Np mrd loader

Showing NP-Card for [D-Asp3]MC-EE (NP0020834)

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Record Information
Version2.0
Created at2021-01-06 06:11:11 UTC
Updated at2021-07-15 17:34:43 UTC
NP-MRD IDNP0020834
Secondary Accession NumbersNone
Natural Product Identification
Common Name[D-Asp3]MC-EE
Provided ByNPAtlasNPAtlas Logo
Description [D-Asp3]MC-EE is found in Planktothrix prolifica and Planktothrix prolifica NIVA-CYA 544. Based on a literature review very few articles have been published on [D-Asp3]MC-EE.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0020834 ([D-Asp3]MC-EE)


  Mrv1652307042107543D          

132133  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0020834 ([D-Asp3]MC-EE)

     RDKit          3D

132133  0  0  0  0  0  0  0  0999 V2000
   -7.1771    5.9317    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1795    5.2029    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4859    3.9087    1.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0020834 ([D-Asp3]MC-EE)


  Mrv1652307042107543D          

132133  0  0  0  0            999 V2000
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    3.0631   -5.7602   -3.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551   -1.7141   -2.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080   -1.6236   -3.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440   -0.8201   -1.1459 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418   -0.8898    0.2432 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2869   -1.2773    1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584   -0.5114    0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6276   -0.7726    1.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7585   -1.9504    2.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6027    0.0669    1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9420   -0.0352    1.9750 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1777    1.2821    2.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9330   -0.1359    0.8041 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3497   -0.2491    1.3275 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2596   -0.3420    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8112    0.7840   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6523    0.6925   -1.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9460   -0.5554   -2.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3960   -1.6742   -1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5508   -1.5776   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7968    0.9385   -0.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4383    0.5049   -1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364    0.4700    0.7085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4225    0.3133    1.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470    1.2881   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196    0.6943   -1.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    2.6898   -0.3870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308    3.4255    0.7140 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4242    4.2811    1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    4.2645    0.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240    5.0946    2.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283    4.3135    0.1467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1069    3.9375    0.7246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6665    5.1599    1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042    5.6716    2.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798    5.8160    1.0783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7994    7.2643    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0448    6.9047    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1834    5.5775    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3518    2.1623    2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1809    1.3641   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9339    3.7867   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4675    2.9310   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8745    2.3663   -1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7761   -0.6602    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4735   -1.6246    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1401   -2.4880   -0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7360   -3.5425   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8952   -3.4420    2.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4452   -2.4590    2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3466   -6.4636    1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7118   -2.1051   -2.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247   -3.1643    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5195   -5.8168   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733   -1.2698   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111   -2.8286   -0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236   -2.4299   -3.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604   -3.0479   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509   -3.8131   -3.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263   -4.8008   -2.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5729   -3.9381   -2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -4.9016   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442   -5.3760   -4.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925   -0.0226   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -1.6431    0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120   -2.1523    1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    0.3690    0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524   -2.8193    2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7636   -2.3193    2.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3044   -1.7206    3.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487    0.9353    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371   -0.8975    2.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2065    1.6871    3.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5601    2.0385    1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8279    1.1572    3.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7161   -1.0598    0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6162    0.5820    1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4920   -1.1753    1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6037    1.7681   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0834    1.5803   -1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5943   -0.6515   -2.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6376   -2.6395   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1422   -2.5045    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0020834

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H63N7O16/c1-24(21-25(2)35(69-7)22-29-11-9-8-10-12-29)13-14-30-26(3)40(60)51-33(45(65)66)15-18-37(55)53(6)28(5)42(62)47-27(4)41(61)50-32(17-20-39(58)59)44(64)52-34(46(67)68)23-36(54)48-31(43(63)49-30)16-19-38(56)57/h8-14,21,25-27,30-35H,5,15-20,22-23H2,1-4,6-7H3,(H,47,62)(H,48,54)(H,49,63)(H,50,61)(H,51,60)(H,52,64)(H,56,57)(H,58,59)(H,65,66)(H,67,68)/b14-13+,24-21+/t25-,26-,27+,30-,31-,32-,33+,34+,35-/m0/s1

> <INCHI_KEY>
RRMMYXRMUVPVRF-NSKJAONYSA-N

> <FORMULA>
C46H63N7O16

> <MOLECULAR_WEIGHT>
970.043

> <EXACT_MASS>
969.433128977

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
99.7887655780346

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
-1.0290465496666676

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.57506999636118

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0874534281886037

> <JCHEM_POLAR_SURFACE_AREA>
353.34

> <JCHEM_REFRACTIVITY>
243.48140000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-8,15-bis(2-carboxyethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-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 NP0020834 ([D-Asp3]MC-EE)

     RDKit          3D

132133  0  0  0  0  0  0  0  0999 V2000
   -7.1771    5.9317    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1795    5.2029    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4859    3.9087    1.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3698    3.8937    2.7109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9487    2.6464    1.4001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1300    1.9072    0.1573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3774    2.8192   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0020834 ([D-Asp3]MC-EE)

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      -7.177   5.932   0.659  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.180   5.203   1.153  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.486   3.909   1.740  0.00  0.00           C+0
HETATM    4  O   UNK     0      -7.370   3.894   2.711  0.00  0.00           O+0
HETATM    5  N   UNK     0      -5.949   2.646   1.400  0.00  0.00           N+0
HETATM    6  C   UNK     0      -6.130   1.907   0.157  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.377   2.819  -1.025  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.261   0.955   0.325  0.00  0.00           C+0
HETATM    9  O   UNK     0      -8.403   1.410  -0.003  0.00  0.00           O+0
HETATM   10  N   UNK     0      -7.179  -0.371   0.804  0.00  0.00           N+0
HETATM   11  C   UNK     0      -6.359  -1.438   0.279  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.223  -2.699   0.234  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.737  -3.135   1.565  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.537  -4.389   1.303  0.00  0.00           C+0
HETATM   15  O   UNK     0      -9.691  -4.341   0.804  0.00  0.00           O+0
HETATM   16  O   UNK     0      -8.018  -5.637   1.608  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.902  -1.229  -1.106  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.400  -0.333  -1.802  0.00  0.00           O+0
HETATM   19  N   UNK     0      -4.893  -2.056  -1.633  0.00  0.00           N+0
HETATM   20  C   UNK     0      -4.023  -2.905  -0.838  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.787  -4.191  -1.551  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.328  -4.375  -2.675  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.996  -5.190  -1.027  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.710  -2.134  -0.663  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.251  -1.679  -1.994  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.864  -0.696  -2.537  0.00  0.00           O+0
HETATM   27  N   UNK     0      -1.167  -2.301  -2.663  0.00  0.00           N+0
HETATM   28  C   UNK     0       0.035  -2.782  -2.018  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.471  -4.036  -2.756  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.726  -4.631  -2.164  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.064  -5.839  -2.943  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.463  -6.915  -2.754  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.063  -5.760  -3.893  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.055  -1.714  -2.156  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.608  -1.624  -3.299  0.00  0.00           O+0
HETATM   36  N   UNK     0       1.444  -0.820  -1.146  0.00  0.00           N+0
HETATM   37  C   UNK     0       1.042  -0.890   0.243  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.287  -1.277   1.002  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.358  -0.511   0.891  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.628  -0.773   1.571  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.758  -1.950   2.427  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.603   0.067   1.377  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.942  -0.035   1.975  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.178   1.282   2.716  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.933  -0.136   0.804  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.350  -0.249   1.327  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.260  -0.342   0.157  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.811   0.784  -0.414  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.652   0.693  -1.499  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.946  -0.555  -2.024  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.396  -1.674  -1.456  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.551  -1.578  -0.364  0.00  0.00           C+0
HETATM   53  O   UNK     0       7.797   0.939  -0.067  0.00  0.00           O+0
HETATM   54  C   UNK     0       7.438   0.505  -1.342  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.636   0.470   0.709  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.423   0.313   1.781  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.147   1.288  -0.429  0.00  0.00           C+0
HETATM   58  O   UNK     0      -0.120   0.694  -1.503  0.00  0.00           O+0
HETATM   59  N   UNK     0      -0.041   2.690  -0.387  0.00  0.00           N+0
HETATM   60  C   UNK     0      -0.631   3.426   0.714  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.424   4.281   1.325  0.00  0.00           C+0
HETATM   62  O   UNK     0       1.584   4.264   0.858  0.00  0.00           O+0
HETATM   63  O   UNK     0       0.124   5.095   2.409  0.00  0.00           O+0
HETATM   64  C   UNK     0      -1.728   4.314   0.147  0.00  0.00           C+0
HETATM   65  C   UNK     0      -3.107   3.938   0.725  0.00  0.00           C+0
HETATM   66  C   UNK     0      -3.667   5.160   1.344  0.00  0.00           C+0
HETATM   67  O   UNK     0      -2.904   5.672   2.254  0.00  0.00           O+0
HETATM   68  N   UNK     0      -4.880   5.816   1.078  0.00  0.00           N+0
HETATM   69  C   UNK     0      -4.799   7.264   0.714  0.00  0.00           C+0
HETATM   70  H   UNK     0      -7.045   6.905   0.202  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.183   5.577   0.705  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.352   2.162   2.135  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.181   1.364  -0.037  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.934   3.787  -0.822  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.468   2.931  -1.231  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.875   2.366  -1.900  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.776  -0.660   1.650  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.473  -1.625   0.963  0.00  0.00           H+0
HETATM   79  H   UNK     0      -8.140  -2.488  -0.395  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.736  -3.543  -0.264  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.895  -3.442   2.203  0.00  0.00           H+0
HETATM   82  H   UNK     0      -8.445  -2.459   2.053  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.347  -6.464   1.128  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.712  -2.105  -2.684  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.425  -3.164   0.150  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.519  -5.817  -1.662  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.973  -1.270  -0.015  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.011  -2.829  -0.200  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.224  -2.430  -3.715  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.160  -3.048  -0.969  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.651  -3.813  -3.827  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.326  -4.801  -2.700  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.573  -3.938  -2.173  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.524  -4.902  -1.107  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.844  -5.376  -4.808  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.092  -0.023  -1.425  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.267  -1.643   0.419  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.312  -2.152   1.621  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.245   0.369   0.236  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.152  -2.819   2.030  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.764  -2.319   2.615  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.304  -1.721   3.436  0.00  0.00           H+0
HETATM  103  H   UNK     0       5.449   0.935   0.717  0.00  0.00           H+0
HETATM  104  H   UNK     0       7.137  -0.898   2.598  0.00  0.00           H+0
HETATM  105  H   UNK     0       6.207   1.687   3.092  0.00  0.00           H+0
HETATM  106  H   UNK     0       7.560   2.038   2.000  0.00  0.00           H+0
HETATM  107  H   UNK     0       7.828   1.157   3.592  0.00  0.00           H+0
HETATM  108  H   UNK     0       7.716  -1.060   0.235  0.00  0.00           H+0
HETATM  109  H   UNK     0       9.616   0.582   1.997  0.00  0.00           H+0
HETATM  110  H   UNK     0       9.492  -1.175   1.918  0.00  0.00           H+0
HETATM  111  H   UNK     0      10.604   1.768  -0.030  0.00  0.00           H+0
HETATM  112  H   UNK     0      12.083   1.580  -1.943  0.00  0.00           H+0
HETATM  113  H   UNK     0      12.594  -0.652  -2.864  0.00  0.00           H+0
HETATM  114  H   UNK     0      11.638  -2.640  -1.881  0.00  0.00           H+0
HETATM  115  H   UNK     0      10.142  -2.505   0.048  0.00  0.00           H+0
HETATM  116  H   UNK     0       7.324   1.344  -2.049  0.00  0.00           H+0
HETATM  117  H   UNK     0       8.192  -0.189  -1.765  0.00  0.00           H+0
HETATM  118  H   UNK     0       6.484  -0.081  -1.284  0.00  0.00           H+0
HETATM  119  H   UNK     0       1.496   0.970   1.215  0.00  0.00           H+0
HETATM  120  H   UNK     0      -0.368  -0.731   2.147  0.00  0.00           H+0
HETATM  121  H   UNK     0      -0.224   0.941   2.674  0.00  0.00           H+0
HETATM  122  H   UNK     0      -1.442   0.434   1.365  0.00  0.00           H+0
HETATM  123  H   UNK     0       0.262   3.290  -1.210  0.00  0.00           H+0
HETATM  124  H   UNK     0      -1.106   2.802   1.471  0.00  0.00           H+0
HETATM  125  H   UNK     0       0.071   6.117   2.288  0.00  0.00           H+0
HETATM  126  H   UNK     0      -1.505   5.374   0.374  0.00  0.00           H+0
HETATM  127  H   UNK     0      -1.757   4.242  -0.966  0.00  0.00           H+0
HETATM  128  H   UNK     0      -3.726   3.481  -0.049  0.00  0.00           H+0
HETATM  129  H   UNK     0      -2.897   3.178   1.512  0.00  0.00           H+0
HETATM  130  H   UNK     0      -3.870   7.720   1.105  0.00  0.00           H+0
HETATM  131  H   UNK     0      -4.992   7.420  -0.350  0.00  0.00           H+0
HETATM  132  H   UNK     0      -5.613   7.821   1.270  0.00  0.00           H+0
CONECT    1    2   70   71                                                  
CONECT    2    1    3   68                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   72                                                  
CONECT    6    5    7    8   73                                             
CONECT    7    6   74   75   76                                             
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   77                                                  
CONECT   11   10   12   17   78                                             
CONECT   12   11   13   79   80                                             
CONECT   13   12   14   81   82                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   83                                                       
CONECT   17   11   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   84                                                  
CONECT   20   19   21   24   85                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   86                                                       
CONECT   24   20   25   87   88                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   89                                                  
CONECT   28   27   29   34   90                                             
CONECT   29   28   30   91   92                                             
CONECT   30   29   31   93   94                                             
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   95                                                       
CONECT   34   28   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   96                                                  
CONECT   37   36   38   55   97                                             
CONECT   38   37   39   98                                                  
CONECT   39   38   40   99                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40  100  101  102                                             
CONECT   42   40   43  103                                                  
CONECT   43   42   44   45  104                                             
CONECT   44   43  105  106  107                                             
CONECT   45   43   46   53  108                                             
CONECT   46   45   47  109  110                                             
CONECT   47   46   48   52                                                  
CONECT   48   47   49  111                                                  
CONECT   49   48   50  112                                                  
CONECT   50   49   51  113                                                  
CONECT   51   50   52  114                                                  
CONECT   52   51   47  115                                                  
CONECT   53   45   54                                                       
CONECT   54   53  116  117  118                                             
CONECT   55   37   56   57  119                                             
CONECT   56   55  120  121  122                                             
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60  123                                                  
CONECT   60   59   61   64  124                                             
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61  125                                                       
CONECT   64   60   65  126  127                                             
CONECT   65   64   66  128  129                                             
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69    2                                                  
CONECT   69   68  130  131  132                                             
CONECT   70    1                                                            
CONECT   71    1                                                            
CONECT   72    5                                                            
CONECT   73    6                                                            
CONECT   74    7                                                            
CONECT   75    7                                                            
CONECT   76    7                                                            
CONECT   77   10                                                            
CONECT   78   11                                                            
CONECT   79   12                                                            
CONECT   80   12                                                            
CONECT   81   13                                                            
CONECT   82   13                                                            
CONECT   83   16                                                            
CONECT   84   19                                                            
CONECT   85   20                                                            
CONECT   86   23                                                            
CONECT   87   24                                                            
CONECT   88   24                                                            
CONECT   89   27                                                            
CONECT   90   28                                                            
CONECT   91   29                                                            
CONECT   92   29                                                            
CONECT   93   30                                                            
CONECT   94   30                                                            
CONECT   95   33                                                            
CONECT   96   36                                                            
CONECT   97   37                                                            
CONECT   98   38                                                            
CONECT   99   39                                                            
CONECT  100   41                                                            
CONECT  101   41                                                            
CONECT  102   41                                                            
CONECT  103   42                                                            
CONECT  104   43                                                            
CONECT  105   44                                                            
CONECT  106   44                                                            
CONECT  107   44                                                            
CONECT  108   45                                                            
CONECT  109   46                                                            
CONECT  110   46                                                            
CONECT  111   48                                                            
CONECT  112   49                                                            
CONECT  113   50                                                            
CONECT  114   51                                                            
CONECT  115   52                                                            
CONECT  116   54                                                            
CONECT  117   54                                                            
CONECT  118   54                                                            
CONECT  119   55                                                            
CONECT  120   56                                                            
CONECT  121   56                                                            
CONECT  122   56                                                            
CONECT  123   59                                                            
CONECT  124   60                                                            
CONECT  125   63                                                            
CONECT  126   64                                                            
CONECT  127   64                                                            
CONECT  128   65                                                            
CONECT  129   65                                                            
CONECT  130   69                                                            
CONECT  131   69                                                            
CONECT  132   69                                                            
MASTER        0    0    0    0    0    0    0    0  132    0  266    0
END
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3D PDB for NP0020834 ([D-Asp3]MC-EE)

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SMILES for NP0020834 ([D-Asp3]MC-EE)
[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)C([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])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C1=O)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])C(=O)O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)O[H])C(=O)O[H]
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INCHI for NP0020834 ([D-Asp3]MC-EE)
InChI=1S/C46H63N7O16/c1-24(21-25(2)35(69-7)22-29-11-9-8-10-12-29)13-14-30-26(3)40(60)51-33(45(65)66)15-18-37(55)53(6)28(5)42(62)47-27(4)41(61)50-32(17-20-39(58)59)44(64)52-34(46(67)68)23-36(54)48-31(43(63)49-30)16-19-38(56)57/h8-14,21,25-27,30-35H,5,15-20,22-23H2,1-4,6-7H3,(H,47,62)(H,48,54)(H,49,63)(H,50,61)(H,51,60)(H,52,64)(H,56,57)(H,58,59)(H,65,66)(H,67,68)/b14-13+,24-21+/t25-,26-,27+,30-,31-,32-,33+,34+,35-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(5R,8S,11R,15S,18S,19S,22R)-8,15-Bis(2-carboxyethyl)-3,6,9,13,16,20-hexahydroxy-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylateGenerator
Chemical FormulaC46H63N7O16
Average Mass970.0430 Da
Monoisotopic Mass969.43313 Da
IUPAC Name(5R,8S,11R,15S,18S,19S,22R)-8,15-bis(2-carboxyethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-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,15S,18S,19S,22R)-8,15-bis(2-carboxyethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-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](CCC(O)=O)NC(=O)C[C@@H](NC(=O)[C@H](CCC(O)=O)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/C46H63N7O16/c1-24(21-25(2)35(69-7)22-29-11-9-8-10-12-29)13-14-30-26(3)40(60)51-33(45(65)66)15-18-37(55)53(6)28(5)42(62)47-27(4)41(61)50-32(17-20-39(58)59)44(64)52-34(46(67)68)23-36(54)48-31(43(63)49-30)16-19-38(56)57/h8-14,21,25-27,30-35H,5,15-20,22-23H2,1-4,6-7H3,(H,47,62)(H,48,54)(H,49,63)(H,50,61)(H,51,60)(H,52,64)(H,56,57)(H,58,59)(H,65,66)(H,67,68)/b14-13+,24-21+/t25-,26-,27+,30-,31-,32-,33+,34+,35-/m0/s1
InChI KeyRRMMYXRMUVPVRF-NSKJAONYSA-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
Planktothrix prolificaLOTUS Database
Planktothrix prolifica NIVA-CYA 544NPAtlas
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
logP0.64ALOGPS
logP-1ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)3.09ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area353.34 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity243.48 m³·mol⁻¹ChemAxon
Polarizability99.79 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA027498  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound146683811  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References