874  1.00  0.00           H  
HETATM   62  H9  UNL     1       0.481   5.000  -0.120  1.00  0.00           H  
HETATM   63  H10 UNL     1       0.932   2.711   0.109  1.00  0.00           H  
HETATM   64  H11 UNL     1       3.754   3.046  -1.023  1.00  0.00           H  
HETATM   65  H12 UNL     1       1.635   0.451   0.927  1.00  0.00           H  
HETATM   66  H13 UNL     1       3.540  -0.511   2.177  1.00  0.00           H  
HETATM   67  H14 UNL     1       2.865  -1.790   1.176  1.00  0.00           H  
HETATM   68  H15 UNL     1       4.948   0.348  -1.173  1.00  0.00           H  
HETATM   69  H16 UNL     1       7.267  -0.765  -1.433  1.00  0.00           H  
HETATM   70  H17 UNL     1       8.661  -2.747  -0.160  1.00  0.00           H  
HETATM   71  H18 UNL     1       8.524  -4.382   1.699  1.00  0.00           H  
HETATM   72  H19 UNL     1       6.519  -4.538   3.128  1.00  0.00           H  
HETATM   73  H20 UNL     1       4.649  -2.993   2.629  1.00  0.00           H  
HETATM   74  H21 UNL     1       2.655   0.403  -1.743  1.00  0.00           H  
HETATM   75  H22 UNL     1       0.545  -1.763   0.603  1.00  0.00           H  
HETATM   76  H23 UNL     1       0.688  -4.234  -1.020  1.00  0.00           H  
HETATM   77  H24 UNL     1       1.438  -3.927   0.651  1.00  0.00           H  
HETATM   78  H25 UNL     1       2.325  -3.564  -0.849  1.00  0.00           H  
HETATM   79  H26 UNL     1      -0.923  -1.573  -1.816  1.00  0.00           H  
HETATM   80  H27 UNL     1      -0.921  -4.376   0.816  1.00  0.00           H  
HETATM   81  H28 UNL     1      -2.996  -5.063   1.783  1.00  0.00           H  
HETATM   82  H29 UNL     1      -3.954  -4.369   0.477  1.00  0.00           H  
HETATM   83  H30 UNL     1      -3.478  -7.933   0.462  1.00  0.00           H  
HETATM   84  H31 UNL     1      -4.457  -6.980  -0.725  1.00  0.00           H  
HETATM   85  H32 UNL     1      -1.415  -2.943   2.488  1.00  0.00           H  
HETATM   86  H33 UNL     1      -4.776  -2.288   1.575  1.00  0.00           H  
HETATM   87  H34 UNL     1      -4.454  -2.447  -0.804  1.00  0.00           H  
HETATM   88  H35 UNL     1      -4.099  -0.643  -0.922  1.00  0.00           H  
HETATM   89  H36 UNL     1      -6.338  -0.434  -0.942  1.00  0.00           H  
HETATM   90  H37 UNL     1      -6.623  -2.086  -0.387  1.00  0.00           H  
HETATM   91  H38 UNL     1      -7.032  -0.055   1.386  1.00  0.00           H  
HETATM   92  H39 UNL     1      -6.273  -1.654   1.842  1.00  0.00           H  
HETATM   93  H40 UNL     1      -3.854   3.158   1.489  1.00  0.00           H  
HETATM   94  H41 UNL     1      -4.158   1.739  -1.112  1.00  0.00           H  
HETATM   95  H42 UNL     1      -6.394   3.558  -0.281  1.00  0.00           H  
HETATM   96  H43 UNL     1      -6.317   2.154   0.787  1.00  0.00           H  
HETATM   97  H44 UNL     1      -6.422   1.962  -1.047  1.00  0.00           H  
HETATM   98  H45 UNL     1      -4.377   3.860  -1.781  1.00  0.00           H  
HETATM   99  H46 UNL     1      -1.791   2.159   1.678  1.00  0.00           H  
HETATM  100  H47 UNL     1      -2.198   2.521  -2.332  1.00  0.00           H  
HETATM  101  H48 UNL     1      -1.458   3.853  -1.386  1.00  0.00           H  
HETATM  102  H49 UNL     1      -0.157   1.849  -3.104  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3    4   57
CONECT    3   58   59   60
CONECT    4    5   61   62
CONECT    5    6   52   63
CONECT    6    7   64
CONECT    7    8    8    9
CONECT    9   10   20   65
CONECT   10   11   66   67
CONECT   11   12   12   19
CONECT   12   13   68
CONECT   13   14   69
CONECT   14   15   15   19
CONECT   15   16   70
CONECT   16   17   17   71
CONECT   17   18   72
CONECT   18   19   19   73
CONECT   20   21   74
CONECT   21   22   22   23
CONECT   23   24   25   75
CONECT   24   76   77   78
CONECT   25   26   79
CONECT   26   27   27   28
CONECT   28   29   33   80
CONECT   29   30   81   82
CONECT   30   31   32   32
CONECT   31   83   84
CONECT   33   34   85
CONECT   34   35   35   36
CONECT   36   37   40   86
CONECT   37   38   87   88
CONECT   38   39   89   90
CONECT   39   40   91   92
CONECT   40   41
CONECT   41   42   42   43
CONECT   43   44   47   93
CONECT   44   45   46   94
CONECT   45   95   96   97
CONECT   46   98
CONECT   47   48   99
CONECT   48   49   49   50
CONECT   50   51  100  101
CONECT   51   52  102
CONECT   52   53   53
END
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SMILES for HMDB0303182 (Annomuricatin B)

CC(C)CC1NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(NC(=O)CNC1=O)C(C)O
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INCHI for HMDB0303182 (Annomuricatin B)

InChI=1S/C35H49N9O9/c1-17(2)12-23-31(49)38-16-28(47)43-29(19(4)45)35(53)44-11-7-10-26(44)34(52)42-25(14-27(36)46)32(50)39-18(3)30(48)40-24(33(51)41-23)13-20-15-37-22-9-6-5-8-21(20)22/h5-6,8-9,15,17-19,23-26,29,37,45H,7,10-14,16H2,1-4H3,(H2,36,46)(H,38,49)(H,39,50)(H,40,48)(H,41,51)(H,42,52)(H,43,47)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-[1,4,7,10,13,16-Hexahydroxy-18-(1-hydroxyethyl)-9-[(1H-indol-3-yl)methyl]-6-methyl-12-(2-methylpropyl)-19-oxo-3H,6H,9H,12H,15H,18H,19H,21H,22H,23H,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-3-yl]ethanimidateGenerator
Chemical FormulaC35H49N9O9
Average Molecular Weight739.831
Monoisotopic Molecular Weight739.365324194
IUPAC Name2-[18-(1-hydroxyethyl)-9-[(1H-indol-3-yl)methyl]-6-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaoxo-docosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-3-yl]acetamide
Traditional Name2-[18-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-6-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaoxo-hexadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-3-yl]acetamide
CAS Registry NumberNot Available
SMILES
CC(C)CC1NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(NC(=O)CNC1=O)C(C)O
InChI Identifier
InChI=1S/C35H49N9O9/c1-17(2)12-23-31(49)38-16-28(47)43-29(19(4)45)35(53)44-11-7-10-26(44)34(52)42-25(14-27(36)46)32(50)39-18(3)30(48)40-24(33(51)41-23)13-20-15-37-22-9-6-5-8-21(20)22/h5-6,8-9,15,17-19,23-26,29,37,45H,7,10-14,16H2,1-4H3,(H2,36,46)(H,38,49)(H,39,50)(H,40,48)(H,41,51)(H,42,52)(H,43,47)
InChI KeyDHPZPVONGOOZPQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Cyclic alpha peptide
  • Macrolactam
  • Alpha-amino acid or derivatives
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Benzenoid
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Lactam
  • Primary carboxylic acid amide
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Azacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.2ALOGPS
logP-3.1ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)11.43ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area274.02 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity187.48 m³·mol⁻¹ChemAxon
Polarizability74.95 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+262.81232859911
AllCCS[M+H-H2O]+262.49732859911
AllCCS[M+Na]+263.12332859911
AllCCS[M+NH4]+263.0632859911
AllCCS[M-H]-253.68632859911
AllCCS[M+Na-2H]-257.40232859911
AllCCS[M+HCOO]-261.5832859911
DeepCCS[M-2H]-297.74130932474
DeepCCS[M+Na]+271.92930932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Annomuricatin B,2TMS,isomer #1CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C2CCCN2C(=O)C(C(C)O[Si](C)(C)C)NC(=O)CNC1=O6536.1Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #1CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C2CCCN2C(=O)C(C(C)O[Si](C)(C)C)NC(=O)CNC1=O5846.0Standard non polar33892256
Annomuricatin B,2TMS,isomer #1CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C2CCCN2C(=O)C(C(C)O[Si](C)(C)C)NC(=O)CNC1=O12863.2Standard polar33892256
Annomuricatin B,2TMS,isomer #10CC(C)CC1NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC1=O6607.8Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #10CC(C)CC1NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC1=O5809.0Standard non polar33892256
Annomuricatin B,2TMS,isomer #10CC(C)CC1NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC1=O12881.6Standard polar33892256
Annomuricatin B,2TMS,isomer #11CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C(=O)C(C)NC(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC1=O6452.4Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #11CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C(=O)C(C)NC(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC1=O5834.1Standard non polar33892256
Annomuricatin B,2TMS,isomer #11CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C(=O)C(C)NC(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC1=O12270.2Standard polar33892256
Annomuricatin B,2TMS,isomer #12CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)N([Si](C)(C)C)C(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC1=O6450.6Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #12CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)N([Si](C)(C)C)C(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC1=O5875.3Standard non polar33892256
Annomuricatin B,2TMS,isomer #12CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)N([Si](C)(C)C)C(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC1=O12184.6Standard polar33892256
Annomuricatin B,2TMS,isomer #13CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC1=O6615.0Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #13CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC1=O5870.9Standard non polar33892256
Annomuricatin B,2TMS,isomer #13CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC1=O12832.5Standard polar33892256
Annomuricatin B,2TMS,isomer #14CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC1=O6448.7Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #14CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC1=O5825.6Standard non polar33892256
Annomuricatin B,2TMS,isomer #14CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC1=O12305.8Standard polar33892256
Annomuricatin B,2TMS,isomer #15CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C2CCCN2C(=O)C(C(C)O)N([Si](C)(C)C)C(=O)CNC1=O6439.2Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #15CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C2CCCN2C(=O)C(C(C)O)N([Si](C)(C)C)C(=O)CNC1=O5862.5Standard non polar33892256
Annomuricatin B,2TMS,isomer #15CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C2CCCN2C(=O)C(C(C)O)N([Si](C)(C)C)C(=O)CNC1=O12358.2Standard polar33892256
Annomuricatin B,2TMS,isomer #16CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CN([Si](C)(C)C)C1=O6486.5Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #16CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CN([Si](C)(C)C)C1=O5893.8Standard non polar33892256
Annomuricatin B,2TMS,isomer #16CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CN([Si](C)(C)C)C1=O12214.5Standard polar33892256
Annomuricatin B,2TMS,isomer #17CC(C)CC1C(=O)N([Si](C)(C)C)CC(=O)NC(C(C)O)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N1[Si](C)(C)C6405.4Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #17CC(C)CC1C(=O)N([Si](C)(C)C)CC(=O)NC(C(C)O)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N1[Si](C)(C)C5738.0Standard non polar33892256
Annomuricatin B,2TMS,isomer #17CC(C)CC1C(=O)N([Si](C)(C)C)CC(=O)NC(C(C)O)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N1[Si](C)(C)C11583.1Standard polar33892256
Annomuricatin B,2TMS,isomer #18CC(C)CC1C(=O)NCC(=O)N([Si](C)(C)C)C(C(C)O)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N1[Si](C)(C)C6362.5Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #18CC(C)CC1C(=O)NCC(=O)N([Si](C)(C)C)C(C(C)O)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N1[Si](C)(C)C5732.7Standard non polar33892256
Annomuricatin B,2TMS,isomer #18CC(C)CC1C(=O)NCC(=O)N([Si](C)(C)C)C(C(C)O)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N1[Si](C)(C)C11533.1Standard polar33892256
Annomuricatin B,2TMS,isomer #19CC(C)CC1C(=O)NCC(=O)NC(C(C)O)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(CC(N)=O)C(=O)NC(C)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N1[Si](C)(C)C6387.8Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #19CC(C)CC1C(=O)NCC(=O)NC(C(C)O)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(CC(N)=O)C(=O)NC(C)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N1[Si](C)(C)C5686.5Standard non polar33892256
Annomuricatin B,2TMS,isomer #19CC(C)CC1C(=O)NCC(=O)NC(C(C)O)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(CC(N)=O)C(=O)NC(C)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N1[Si](C)(C)C11493.6Standard polar33892256
Annomuricatin B,2TMS,isomer #2CC(C)CC1C(=O)NCC(=O)NC(C(C)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N1[Si](C)(C)C6468.3Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #2CC(C)CC1C(=O)NCC(=O)NC(C(C)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N1[Si](C)(C)C5686.4Standard non polar33892256
Annomuricatin B,2TMS,isomer #2CC(C)CC1C(=O)NCC(=O)NC(C(C)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N1[Si](C)(C)C12022.1Standard polar33892256
Annomuricatin B,2TMS,isomer #20CC(C)CC1C(=O)NCC(=O)NC(C(C)O)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)N([Si](C)(C)C)C(C)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N1[Si](C)(C)C6381.1Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #20CC(C)CC1C(=O)NCC(=O)NC(C(C)O)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)N([Si](C)(C)C)C(C)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N1[Si](C)(C)C5740.7Standard non polar33892256
Annomuricatin B,2TMS,isomer #20CC(C)CC1C(=O)NCC(=O)NC(C(C)O)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)N([Si](C)(C)C)C(C)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N1[Si](C)(C)C11441.1Standard polar33892256
Annomuricatin B,2TMS,isomer #21CC(C)CC1C(=O)NCC(=O)NC(C(C)O)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N1[Si](C)(C)C6377.3Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #21CC(C)CC1C(=O)NCC(=O)NC(C(C)O)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N1[Si](C)(C)C5687.6Standard non polar33892256
Annomuricatin B,2TMS,isomer #21CC(C)CC1C(=O)NCC(=O)NC(C(C)O)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N1[Si](C)(C)C11589.9Standard polar33892256
Annomuricatin B,2TMS,isomer #22CC(C)CC1C(=O)NCC(=O)NC(C(C)O)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N1[Si](C)(C)C6490.9Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #22CC(C)CC1C(=O)NCC(=O)NC(C(C)O)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N1[Si](C)(C)C5682.4Standard non polar33892256
Annomuricatin B,2TMS,isomer #22CC(C)CC1C(=O)NCC(=O)NC(C(C)O)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N1[Si](C)(C)C12044.3Standard polar33892256
Annomuricatin B,2TMS,isomer #23CC(C)CC1NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)C(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC1=O6472.7Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #23CC(C)CC1NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)C(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC1=O5715.4Standard non polar33892256
Annomuricatin B,2TMS,isomer #23CC(C)CC1NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)C(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC1=O12138.4Standard polar33892256
Annomuricatin B,2TMS,isomer #24CC(C)CC1NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC(=O)C(C)N([Si](C)(C)C)C(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC1=O6480.0Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #24CC(C)CC1NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC(=O)C(C)N([Si](C)(C)C)C(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC1=O5732.6Standard non polar33892256
Annomuricatin B,2TMS,isomer #24CC(C)CC1NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC(=O)C(C)N([Si](C)(C)C)C(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC1=O12077.5Standard polar33892256
Annomuricatin B,2TMS,isomer #25CC(C)CC1NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(N)=O)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC1=O6471.4Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #25CC(C)CC1NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(N)=O)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC1=O5691.9Standard non polar33892256
Annomuricatin B,2TMS,isomer #25CC(C)CC1NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(N)=O)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC1=O12155.1Standard polar33892256
Annomuricatin B,2TMS,isomer #26CC(C)CC1NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O)N([Si](C)(C)C)C(=O)CNC1=O6451.1Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #26CC(C)CC1NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O)N([Si](C)(C)C)C(=O)CNC1=O5722.0Standard non polar33892256
Annomuricatin B,2TMS,isomer #26CC(C)CC1NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O)N([Si](C)(C)C)C(=O)CNC1=O12197.0Standard polar33892256
Annomuricatin B,2TMS,isomer #27CC(C)CC1NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CN([Si](C)(C)C)C1=O6500.8Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #27CC(C)CC1NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CN([Si](C)(C)C)C1=O5756.6Standard non polar33892256
Annomuricatin B,2TMS,isomer #27CC(C)CC1NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CN([Si](C)(C)C)C1=O12099.2Standard polar33892256
Annomuricatin B,2TMS,isomer #28CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C(=O)C(C)N([Si](C)(C)C)C(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC1=O6347.5Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #28CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C(=O)C(C)N([Si](C)(C)C)C(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC1=O5738.6Standard non polar33892256
Annomuricatin B,2TMS,isomer #28CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C(=O)C(C)N([Si](C)(C)C)C(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC1=O11620.9Standard polar33892256
Annomuricatin B,2TMS,isomer #29CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C(=O)C(C)NC(=O)C(CC(N)=O)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC1=O6355.0Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #29CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C(=O)C(C)NC(=O)C(CC(N)=O)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC1=O5727.2Standard non polar33892256
Annomuricatin B,2TMS,isomer #29CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C(=O)C(C)NC(=O)C(CC(N)=O)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC1=O11585.9Standard polar33892256
Annomuricatin B,2TMS,isomer #3CC(C)CC1NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O[Si](C)(C)C)NC(=O)CNC1=O6583.2Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #3CC(C)CC1NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O[Si](C)(C)C)NC(=O)CNC1=O5701.1Standard non polar33892256
Annomuricatin B,2TMS,isomer #3CC(C)CC1NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O[Si](C)(C)C)NC(=O)CNC1=O12670.1Standard polar33892256
Annomuricatin B,2TMS,isomer #30CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O)N([Si](C)(C)C)C(=O)CNC1=O6338.0Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #30CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O)N([Si](C)(C)C)C(=O)CNC1=O5749.4Standard non polar33892256
Annomuricatin B,2TMS,isomer #30CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O)N([Si](C)(C)C)C(=O)CNC1=O11621.1Standard polar33892256
Annomuricatin B,2TMS,isomer #31CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CN([Si](C)(C)C)C1=O6380.9Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #31CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CN([Si](C)(C)C)C1=O5795.1Standard non polar33892256
Annomuricatin B,2TMS,isomer #31CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CN([Si](C)(C)C)C1=O11535.5Standard polar33892256
Annomuricatin B,2TMS,isomer #32CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)N([Si](C)(C)C)C(=O)C(CC(N)=O)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC1=O6370.2Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #32CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)N([Si](C)(C)C)C(=O)C(CC(N)=O)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC1=O5727.0Standard non polar33892256
Annomuricatin B,2TMS,isomer #32CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)N([Si](C)(C)C)C(=O)C(CC(N)=O)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC1=O11624.2Standard polar33892256
Annomuricatin B,2TMS,isomer #33CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)N([Si](C)(C)C)C(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O)N([Si](C)(C)C)C(=O)CNC1=O6333.9Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #33CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)N([Si](C)(C)C)C(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O)N([Si](C)(C)C)C(=O)CNC1=O5775.4Standard non polar33892256
Annomuricatin B,2TMS,isomer #33CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)N([Si](C)(C)C)C(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O)N([Si](C)(C)C)C(=O)CNC1=O11572.9Standard polar33892256
Annomuricatin B,2TMS,isomer #34CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)N([Si](C)(C)C)C(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CN([Si](C)(C)C)C1=O6389.2Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #34CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)N([Si](C)(C)C)C(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CN([Si](C)(C)C)C1=O5811.2Standard non polar33892256
Annomuricatin B,2TMS,isomer #34CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)N([Si](C)(C)C)C(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CN([Si](C)(C)C)C1=O11484.8Standard polar33892256
Annomuricatin B,2TMS,isomer #35CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(N)=O)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C(C)O)N([Si](C)(C)C)C(=O)CNC1=O6332.5Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #35CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(N)=O)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C(C)O)N([Si](C)(C)C)C(=O)CNC1=O5736.0Standard non polar33892256
Annomuricatin B,2TMS,isomer #35CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(N)=O)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C(C)O)N([Si](C)(C)C)C(=O)CNC1=O11602.7Standard polar33892256
Annomuricatin B,2TMS,isomer #36CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(N)=O)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CN([Si](C)(C)C)C1=O6387.3Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #36CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(N)=O)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CN([Si](C)(C)C)C1=O5767.6Standard non polar33892256
Annomuricatin B,2TMS,isomer #36CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(N)=O)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CN([Si](C)(C)C)C1=O11553.8Standard polar33892256
Annomuricatin B,2TMS,isomer #37CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O)N([Si](C)(C)C)C(=O)CN([Si](C)(C)C)C1=O6323.6Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #37CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O)N([Si](C)(C)C)C(=O)CN([Si](C)(C)C)C1=O5793.8Standard non polar33892256
Annomuricatin B,2TMS,isomer #37CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O)N([Si](C)(C)C)C(=O)CN([Si](C)(C)C)C1=O11675.0Standard polar33892256
Annomuricatin B,2TMS,isomer #4CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O[Si](C)(C)C)NC(=O)CNC1=O6449.8Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #4CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O[Si](C)(C)C)NC(=O)CNC1=O5718.2Standard non polar33892256
Annomuricatin B,2TMS,isomer #4CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)C(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O[Si](C)(C)C)NC(=O)CNC1=O12114.0Standard polar33892256
Annomuricatin B,2TMS,isomer #5CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)N([Si](C)(C)C)C(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O[Si](C)(C)C)NC(=O)CNC1=O6446.6Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #5CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)N([Si](C)(C)C)C(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O[Si](C)(C)C)NC(=O)CNC1=O5746.1Standard non polar33892256
Annomuricatin B,2TMS,isomer #5CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)N([Si](C)(C)C)C(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O[Si](C)(C)C)NC(=O)CNC1=O12052.6Standard polar33892256
Annomuricatin B,2TMS,isomer #6CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(N)=O)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C(C)O[Si](C)(C)C)NC(=O)CNC1=O6452.2Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #6CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(N)=O)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C(C)O[Si](C)(C)C)NC(=O)CNC1=O5705.8Standard non polar33892256
Annomuricatin B,2TMS,isomer #6CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(N)=O)N([Si](C)(C)C)C(=O)C2CCCN2C(=O)C(C(C)O[Si](C)(C)C)NC(=O)CNC1=O12132.9Standard polar33892256
Annomuricatin B,2TMS,isomer #7CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O[Si](C)(C)C)N([Si](C)(C)C)C(=O)CNC1=O6473.3Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #7CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O[Si](C)(C)C)N([Si](C)(C)C)C(=O)CNC1=O5753.1Standard non polar33892256
Annomuricatin B,2TMS,isomer #7CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O[Si](C)(C)C)N([Si](C)(C)C)C(=O)CNC1=O12195.2Standard polar33892256
Annomuricatin B,2TMS,isomer #8CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O[Si](C)(C)C)NC(=O)CN([Si](C)(C)C)C1=O6464.9Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #8CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O[Si](C)(C)C)NC(=O)CN([Si](C)(C)C)C1=O5772.0Standard non polar33892256
Annomuricatin B,2TMS,isomer #8CC(C)CC1NC(=O)C(CC2=C[NH]C3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O[Si](C)(C)C)NC(=O)CN([Si](C)(C)C)C1=O11999.8Standard polar33892256
Annomuricatin B,2TMS,isomer #9CC(C)CC1C(=O)NCC(=O)NC(C(C)O)C(=O)N2CCCC2C(=O)NC(CC(=O)N[Si](C)(C)C)C(=O)NC(C)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N1[Si](C)(C)C6474.3Semi standard non polar33892256
Annomuricatin B,2TMS,isomer #9CC(C)CC1C(=O)NCC(=O)NC(C(C)O)C(=O)N2CCCC2C(=O)NC(CC(=O)N[Si](C)(C)C)C(=O)NC(C)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N1[Si](C)(C)C5801.0Standard non polar33892256
Annomuricatin B,2TMS,isomer #9CC(C)CC1C(=O)NCC(=O)NC(C(C)O)C(=O)N2CCCC2C(=O)NC(CC(=O)N[Si](C)(C)C)C(=O)NC(C)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N1[Si](C)(C)C12155.6Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annomuricatin B 10V, Positive-QTOFsplash10-00di-0000000900-91fb58bbf103b0e5839c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annomuricatin B 20V, Positive-QTOFsplash10-0kmi-0000002900-e6a42d5ee2f7956ea4662016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annomuricatin B 40V, Positive-QTOFsplash10-0api-9720100000-8e3218b31f61e46078e92016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annomuricatin B 10V, Negative-QTOFsplash10-00ds-5100008900-2e5a5a5e8939035e862b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annomuricatin B 20V, Negative-QTOFsplash10-00dl-6112019400-eb22ac470fddf57eada62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annomuricatin B 40V, Negative-QTOFsplash10-00dl-9632000000-5e1a5c0d9cdef4d858472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annomuricatin B 10V, Positive-QTOFsplash10-0006-0000000900-f51c09eafb4a055440b82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annomuricatin B 20V, Positive-QTOFsplash10-007o-0200005900-71395f419798a99132452021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annomuricatin B 40V, Positive-QTOFsplash10-001i-1900012000-856bdc1fa6c9c48645ae2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annomuricatin B 10V, Negative-QTOFsplash10-000i-0000000900-80d068da2cb320269cad2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annomuricatin B 20V, Negative-QTOFsplash10-000i-1200033900-905f85cef09a9bc085782021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annomuricatin B 40V, Negative-QTOFsplash10-0f9x-5900050100-2b6c2a87d7678355560c2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008823
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available