NP-MRD: Showing NP-Card for Cyanopeptolin 911 (NP0006360)

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Record Information

Version

2.0

Created at

2020-12-09 03:23:47 UTC

Updated at

2021-07-15 16:54:35 UTC

NP-MRD ID

NP0006360

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cyanopeptolin 911

Provided By

NPAtlas

Description

Cyanopeptolin 911 is found in Microcystis sp. Based on a literature review very few articles have been published on N-[5-benzyl-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-4,11-dimethyl-2-(2-methylpropyl)-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119043D          

124126  0  0  0  0            999 V2000
   -6.4507   -2.1175   -1.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9957   -2.7360   -0.5146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7231   -4.2009   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9681   -2.0607    0.2902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6173   -1.8136   -0.3226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5384   -0.9480   -1.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0217   -1.4642   -2.5506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9123    0.4039   -1.6612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6960    0.7718   -2.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477    1.5463   -0.8568 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.7109    3.4243   -0.1977 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.6940    2.7687   -0.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339    1.3645   -0.6843 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.2892    1.0654   -0.3355 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1077    2.2590   -0.5915 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    2.9638    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0687    3.9532    0.3975 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

124126  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012119043D          

124126  0  0  0  0            999 V2000
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    2.3227   -1.8066    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9868   -1.5452    1.2388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625   -1.9933    0.5140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4701   -3.4100    1.0451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4067   -3.2218    2.2166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8337   -2.9278    1.6964 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2896   -4.0864    1.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0968    0.0138    1.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6287   -1.9789   -2.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0006360

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H61N9O14S/c1-20(2)17-27-37(56)47(6)26(18-23-11-8-7-9-12-23)33(52)45-30(21(3)4)38(57)62-22(5)31(46-34(53)28(49)19-61-63(58,59)60)35(54)43-24(13-10-16-42-39(40)41)32(51)44-25-14-15-29(50)48(27)36(25)55/h7-9,11-12,20-22,24-31,49-50H,10,13-19H2,1-6H3,(H,43,54)(H,44,51)(H,45,52)(H,46,53)(H4,40,41,42)(H,58,59,60)/t22-,24-,25-,26+,27-,28+,29-,30+,31-/m0/s1

> <INCHI_KEY>
VEXSXZZUUJNXII-UHFFFAOYSA-N

> <FORMULA>
C39H61N9O14S

> <MOLECULAR_WEIGHT>
912.03

> <EXACT_MASS>
911.405868854

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
91.79474356839792

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-{[(5R,8R,11S,12S,15S,18S,21S)-5-benzyl-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-hydroxyethoxy]sulfonic acid

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-2.3034152201898483

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.294971112654059

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8834752213415111

> <JCHEM_PKA_STRONGEST_BASIC>
10.664514102712682

> <JCHEM_POLAR_SURFACE_AREA>
351.7799999999999

> <JCHEM_REFRACTIVITY>
220.7773000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(5R,8R,11S,12S,15S,18S,21S)-5-benzyl-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-8-isopropyl-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-hydroxyethoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

124126  0  0  0  0  0  0  0  0999 V2000
   -6.4507   -2.1175   -1.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9957   -2.7360   -0.5146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7231   -4.2009   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9681   -2.0607    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6173   -1.8136   -0.3226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5384   -0.9480   -1.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0217   -1.4642   -2.5506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9123    0.4039   -1.6612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6960    0.7718   -2.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477    1.5463   -0.8568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7293    2.4069   -0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7802    1.8077    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9408    1.3204   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9213    0.7292    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7333    0.6255    1.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5636    1.1131    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6122    1.6906    1.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494    2.3666   -1.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3991    2.0644   -2.8865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    3.4134   -1.1891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109    3.4243   -0.1977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8668    4.7301    0.5988 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2098    4.8242    1.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283    4.8422    1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868    3.5035   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406    4.3654   -1.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940    2.7687   -0.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339    1.3645   -0.6843 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5677    0.7267   -2.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892    1.0654   -0.3355 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1077    2.2590   -0.5915 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    2.9638    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7991    2.6016    1.5703 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096    4.1544   -0.0012 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5265    4.4174   -1.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0687    3.9532    0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.451  -2.118  -1.789  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.996  -2.736  -0.515  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.723  -4.201  -0.818  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.968  -2.061   0.290  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.617  -1.814  -0.323  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.538  -0.948  -1.458  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.022  -1.464  -2.551  0.00  0.00           O+0
HETATM    8  N   UNK     0      -3.912   0.404  -1.661  0.00  0.00           N+0
HETATM    9  C   UNK     0      -4.696   0.772  -2.858  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.548   1.546  -0.857  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.729   2.407  -0.510  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.780   1.808   0.266  0.00  0.00           C+0
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HETATM   14  C   UNK     0      -7.921   0.729   0.560  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.733   0.626   1.914  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.564   1.113   2.463  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.612   1.691   1.649  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.549   2.367  -1.640  0.00  0.00           C+0
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HETATM   21  C   UNK     0      -0.711   3.424  -0.198  0.00  0.00           C+0
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HETATM   23  C   UNK     0       0.210   4.824   1.663  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.228   4.842   1.231  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.587   3.503  -0.974  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.541   4.365  -1.924  0.00  0.00           O+0
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HETATM   33  O   UNK     0       4.799   2.602   1.570  0.00  0.00           O+0
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HETATM   36  C   UNK     0       7.069   3.953   0.398  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.809   5.113   0.103  0.00  0.00           O+0
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HETATM   42  C   UNK     0       3.773  -0.053  -1.168  0.00  0.00           C+0
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HETATM   46  C   UNK     0       3.729  -3.413  -0.334  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.237  -4.456   0.645  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.266  -5.573   0.756  0.00  0.00           C+0
HETATM   49  N   UNK     0       5.516  -5.026   1.222  0.00  0.00           N+0
HETATM   50  C   UNK     0       6.519  -4.963   0.422  0.00  0.00           C+0
HETATM   51  N   UNK     0       6.369  -5.435  -0.904  0.00  0.00           N+0
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HETATM   53  C   UNK     0       2.323  -1.807   0.859  0.00  0.00           C+0
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HETATM   64  H   UNK     0      -5.629  -1.979  -2.507  0.00  0.00           H+0
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HETATM   67  H   UNK     0      -6.936  -2.787   0.143  0.00  0.00           H+0
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HETATM   75  H   UNK     0      -5.707   0.381  -2.764  0.00  0.00           H+0
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HETATM   77  H   UNK     0      -3.113   1.249   0.120  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.122   2.943  -1.421  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.303   3.267   0.103  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.175   1.373  -1.293  0.00  0.00           H+0
HETATM   81  H   UNK     0      -8.834   0.352   0.111  0.00  0.00           H+0
HETATM   82  H   UNK     0      -8.513   0.162   2.510  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.451   1.014   3.534  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.696   2.071   2.094  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.927   4.383  -1.632  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.729   2.604   0.511  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.724   5.614  -0.061  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.439   3.843   2.122  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.113   5.364   1.311  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.217   5.449   2.480  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.000   5.243   0.521  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.586   3.893   1.656  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.118   5.549   2.105  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.224   0.972   0.127  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.868   1.446  -2.552  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.103  -0.263  -1.920  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.496   0.755  -2.610  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.386   0.908   0.753  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.117   2.557  -1.611  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.201   5.022   0.555  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.017   3.716  -1.869  0.00  0.00           H+0
HETATM  102  H   UNK     0       7.133   3.767   1.477  0.00  0.00           H+0
HETATM  103  H   UNK     0       7.530   3.127  -0.148  0.00  0.00           H+0
HETATM  104  H   UNK     0      10.648   5.213   2.301  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.052  -1.565  -2.429  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.810  -2.780  -0.897  0.00  0.00           H+0
HETATM  107  H   UNK     0       3.945  -3.894  -1.297  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.685  -3.013   0.064  0.00  0.00           H+0
HETATM  109  H   UNK     0       2.293  -4.896   0.294  0.00  0.00           H+0
HETATM  110  H   UNK     0       3.064  -4.024   1.650  0.00  0.00           H+0
HETATM  111  H   UNK     0       4.410  -6.018  -0.247  0.00  0.00           H+0
HETATM  112  H   UNK     0       3.900  -6.382   1.423  0.00  0.00           H+0
HETATM  113  H   UNK     0       6.404  -6.451  -1.086  0.00  0.00           H+0
HETATM  114  H   UNK     0       6.224  -4.719  -1.669  0.00  0.00           H+0
HETATM  115  H   UNK     0       8.450  -5.074   1.326  0.00  0.00           H+0
HETATM  116  H   UNK     0       7.992  -3.410   0.860  0.00  0.00           H+0
HETATM  117  H   UNK     0       0.822  -0.988   2.106  0.00  0.00           H+0
HETATM  118  H   UNK     0      -0.044  -1.998  -0.580  0.00  0.00           H+0
HETATM  119  H   UNK     0      -0.854  -4.051   0.258  0.00  0.00           H+0
HETATM  120  H   UNK     0       0.461  -3.873   1.453  0.00  0.00           H+0
HETATM  121  H   UNK     0      -1.080  -2.342   2.786  0.00  0.00           H+0
HETATM  122  H   UNK     0      -1.465  -4.138   2.803  0.00  0.00           H+0
HETATM  123  H   UNK     0      -3.404  -2.573   2.539  0.00  0.00           H+0
HETATM  124  H   UNK     0      -2.845  -4.455   0.415  0.00  0.00           H+0
CONECT    1    2   64   65   66                                             
CONECT    2    1    3    4   67                                             
CONECT    3    2   68   69   70                                             
CONECT    4    2    5   71   72                                             
CONECT    5    4    6   61   73                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8   74   75   76                                             
CONECT   10    8   11   18   77                                             
CONECT   11   10   12   78   79                                             
CONECT   12   11   13   17                                                  
CONECT   13   12   14   80                                                  
CONECT   14   13   15   81                                                  
CONECT   15   14   16   82                                                  
CONECT   16   15   17   83                                                  
CONECT   17   16   12   84                                                  
CONECT   18   10   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   85                                                  
CONECT   21   20   22   25   86                                             
CONECT   22   21   23   24   87                                             
CONECT   23   22   88   89   90                                             
CONECT   24   22   91   92   93                                             
CONECT   25   21   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30   94                                             
CONECT   29   28   95   96   97                                             
CONECT   30   28   31   42   98                                             
CONECT   31   30   32   99                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36  100                                             
CONECT   35   34  101                                                       
CONECT   36   34   37  102  103                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38  104                                                       
CONECT   42   30   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45  105                                                  
CONECT   45   44   46   53  106                                             
CONECT   46   45   47  107  108                                             
CONECT   47   46   48  109  110                                             
CONECT   48   47   49  111  112                                             
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50  113  114                                                  
CONECT   52   50  115  116                                                  
CONECT   53   45   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56  117                                                  
CONECT   56   55   57   62  118                                             
CONECT   57   56   58  119  120                                             
CONECT   58   57   59  121  122                                             
CONECT   59   58   60   61  123                                             
CONECT   60   59  124                                                       
CONECT   61   59   62    5                                                  
CONECT   62   61   63   56                                                  
CONECT   63   62                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    2                                                            
CONECT   68    3                                                            
CONECT   69    3                                                            
CONECT   70    3                                                            
CONECT   71    4                                                            
CONECT   72    4                                                            
CONECT   73    5                                                            
CONECT   74    9                                                            
CONECT   75    9                                                            
CONECT   76    9                                                            
CONECT   77   10                                                            
CONECT   78   11                                                            
CONECT   79   11                                                            
CONECT   80   13                                                            
CONECT   81   14                                                            
CONECT   82   15                                                            
CONECT   83   16                                                            
CONECT   84   17                                                            
CONECT   85   20                                                            
CONECT   86   21                                                            
CONECT   87   22                                                            
CONECT   88   23                                                            
CONECT   89   23                                                            
CONECT   90   23                                                            
CONECT   91   24                                                            
CONECT   92   24                                                            
CONECT   93   24                                                            
CONECT   94   28                                                            
CONECT   95   29                                                            
CONECT   96   29                                                            
CONECT   97   29                                                            
CONECT   98   30                                                            
CONECT   99   31                                                            
CONECT  100   34                                                            
CONECT  101   35                                                            
CONECT  102   36                                                            
CONECT  103   36                                                            
CONECT  104   41                                                            
CONECT  105   44                                                            
CONECT  106   45                                                            
CONECT  107   46                                                            
CONECT  108   46                                                            
CONECT  109   47                                                            
CONECT  110   47                                                            
CONECT  111   48                                                            
CONECT  112   48                                                            
CONECT  113   51                                                            
CONECT  114   51                                                            
CONECT  115   52                                                            
CONECT  116   52                                                            
CONECT  117   55                                                            
CONECT  118   56                                                            
CONECT  119   57                                                            
CONECT  120   57                                                            
CONECT  121   58                                                            
CONECT  122   58                                                            
CONECT  123   59                                                            
CONECT  124   60                                                            
MASTER        0    0    0    0    0    0    0    0  124    0  252    0
END

RDKit          3D

124126  0  0  0  0  0  0  0  0999 V2000
   -6.4507   -2.1175   -1.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9957   -2.7360   -0.5146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7231   -4.2009   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9681   -2.0607    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6173   -1.8136   -0.3226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5384   -0.9480   -1.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0217   -1.4642   -2.5506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9123    0.4039   -1.6612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6960    0.7718   -2.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477    1.5463   -0.8568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7293    2.4069   -0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7802    1.8077    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9408    1.3204   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9213    0.7292    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7333    0.6255    1.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5636    1.1131    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6122    1.6906    1.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494    2.3666   -1.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3991    2.0644   -2.8865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    3.4134   -1.1891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109    3.4243   -0.1977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8668    4.7301    0.5988 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2098    4.8242    1.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283    4.8422    1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868    3.5035   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406    4.3654   -1.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940    2.7687   -0.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339    1.3645   -0.6843 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5677    0.7267   -2.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892    1.0654   -0.3355 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1077    2.2590   -0.5915 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    2.9638    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7991    2.6016    1.5703 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096    4.1544   -0.0012 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5265    4.4174   -1.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0687    3.9532    0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8095    5.1127    0.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4109    4.9255    0.5248 S   0  0  2  0  0  6  0  0  0  0  0  0
   10.2055    5.8918   -0.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9384    3.5564    0.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6592    5.3093    2.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7727   -0.0533   -1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9050    0.1645   -1.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1790   -1.2921   -1.3953 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167   -2.2825   -0.4694 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7291   -3.4131   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366   -4.4561    0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   -5.5731    0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5165   -5.0260    1.2223 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5187   -4.9631    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3686   -5.4348   -0.9043 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7486   -4.4183    0.9027 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227   -1.8066    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198   -1.6171    1.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868   -1.5452    1.2388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625   -1.9933    0.5140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4701   -3.4100    1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067   -3.2218    2.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337   -2.9278    1.6964 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2896   -4.0864    1.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896   -1.8515    0.6754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899   -1.1348    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968    0.0138    1.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6287   -1.9789   -2.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0048   -1.1909   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1781   -2.8309   -2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9360   -2.7869    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5805   -4.5440   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8344   -4.2554   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7035   -4.8352    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9169   -2.4677    1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3775   -1.0071    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426   -2.9206   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2560    0.2866   -3.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7066    0.3811   -2.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6746    1.8503   -3.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128    1.2490    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1216    2.9426   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033    3.2665    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1749    1.3734   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8341    0.3515    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5131    0.1623    2.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4506    1.0142    3.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6957    2.0708    2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267    4.3832   -1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287    2.6045    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237    5.6142   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394    3.8427    2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126    5.3639    1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2168    5.4491    2.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0003    5.2434    0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856    3.8925    1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179    5.5493    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    0.9723    0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681    1.4461   -2.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -0.2634   -1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961    0.7545   -2.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    0.9078    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1169    2.5570   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014    5.0220    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0173    3.7161   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325    3.7674    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5301    3.1275   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6482    5.2125    2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521   -1.5654   -2.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097   -2.7800   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453   -3.8936   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846   -3.0131    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935   -4.8956    0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642   -4.0240    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4102   -6.0183   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995   -6.3819    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4502   -5.0738    1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9925   -3.4101    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -0.9876    2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443   -1.9976   -0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536   -4.0515    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610   -3.8727    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0797   -2.3424    2.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651   -4.1376    2.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037   -2.5731    2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454   -4.4546    0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-[5-Benzyl-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-4,11-dimethyl-2-(2-methylpropyl)-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidate	Generator
N-[5-Benzyl-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-4,11-dimethyl-2-(2-methylpropyl)-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulphooxy)propanimidate	Generator
N-[5-Benzyl-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-4,11-dimethyl-2-(2-methylpropyl)-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulphooxy)propanimidic acid	Generator

Chemical Formula

C₃₉H₆₁N₉O₁₄S

Average Mass

912.0300 Da

Monoisotopic Mass

911.40587 Da

IUPAC Name

[(2R)-2-{[(5R,8R,11S,12S,15S,18S,21S)-5-benzyl-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-hydroxyethoxy]sulfonic acid

Traditional Name

(2R)-2-{[(5R,8R,11S,12S,15S,18S,21S)-5-benzyl-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-8-isopropyl-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-hydroxyethoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC1N2C(O)CCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(NC(=O)C(O)COS(O)(=O)=O)C(C)OC(=O)C(NC(=O)C(CC3=CC=CC=C3)N(C)C1=O)C(C)C)C2=O

InChI Identifier

InChI=1S/C39H61N9O14S/c1-20(2)17-27-37(56)47(6)26(18-23-11-8-7-9-12-23)33(52)45-30(21(3)4)38(57)62-22(5)31(46-34(53)28(49)19-61-63(58,59)60)35(54)43-24(13-10-16-42-39(40)41)32(51)44-25-14-15-29(50)48(27)36(25)55/h7-9,11-12,20-22,24-31,49-50H,10,13-19H2,1-6H3,(H,43,54)(H,44,51)(H,45,52)(H,46,53)(H4,40,41,42)(H,58,59,60)

InChI Key

VEXSXZZUUJNXII-UHFFFAOYSA-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
Microcystis sp.	NPAtlas	16678305

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	-0.77	ALOGPS
logP	-2.3	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	10.66	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	351.78 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	220.78 m³·mol⁻¹	ChemAxon
Polarizability	91.79 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

NPA028680

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146684711

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cyanopeptolin 911 (NP0006360)

MOL for NP0006360 (Cyanopeptolin 911)

3D MOL for NP0006360 (Cyanopeptolin 911)

3D SDF for NP0006360 (Cyanopeptolin 911)

3D-SDF for NP0006360 (Cyanopeptolin 911)

PDB for NP0006360 (Cyanopeptolin 911)

3D PDB for NP0006360 (Cyanopeptolin 911)

SMILES for NP0006360 (Cyanopeptolin 911)

INCHI for NP0006360 (Cyanopeptolin 911)

Structure for NP0006360 (Cyanopeptolin 911)

3D Structure for NP0006360 (Cyanopeptolin 911)