NP-MRD: Showing NP-Card for Microseiramide (NP0014293)

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Record Information

Version

2.0

Created at

2021-01-05 23:30:15 UTC

Updated at

2021-07-15 17:16:54 UTC

NP-MRD ID

NP0014293

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Microseiramide

Provided By

NPAtlas

Description

Microseiramide is found in Microseira. Microseiramide was first documented in 2015 (PMID: 26089995). Based on a literature review very few articles have been published on Microseiramide.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107013D          

110112  0  0  0  0            999 V2000
   -6.3815   -2.1177    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0113   -0.7437    0.6684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7413   -0.6053   -0.1264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6825   -1.3847   -1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3384   -1.8190    1.3981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3766   -2.8163    1.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752   -3.2621    2.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579   -3.4365    0.1324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9680   -4.4060   -0.3201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6435   -5.1111   -1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6272   -5.0030   -2.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

110112  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042107013D          

110112  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0014293

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H56N8O9/c1-7-21(6)30-36(53)41-25(18-46)33(50)43-29(20(4)5)37(54)45-15-11-14-26(45)34(51)39-23(16-22-12-9-8-10-13-22)31(48)42-28(19(2)3)35(52)40-24(17-27(38)47)32(49)44-30/h8-10,12-13,19-21,23-26,28-30,46H,7,11,14-18H2,1-6H3,(H2,38,47)(H,39,51)(H,40,52)(H,41,53)(H,42,48)(H,43,50)(H,44,49)/t21-,23-,24-,25-,26-,28-,29-,30-/m0/s1

> <INCHI_KEY>
FXQYYQRZKVKMDS-RITHUONJSA-N

> <FORMULA>
C37H56N8O9

> <MOLECULAR_WEIGHT>
756.902

> <EXACT_MASS>
756.417025415

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
79.64536686335585

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S,6S,9S,12S,15S,18S,23aS)-3-benzyl-12-[(2S)-butan-2-yl]-15-(hydroxymethyl)-1,4,7,10,13,16,19-heptaoxo-6,18-bis(propan-2-yl)-docosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-9-yl]acetamide

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
-1.2152511973333335

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.820723603679188

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.419431535444884

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8443995849632993

> <JCHEM_POLAR_SURFACE_AREA>
258.22999999999996

> <JCHEM_REFRACTIVITY>
194.3790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3S,6S,9S,12S,15S,18S,23aS)-3-benzyl-12-[(2S)-butan-2-yl]-15-(hydroxymethyl)-6,18-diisopropyl-1,4,7,10,13,16,19-heptaoxo-hexadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-9-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

110112  0  0  0  0  0  0  0  0999 V2000
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    0.4093    4.3644   -2.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9999    5.1702    0.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7685    2.8215    0.3347 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.3392    0.5939    1.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5065    0.3267    2.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3105    5.1785    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540    3.9252    1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780    2.8072   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330    5.6397   -1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9845    4.7065   -2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2832    3.0542   -2.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9211    4.4657   -3.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551    3.3546   -3.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040    5.0575   -3.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    4.6489   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836    5.1924    1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7102    2.5096   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8099    2.1598    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1845    3.5948    1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6393    4.2798    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1982    2.3496    1.6687 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
  3  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  1  0
 11 13  2  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 24 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 42 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 49 52  1  0
 52 53  1  0
 53 54  2  0
 53  5  1  0
 31 26  1  0
 39 35  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  6
  4 61  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  6
  6 65  1  0
  9 66  1  6
 10 67  1  0
 10 68  1  0
 12 69  1  0
 12 70  1  0
 14 71  1  0
 17 72  1  6
 18 73  1  6
 19 74  1  0
 19 75  1  0
 19 76  1  0
 20 77  1  0
 20 78  1  0
 20 79  1  0
 21 80  1  0
 24 81  1  6
 25 82  1  0
 25 83  1  0
 27 84  1  0
 28 85  1  0
 29 86  1  0
 30 87  1  0
 31 88  1  0
 32 89  1  0
 35 90  1  6
 36 91  1  0
 36 92  1  0
 37 93  1  0
 37 94  1  0
 38 95  1  0
 38 96  1  0
 42 97  1  6
 43 98  1  1
 44 99  1  0
 44100  1  0
 44101  1  0
 45102  1  0
 45103  1  0
 45104  1  0
 46105  1  0
 49106  1  6
 50107  1  0
 50108  1  0
 51109  1  0
 52110  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.381  -2.118   1.089  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.011  -0.744   0.668  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.741  -0.605  -0.126  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.683  -1.385  -1.385  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.474  -0.607   0.644  0.00  0.00           C+0
HETATM    6  N   UNK     0      -3.338  -1.819   1.398  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.377  -2.816   1.372  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.875  -3.262   2.470  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.858  -3.437   0.132  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.968  -4.406  -0.320  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.644  -5.111  -1.559  0.00  0.00           C+0
HETATM   12  N   UNK     0      -3.635  -6.050  -2.025  0.00  0.00           N+0
HETATM   13  O   UNK     0      -1.627  -5.003  -2.255  0.00  0.00           O+0
HETATM   14  N   UNK     0      -0.719  -4.306   0.427  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.564  -4.296  -0.128  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.004  -5.361  -0.718  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.549  -3.179  -0.139  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.944  -3.733  -0.369  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.305  -4.713   0.756  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.048  -4.502  -1.643  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.488  -2.384   1.048  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.461  -1.680   1.737  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.639  -1.943   2.982  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.374  -0.610   1.227  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.763  -1.035   1.688  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.814  -0.087   1.265  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.375  -0.265   0.020  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.371   0.560  -0.457  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.837   1.596   0.310  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.292   1.791   1.554  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.293   0.958   2.022  0.00  0.00           C+0
HETATM   32  N   UNK     0       3.010   0.689   1.783  0.00  0.00           N+0
HETATM   33  C   UNK     0       2.071   1.596   1.341  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.149   1.943   2.178  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.908   2.278   0.037  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.103   2.290  -0.850  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.007   3.283  -0.174  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.108   4.122   0.703  0.00  0.00           C+0
HETATM   39  N   UNK     0       1.761   3.715   0.262  0.00  0.00           N+0
HETATM   40  C   UNK     0       0.571   4.428   0.077  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.571   5.676   0.367  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.726   3.906  -0.427  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.851   4.534  -1.823  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.083   4.146  -2.552  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.409   4.364  -2.632  0.00  0.00           C+0
HETATM   46  N   UNK     0      -1.782   4.471   0.379  0.00  0.00           N+0
HETATM   47  C   UNK     0      -3.163   4.188   0.319  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.000   5.170   0.244  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.769   2.821   0.335  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.219   3.044   0.743  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.745   3.943  -0.185  0.00  0.00           O+0
HETATM   52  N   UNK     0      -3.068   1.903   1.208  0.00  0.00           N+0
HETATM   53  C   UNK     0      -3.339   0.594   1.537  0.00  0.00           C+0
HETATM   54  O   UNK     0      -3.506   0.327   2.790  0.00  0.00           O+0
HETATM   55  H   UNK     0      -7.430  -2.363   0.728  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.450  -2.145   2.209  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.739  -2.934   0.772  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.884  -0.296   0.114  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.880  -0.081   1.571  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.879   0.498  -0.540  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.341  -2.283  -1.389  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.988  -0.774  -2.249  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.628  -1.741  -1.558  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.643  -0.628  -0.108  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.118  -1.949   2.126  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.651  -2.658  -0.588  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.094  -5.177   0.504  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.946  -3.936  -0.405  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.573  -5.737  -2.355  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.442  -7.074  -2.045  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.939  -5.049   1.166  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.330  -2.518  -1.006  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.633  -2.876  -0.422  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.997  -5.512   0.381  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.409  -5.227   1.138  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.878  -4.187   1.556  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.259  -4.285  -2.385  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.013  -4.211  -2.142  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.186  -5.613  -1.485  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.490  -2.347   1.462  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.383  -0.621   0.143  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.737  -1.017   2.804  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.038  -2.021   1.294  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.049  -1.070  -0.639  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.816   0.414  -1.448  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.621   2.226  -0.096  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.663   2.619   2.164  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.877   1.124   3.013  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.553   0.956   2.664  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.999   1.886  -0.495  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.743   2.750  -1.822  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.543   1.349  -1.131  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.507   3.886  -0.958  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.791   2.813   0.434  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.311   5.178   0.447  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.254   3.925   1.764  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.778   2.807  -0.488  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.933   5.640  -1.599  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.985   4.707  -2.240  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.283   3.054  -2.565  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.921   4.466  -3.629  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.555   3.355  -3.019  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.404   5.058  -3.503  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.303   4.649  -2.038  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.484   5.192   1.106  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.710   2.510  -0.748  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.810   2.160   0.883  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.184   3.595   1.721  0.00  0.00           H+0
HETATM  109  H   UNK     0      -6.639   4.280   0.096  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.198   2.350   1.669  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1    3   58   59                                             
CONECT    3    2    4    5   60                                             
CONECT    4    3   61   62   63                                             
CONECT    5    3    6   53   64                                             
CONECT    6    5    7   65                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14   66                                             
CONECT   10    9   11   67   68                                             
CONECT   11   10   12   13                                                  
CONECT   12   11   69   70                                                  
CONECT   13   11                                                            
CONECT   14    9   15   71                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   21   72                                             
CONECT   18   17   19   20   73                                             
CONECT   19   18   74   75   76                                             
CONECT   20   18   77   78   79                                             
CONECT   21   17   22   80                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   32   81                                             
CONECT   25   24   26   82   83                                             
CONECT   26   25   27   31                                                  
CONECT   27   26   28   84                                                  
CONECT   28   27   29   85                                                  
CONECT   29   28   30   86                                                  
CONECT   30   29   31   87                                                  
CONECT   31   30   26   88                                                  
CONECT   32   24   33   89                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   39   90                                             
CONECT   36   35   37   91   92                                             
CONECT   37   36   38   93   94                                             
CONECT   38   37   39   95   96                                             
CONECT   39   38   40   35                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   46   97                                             
CONECT   43   42   44   45   98                                             
CONECT   44   43   99  100  101                                             
CONECT   45   43  102  103  104                                             
CONECT   46   42   47  105                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   52  106                                             
CONECT   50   49   51  107  108                                             
CONECT   51   50  109                                                       
CONECT   52   49   53  110                                                  
CONECT   53   52   54    5                                                  
CONECT   54   53                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    2                                                            
CONECT   59    2                                                            
CONECT   60    3                                                            
CONECT   61    4                                                            
CONECT   62    4                                                            
CONECT   63    4                                                            
CONECT   64    5                                                            
CONECT   65    6                                                            
CONECT   66    9                                                            
CONECT   67   10                                                            
CONECT   68   10                                                            
CONECT   69   12                                                            
CONECT   70   12                                                            
CONECT   71   14                                                            
CONECT   72   17                                                            
CONECT   73   18                                                            
CONECT   74   19                                                            
CONECT   75   19                                                            
CONECT   76   19                                                            
CONECT   77   20                                                            
CONECT   78   20                                                            
CONECT   79   20                                                            
CONECT   80   21                                                            
CONECT   81   24                                                            
CONECT   82   25                                                            
CONECT   83   25                                                            
CONECT   84   27                                                            
CONECT   85   28                                                            
CONECT   86   29                                                            
CONECT   87   30                                                            
CONECT   88   31                                                            
CONECT   89   32                                                            
CONECT   90   35                                                            
CONECT   91   36                                                            
CONECT   92   36                                                            
CONECT   93   37                                                            
CONECT   94   37                                                            
CONECT   95   38                                                            
CONECT   96   38                                                            
CONECT   97   42                                                            
CONECT   98   43                                                            
CONECT   99   44                                                            
CONECT  100   44                                                            
CONECT  101   44                                                            
CONECT  102   45                                                            
CONECT  103   45                                                            
CONECT  104   45                                                            
CONECT  105   46                                                            
CONECT  106   49                                                            
CONECT  107   50                                                            
CONECT  108   50                                                            
CONECT  109   51                                                            
CONECT  110   52                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  224    0
END

RDKit          3D

110112  0  0  0  0  0  0  0  0999 V2000
   -6.3815   -2.1177    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0113   -0.7437    0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413   -0.6053   -0.1264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6825   -1.3847   -1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4738   -0.6071    0.6441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3384   -1.8190    1.3981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3766   -2.8163    1.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752   -3.2621    2.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579   -3.4365    0.1324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9680   -4.4060   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -5.1111   -1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-[(3S,6S,9S,12S,15S,18S,23AS)-3-benzyl-12-[(2S)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-15-(hydroxymethyl)-19-oxo-6,18-bis(propan-2-yl)-3H,6H,9H,12H,15H,18H,19H,21H,22H,23H,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-9-yl]ethanimidate	Generator

Chemical Formula

C₃₇H₅₆N₈O₉

Average Mass

756.9020 Da

Monoisotopic Mass

756.41703 Da

IUPAC Name

2-[(3S,6S,9S,12S,15S,18S,23aS)-3-benzyl-12-[(2S)-butan-2-yl]-15-(hydroxymethyl)-1,4,7,10,13,16,19-heptaoxo-6,18-bis(propan-2-yl)-docosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-9-yl]acetamide

Traditional Name

2-[(3S,6S,9S,12S,15S,18S,23aS)-3-benzyl-12-[(2S)-butan-2-yl]-15-(hydroxymethyl)-6,18-diisopropyl-1,4,7,10,13,16,19-heptaoxo-hexadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-9-yl]acetamide

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC1=O)C(C)C)C(C)C

InChI Identifier

InChI=1S/C37H56N8O9/c1-7-21(6)30-36(53)41-25(18-46)33(50)43-29(20(4)5)37(54)45-15-11-14-26(45)34(51)39-23(16-22-12-9-8-10-13-22)31(48)42-28(19(2)3)35(52)40-24(17-27(38)47)32(49)44-30/h8-10,12-13,19-21,23-26,28-30,46H,7,11,14-18H2,1-6H3,(H2,38,47)(H,39,51)(H,40,52)(H,41,53)(H,42,48)(H,43,50)(H,44,49)/t21-,23-,24-,25-,26-,28-,29-,30-/m0/s1

InChI Key

FXQYYQRZKVKMDS-RITHUONJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Microseira	NPAtlas	26089995

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	0.43	ALOGPS
logP	-1.2	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	11.42	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	258.23 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	194.38 m³·mol⁻¹	ChemAxon
Polarizability	79.65 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA014658

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442078

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122368192

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Luo S, Krunic A, Chlipala GE, Orjala J: Microseiramide from the Freshwater Cyanobacterium Microseira sp. UIC 10445. Phytochem Lett. 2015 Sep 1;13:47-52. doi: 10.1016/j.phytol.2015.05.003. [PubMed:26089995 ]

Showing NP-Card for Microseiramide (NP0014293)

MOL for NP0014293 (Microseiramide)

3D MOL for NP0014293 (Microseiramide)

3D SDF for NP0014293 (Microseiramide)

3D-SDF for NP0014293 (Microseiramide)

PDB for NP0014293 (Microseiramide)

3D PDB for NP0014293 (Microseiramide)

SMILES for NP0014293 (Microseiramide)

INCHI for NP0014293 (Microseiramide)

Structure for NP0014293 (Microseiramide)

3D Structure for NP0014293 (Microseiramide)