Np mrd loader

Showing NP-Card for MC-LM (NP0022747)

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Record Information
Version2.0
Created at2021-01-06 07:55:30 UTC
Updated at2021-07-15 17:39:52 UTC
NP-MRD IDNP0022747
Secondary Accession NumbersNone
Natural Product Identification
Common NameMC-LM
Provided ByNPAtlasNPAtlas Logo
Description MC-LM is found in Microcystis aeruginosa. Based on a literature review very few articles have been published on MC-LM.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0022747 (MC-LM)


  Mrv1652307042108103D          

139140  0  0  0  0            999 V2000
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 63134  1  0  0  0  0
 64135  1  0  0  0  0
 64136  1  0  0  0  0
 68137  1  0  0  0  0
 68138  1  0  0  0  0
 68139  1  0  0  0  0
M  END
Download

3D MOL for NP0022747 (MC-LM)

     RDKit          3D

139140  0  0  0  0  0  0  0  0999 V2000
   -4.4484    3.7844    2.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1927    1.5835   -1.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2443   -2.7214   -0.7503 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8171   -4.2648    0.4784 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -4.8571    1.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5463   -1.8061   -3.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846    0.2697   -2.3857 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7977    4.5506    0.4951 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0022747 (MC-LM)


  Mrv1652307042108103D          

139140  0  0  0  0            999 V2000
   -4.4484    3.7844    2.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2600    3.6210    1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0022747

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)O[H])C([H])([H])C([H])([H])SC([H])([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H71N7O12S/c1-26(2)23-37-46(62)54-40(48(65)66)30(6)42(58)51-35(21-22-68-11)45(61)50-34(18-17-27(3)24-28(4)38(67-10)25-33-15-13-12-14-16-33)29(5)41(57)52-36(47(63)64)19-20-39(56)55(9)32(8)44(60)49-31(7)43(59)53-37/h12-18,24,26,28-31,34-38,40H,8,19-23,25H2,1-7,9-11H3,(H,49,60)(H,50,61)(H,51,58)(H,52,57)(H,53,59)(H,54,62)(H,63,64)(H,65,66)/b18-17+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1

> <INCHI_KEY>
KZWVAQXKWCQPOF-XREXUNHVSA-N

> <FORMULA>
C48H71N7O12S

> <MOLECULAR_WEIGHT>
970.19

> <EXACT_MASS>
969.488141928

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
103.7680704950501

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-15-[2-(methylsulfanyl)ethyl]-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.1257796733333336

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.012009729710305

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.396250280930666

> <JCHEM_POLAR_SURFACE_AREA>
278.74

> <JCHEM_REFRACTIVITY>
257.23740000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-15-[2-(methylsulfanyl)ethyl]-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0022747 (MC-LM)

     RDKit          3D

139140  0  0  0  0  0  0  0  0999 V2000
   -4.4484    3.7844    2.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2600    3.6210    1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4801    2.4467    1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5790    2.1147    1.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5770    1.6543   -0.0881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7483    0.9870   -0.6242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1927    1.5835   -1.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9090    1.0112    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6460    2.0618    0.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2603    0.0319    1.2410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6181   -1.3658    0.9645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0770   -1.5799    1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6331   -2.9269    1.0243 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1376   -2.8135    1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6627   -3.4235   -0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2204   -1.7956   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4591   -4.0397    1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6458   -4.5177    1.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686   -4.4264    2.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1339   -3.9094   -0.8664 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4221   -4.9522   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -3.1669   -1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0949   -3.8719   -2.9062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890   -1.9335   -1.7983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5381   -1.3543   -1.1665 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2441   -2.1870   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581   -3.4324   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171   -4.2648    0.4784 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -4.8571    1.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991   -0.9412   -2.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463   -1.8061   -3.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846    0.2697   -2.3857 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646    0.9972   -1.3394 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2361    0.7824   -1.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132    0.4124   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262    0.2068   -1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1005    0.4152   -2.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3386   -0.1727   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8107   -0.4026   -0.2601 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.6131    0.5161    0.6097 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0841    0.4785    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2031   -1.0947    2.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9129   -2.2499    2.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2482   -3.1142    1.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8628   -2.8066    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1546   -1.6483   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2514    0.3600    1.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6526    1.5312    2.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5605    2.4813   -1.6047 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2300    3.2217   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488    2.8347   -1.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    1.8661   -2.3105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961    4.0539   -1.6617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545    4.8368   -0.4649 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2049    6.0618   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554    6.3208   -1.4762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627    6.9052    0.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0826    5.3518   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998    4.7281   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947    4.7453   -0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3049    4.9573   -1.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7977    4.5506    0.4951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9012    5.3922    0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0022747 (MC-LM)

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      -4.448   3.784   2.750  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.260   3.621   1.422  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.480   2.447   1.050  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.579   2.115   1.910  0.00  0.00           O+0
HETATM    5  N   UNK     0      -3.577   1.654  -0.088  0.00  0.00           N+0
HETATM    6  C   UNK     0      -4.748   0.987  -0.624  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.193   1.583  -1.942  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.909   1.011   0.298  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.646   2.062   0.189  0.00  0.00           O+0
HETATM   10  N   UNK     0      -6.260   0.032   1.241  0.00  0.00           N+0
HETATM   11  C   UNK     0      -6.618  -1.366   0.965  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.077  -1.580   1.234  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.633  -2.927   1.024  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.138  -2.813   1.402  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.663  -3.424  -0.399  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.220  -1.796  -0.370  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.865  -1.238  -1.340  0.00  0.00           O+0
HETATM   18  N   UNK     0      -5.244  -2.721  -0.750  0.00  0.00           N+0
HETATM   19  C   UNK     0      -4.051  -3.094   0.020  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.459  -4.040   1.121  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.646  -4.518   1.081  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.669  -4.426   2.159  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.134  -3.909  -0.866  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.422  -4.952  -0.053  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.293  -3.167  -1.809  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.095  -3.872  -2.906  0.00  0.00           O+0
HETATM   27  N   UNK     0      -1.689  -1.934  -1.798  0.00  0.00           N+0
HETATM   28  C   UNK     0      -0.538  -1.354  -1.167  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.244  -2.187  -0.231  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.858  -3.432  -0.804  0.00  0.00           C+0
HETATM   31  S   UNK     0       1.817  -4.265   0.478  0.00  0.00           S+0
HETATM   32  C   UNK     0       0.766  -4.857   1.808  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.399  -0.941  -2.285  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.546  -1.806  -3.196  0.00  0.00           O+0
HETATM   35  N   UNK     0       1.085   0.270  -2.386  0.00  0.00           N+0
HETATM   36  C   UNK     0       1.765   0.997  -1.339  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.236   0.782  -1.620  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.113   0.412  -0.738  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.526   0.207  -1.010  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.101   0.415  -2.358  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.339  -0.173  -0.044  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.811  -0.403  -0.260  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.039  -1.842   0.222  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.613   0.516   0.610  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.084   0.479   0.494  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.796  -0.754   0.780  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.203  -1.095   2.069  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.913  -2.250   2.317  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.248  -3.114   1.299  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.863  -2.807   0.023  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.155  -1.648  -0.205  0.00  0.00           C+0
HETATM   52  O   UNK     0       8.251   0.360   1.966  0.00  0.00           O+0
HETATM   53  C   UNK     0       7.653   1.531   2.406  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.561   2.481  -1.605  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.230   3.222  -0.501  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.149   2.835  -1.853  0.00  0.00           C+0
HETATM   57  O   UNK     0      -0.560   1.866  -2.311  0.00  0.00           O+0
HETATM   58  N   UNK     0      -0.496   4.054  -1.662  0.00  0.00           N+0
HETATM   59  C   UNK     0      -0.655   4.837  -0.465  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.205   6.062  -0.478  0.00  0.00           C+0
HETATM   61  O   UNK     0       0.955   6.321  -1.476  0.00  0.00           O+0
HETATM   62  O   UNK     0       0.163   6.905   0.623  0.00  0.00           O+0
HETATM   63  C   UNK     0      -2.083   5.352  -0.320  0.00  0.00           C+0
HETATM   64  C   UNK     0      -3.000   4.728  -1.342  0.00  0.00           C+0
HETATM   65  C   UNK     0      -4.395   4.745  -0.848  0.00  0.00           C+0
HETATM   66  O   UNK     0      -5.305   4.957  -1.729  0.00  0.00           O+0
HETATM   67  N   UNK     0      -4.798   4.551   0.495  0.00  0.00           N+0
HETATM   68  C   UNK     0      -5.901   5.392   0.995  0.00  0.00           C+0
HETATM   69  H   UNK     0      -4.072   3.129   3.494  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.033   4.668   3.022  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.676   1.509  -0.644  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.458  -0.066  -0.830  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.354   0.773  -2.680  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.419   2.248  -2.382  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.183   2.080  -1.841  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.286   0.314   2.246  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.061  -1.954   1.720  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.327  -1.255   2.270  0.00  0.00           H+0
HETATM   79  H   UNK     0      -8.613  -0.856   0.544  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.152  -3.666   1.671  0.00  0.00           H+0
HETATM   81  H   UNK     0     -10.589  -2.151   0.623  0.00  0.00           H+0
HETATM   82  H   UNK     0     -10.253  -2.277   2.361  0.00  0.00           H+0
HETATM   83  H   UNK     0     -10.550  -3.824   1.378  0.00  0.00           H+0
HETATM   84  H   UNK     0      -9.143  -2.710  -1.085  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.726  -3.873  -0.749  0.00  0.00           H+0
HETATM   86  H   UNK     0      -9.390  -4.301  -0.377  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.370  -3.205  -1.680  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.623  -2.217   0.468  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.083  -4.647   3.055  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.906  -4.547  -1.453  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.168  -5.679   0.342  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.862  -4.543   0.800  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.692  -5.537  -0.679  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.163  -1.185  -2.434  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.840  -0.425  -0.599  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.100  -1.575   0.138  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.347  -2.399   0.690  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.592  -3.104  -1.580  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.118  -4.134  -1.202  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.082  -4.012   2.097  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.145  -5.702   1.464  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.366  -5.130   2.704  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.143   0.740  -3.348  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.487   0.714  -0.327  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.505   0.969  -2.647  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.736   0.249   0.278  0.00  0.00           H+0
HETATM  107  H   UNK     0       6.413  -0.539  -2.838  0.00  0.00           H+0
HETATM  108  H   UNK     0       5.442   0.945  -3.052  0.00  0.00           H+0
HETATM  109  H   UNK     0       7.024   1.034  -2.288  0.00  0.00           H+0
HETATM  110  H   UNK     0       5.965  -0.337   0.951  0.00  0.00           H+0
HETATM  111  H   UNK     0       8.102  -0.375  -1.311  0.00  0.00           H+0
HETATM  112  H   UNK     0       8.503  -2.475  -0.538  0.00  0.00           H+0
HETATM  113  H   UNK     0       7.039  -2.301   0.531  0.00  0.00           H+0
HETATM  114  H   UNK     0       8.626  -1.824   1.130  0.00  0.00           H+0
HETATM  115  H   UNK     0       8.282   1.554   0.333  0.00  0.00           H+0
HETATM  116  H   UNK     0      10.466   1.329   1.150  0.00  0.00           H+0
HETATM  117  H   UNK     0      10.331   0.836  -0.560  0.00  0.00           H+0
HETATM  118  H   UNK     0      10.931  -0.398   2.873  0.00  0.00           H+0
HETATM  119  H   UNK     0      12.224  -2.503   3.323  0.00  0.00           H+0
HETATM  120  H   UNK     0      12.814  -4.038   1.485  0.00  0.00           H+0
HETATM  121  H   UNK     0      12.107  -3.466  -0.823  0.00  0.00           H+0
HETATM  122  H   UNK     0      10.859  -1.424  -1.222  0.00  0.00           H+0
HETATM  123  H   UNK     0       7.348   1.460   3.474  0.00  0.00           H+0
HETATM  124  H   UNK     0       6.721   1.748   1.842  0.00  0.00           H+0
HETATM  125  H   UNK     0       8.308   2.418   2.239  0.00  0.00           H+0
HETATM  126  H   UNK     0       2.168   2.704  -2.539  0.00  0.00           H+0
HETATM  127  H   UNK     0       2.593   4.196  -0.881  0.00  0.00           H+0
HETATM  128  H   UNK     0       3.184   2.649  -0.281  0.00  0.00           H+0
HETATM  129  H   UNK     0       1.701   3.250   0.449  0.00  0.00           H+0
HETATM  130  H   UNK     0      -0.960   4.500  -2.519  0.00  0.00           H+0
HETATM  131  H   UNK     0      -0.420   4.301   0.475  0.00  0.00           H+0
HETATM  132  H   UNK     0       0.034   7.898   0.409  0.00  0.00           H+0
HETATM  133  H   UNK     0      -2.153   6.451  -0.454  0.00  0.00           H+0
HETATM  134  H   UNK     0      -2.479   5.147   0.695  0.00  0.00           H+0
HETATM  135  H   UNK     0      -2.658   3.744  -1.682  0.00  0.00           H+0
HETATM  136  H   UNK     0      -2.923   5.377  -2.267  0.00  0.00           H+0
HETATM  137  H   UNK     0      -6.553   4.811   1.672  0.00  0.00           H+0
HETATM  138  H   UNK     0      -6.480   5.821   0.180  0.00  0.00           H+0
HETATM  139  H   UNK     0      -5.434   6.218   1.565  0.00  0.00           H+0
CONECT    1    2   69   70                                                  
CONECT    2    1    3   67                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   71                                                  
CONECT    6    5    7    8   72                                             
CONECT    7    6   73   74   75                                             
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   76                                                  
CONECT   11   10   12   16   77                                             
CONECT   12   11   13   78   79                                             
CONECT   13   12   14   15   80                                             
CONECT   14   13   81   82   83                                             
CONECT   15   13   84   85   86                                             
CONECT   16   11   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   87                                                  
CONECT   19   18   20   23   88                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   89                                                       
CONECT   23   19   24   25   90                                             
CONECT   24   23   91   92   93                                             
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   94                                                  
CONECT   28   27   29   33   95                                             
CONECT   29   28   30   96   97                                             
CONECT   30   29   31   98   99                                             
CONECT   31   30   32                                                       
CONECT   32   31  100  101  102                                             
CONECT   33   28   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36  103                                                  
CONECT   36   35   37   54  104                                             
CONECT   37   36   38  105                                                  
CONECT   38   37   39  106                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39  107  108  109                                             
CONECT   41   39   42  110                                                  
CONECT   42   41   43   44  111                                             
CONECT   43   42  112  113  114                                             
CONECT   44   42   45   52  115                                             
CONECT   45   44   46  116  117                                             
CONECT   46   45   47   51                                                  
CONECT   47   46   48  118                                                  
CONECT   48   47   49  119                                                  
CONECT   49   48   50  120                                                  
CONECT   50   49   51  121                                                  
CONECT   51   50   46  122                                                  
CONECT   52   44   53                                                       
CONECT   53   52  123  124  125                                             
CONECT   54   36   55   56  126                                             
CONECT   55   54  127  128  129                                             
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59  130                                                  
CONECT   59   58   60   63  131                                             
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60  132                                                       
CONECT   63   59   64  133  134                                             
CONECT   64   63   65  135  136                                             
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68    2                                                  
CONECT   68   67  137  138  139                                             
CONECT   69    1                                                            
CONECT   70    1                                                            
CONECT   71    5                                                            
CONECT   72    6                                                            
CONECT   73    7                                                            
CONECT   74    7                                                            
CONECT   75    7                                                            
CONECT   76   10                                                            
CONECT   77   11                                                            
CONECT   78   12                                                            
CONECT   79   12                                                            
CONECT   80   13                                                            
CONECT   81   14                                                            
CONECT   82   14                                                            
CONECT   83   14                                                            
CONECT   84   15                                                            
CONECT   85   15                                                            
CONECT   86   15                                                            
CONECT   87   18                                                            
CONECT   88   19                                                            
CONECT   89   22                                                            
CONECT   90   23                                                            
CONECT   91   24                                                            
CONECT   92   24                                                            
CONECT   93   24                                                            
CONECT   94   27                                                            
CONECT   95   28                                                            
CONECT   96   29                                                            
CONECT   97   29                                                            
CONECT   98   30                                                            
CONECT   99   30                                                            
CONECT  100   32                                                            
CONECT  101   32                                                            
CONECT  102   32                                                            
CONECT  103   35                                                            
CONECT  104   36                                                            
CONECT  105   37                                                            
CONECT  106   38                                                            
CONECT  107   40                                                            
CONECT  108   40                                                            
CONECT  109   40                                                            
CONECT  110   41                                                            
CONECT  111   42                                                            
CONECT  112   43                                                            
CONECT  113   43                                                            
CONECT  114   43                                                            
CONECT  115   44                                                            
CONECT  116   45                                                            
CONECT  117   45                                                            
CONECT  118   47                                                            
CONECT  119   48                                                            
CONECT  120   49                                                            
CONECT  121   50                                                            
CONECT  122   51                                                            
CONECT  123   53                                                            
CONECT  124   53                                                            
CONECT  125   53                                                            
CONECT  126   54                                                            
CONECT  127   55                                                            
CONECT  128   55                                                            
CONECT  129   55                                                            
CONECT  130   58                                                            
CONECT  131   59                                                            
CONECT  132   62                                                            
CONECT  133   63                                                            
CONECT  134   63                                                            
CONECT  135   64                                                            
CONECT  136   64                                                            
CONECT  137   68                                                            
CONECT  138   68                                                            
CONECT  139   68                                                            
MASTER        0    0    0    0    0    0    0    0  139    0  280    0
END
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3D PDB for NP0022747 (MC-LM)

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SMILES for NP0022747 (MC-LM)
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)O[H])C([H])([H])C([H])([H])SC([H])([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H]
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INCHI for NP0022747 (MC-LM)
InChI=1S/C48H71N7O12S/c1-26(2)23-37-46(62)54-40(48(65)66)30(6)42(58)51-35(21-22-68-11)45(61)50-34(18-17-27(3)24-28(4)38(67-10)25-33-15-13-12-14-16-33)29(5)41(57)52-36(47(63)64)19-20-39(56)55(9)32(8)44(60)49-31(7)43(59)53-37/h12-18,24,26,28-31,34-38,40H,8,19-23,25H2,1-7,9-11H3,(H,49,60)(H,50,61)(H,51,58)(H,52,57)(H,53,59)(H,54,62)(H,63,64)(H,65,66)/b18-17+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
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Synonyms
ValueSource
(5R,8S,11R,12S,15S,18S,19S,22R)-3,6,9,13,16,20-Hexahydroxy-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-15-[2-(methylsulfanyl)ethyl]-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylateGenerator
(5R,8S,11R,12S,15S,18S,19S,22R)-3,6,9,13,16,20-Hexahydroxy-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-15-[2-(methylsulphanyl)ethyl]-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylateGenerator
(5R,8S,11R,12S,15S,18S,19S,22R)-3,6,9,13,16,20-Hexahydroxy-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-15-[2-(methylsulphanyl)ethyl]-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acidGenerator
Chemical FormulaC48H71N7O12S
Average Mass970.1900 Da
Monoisotopic Mass969.48814 Da
IUPAC Name(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-15-[2-(methylsulfanyl)ethyl]-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
Traditional Name(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-15-[2-(methylsulfanyl)ethyl]-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
CAS Registry NumberNot Available
SMILES
CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCSC)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C48H71N7O12S/c1-26(2)23-37-46(62)54-40(48(65)66)30(6)42(58)51-35(21-22-68-11)45(61)50-34(18-17-27(3)24-28(4)38(67-10)25-33-15-13-12-14-16-33)29(5)41(57)52-36(47(63)64)19-20-39(56)55(9)32(8)44(60)49-31(7)43(59)53-37/h12-18,24,26,28-31,34-38,40H,8,19-23,25H2,1-7,9-11H3,(H,49,60)(H,50,61)(H,51,58)(H,52,57)(H,53,59)(H,54,62)(H,63,64)(H,65,66)/b18-17+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
InChI KeyKZWVAQXKWCQPOF-XREXUNHVSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Microcystis aeruginosaNPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.41ALOGPS
logP2.13ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)3.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area278.74 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity257.24 m³·mol⁻¹ChemAxon
Polarizability103.77 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA028660  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00004164  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound146684695  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References