Np mrd loader

Showing NP-Card for Micropeptin HH992 (NP0011811)

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Record Information
Version2.0
Created at2021-01-05 21:23:03 UTC
Updated at2021-07-15 17:09:59 UTC
NP-MRD IDNP0011811
Secondary Accession NumbersNone
Natural Product Identification
Common NameMicropeptin HH992
Provided ByNPAtlasNPAtlas Logo
Description Micropeptin HH992 is found in Microcystis. Micropeptin HH992 was first documented in 2013 (PMID: 23718637). Based on a literature review very few articles have been published on (2S)-N-[(3S,6S,9S,12R,13S,16S,19R,21aS)-6-benzyl-1,7,14-trihydroxy-19-methoxy-5,12-dimethyl-3,16-bis(2-methylpropyl)-4,10,17-trioxo-9-(propan-2-yl)-3H,4H,5H,6H,9H,10H,12H,13H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-2-{[(2R)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}butanediimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0011811 (Micropeptin HH992)


  Mrv1652307012121563D          

143146  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0011811 (Micropeptin HH992)

     RDKit          3D

143146  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0011811 (Micropeptin HH992)


  Mrv1652307012121563D          

143146  0  0  0  0            999 V2000
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 65135  1  0  0  0  0
 65136  1  0  0  0  0
 66137  1  1  0  0  0
 67138  1  0  0  0  0
 67139  1  0  0  0  0
 67140  1  0  0  0  0
 68141  1  0  0  0  0
 68142  1  0  0  0  0
 68143  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011811

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]([H])(O[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N2[C@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([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])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C50H72N8O13/c1-26(2)21-34-48(67)57(8)37(23-30-13-11-10-12-14-30)45(64)55-41(28(5)6)50(69)71-29(7)42(47(66)54-35(22-27(3)4)49(68)58-36(44(63)53-34)19-20-40(58)70-9)56-43(62)33(25-39(51)61)52-46(65)38(60)24-31-15-17-32(59)18-16-31/h10-18,26-29,33-38,40-42,59-60H,19-25H2,1-9H3,(H2,51,61)(H,52,65)(H,53,63)(H,54,66)(H,55,64)(H,56,62)/t29-,33+,34+,35+,36+,37+,38-,40-,41+,42+/m1/s1

> <INCHI_KEY>
ZXKMRIUULRZARB-AELUZKBCSA-N

> <FORMULA>
C50H72N8O13

> <MOLECULAR_WEIGHT>
993.169

> <EXACT_MASS>
992.52188441

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
104.66242859023835

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(3S,6S,9S,12R,13S,16S,19R,21aS)-6-benzyl-19-methoxy-5,12-dimethyl-3,16-bis(2-methylpropyl)-1,4,7,10,14,17-hexaoxo-9-(propan-2-yl)-icosahydropyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-2-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]butanediamide

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.3092648466666676

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.372696793322955

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.49617833585571

> <JCHEM_PKA_STRONGEST_BASIC>
-3.628304232070083

> <JCHEM_POLAR_SURFACE_AREA>
305.2

> <JCHEM_REFRACTIVITY>
256.28850000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(3S,6S,9S,12R,13S,16S,19R,21aS)-6-benzyl-9-isopropyl-19-methoxy-5,12-dimethyl-3,16-bis(2-methylpropyl)-1,4,7,10,14,17-hexaoxo-dodecahydro-2H-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-2-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]succinamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0011811 (Micropeptin HH992)

     RDKit          3D

143146  0  0  0  0  0  0  0  0999 V2000
   -2.1953   -6.6586   -2.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366   -5.3249   -2.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   -4.6109   -1.8031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3592   -4.0369   -2.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7634   -2.8357   -3.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -2.3423   -2.1665 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0504   -0.9907   -1.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082   -0.2469   -1.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551   -0.3458   -1.4137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2576   -0.5524   -0.3789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8924   -1.5778    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7824   -1.9278    1.7097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1814   -0.9391    2.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0851   -2.5979    1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7632    0.7425    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0416    0.9624    0.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4928    2.3025    2.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149    2.4013    0.2211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1605    3.8284   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2143    3.9236   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9190    3.9046   -2.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9326    4.0085   -3.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2623    4.1338   -3.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5656    4.1537   -1.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5288    4.0477   -0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6643    2.3395    1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264    1.5203    2.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801    3.0622    1.1028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    3.2082    0.0123 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1427    4.5529    0.0660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8237    5.7121    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892    4.7120    1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021    2.1803   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126    1.9776   -1.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969    1.5128    1.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612    0.4792    1.7912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1293    0.8660    3.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136   -0.6488    1.8563 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2213   -0.6996    0.6923 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829   -0.3632    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956   -0.0052    1.8140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648   -0.4096   -0.4798 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4488   -1.7695   -1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2970   -1.9019   -2.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3459   -3.1595   -2.9707 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599   -0.9342   -2.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8018   -0.0124   -0.1809 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802    1.1225   -0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    1.8620   -1.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    1.4627   -0.3415 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4219    0.6124    0.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0462    2.8825    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4919    3.1254    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9465    2.9175    1.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2563    3.1163    2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1414    3.5426    1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4682    3.7577    1.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7485    3.7644   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4097    3.5482   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892   -1.9277    2.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594   -2.4576    3.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361   -2.6174    1.6333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -2.8673    0.2488 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5262   -3.8304   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634   -5.1910    0.2529 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6332   -5.9808   -0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858   -5.2056    1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704   -3.3485    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832   -3.7426    1.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309   -3.3953   -1.2217 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0011811 (Micropeptin HH992)

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      -2.195  -6.659  -2.339  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.337  -5.325  -2.617  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.164  -4.611  -1.803  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.359  -4.037  -2.521  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.763  -2.836  -3.182  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.743  -2.342  -2.167  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.050  -0.991  -1.688  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.008  -0.247  -1.483  0.00  0.00           O+0
HETATM    9  N   UNK     0      -4.255  -0.346  -1.414  0.00  0.00           N+0
HETATM   10  C   UNK     0      -5.258  -0.552  -0.379  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.892  -1.578   0.609  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.782  -1.928   1.710  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.181  -0.939   2.721  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.085  -2.598   1.215  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.763   0.743   0.144  0.00  0.00           C+0
HETATM   16  O   UNK     0      -7.042   0.962   0.048  0.00  0.00           O+0
HETATM   17  N   UNK     0      -5.008   1.776   0.740  0.00  0.00           N+0
HETATM   18  C   UNK     0      -5.493   2.303   2.029  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.815   2.401   0.221  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.160   3.828  -0.164  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.214   3.924  -1.190  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.919   3.905  -2.535  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.933   4.008  -3.465  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.262   4.134  -3.089  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.566   4.154  -1.744  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.529   4.048  -0.824  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.664   2.340   1.173  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.826   1.520   2.145  0.00  0.00           O+0
HETATM   29  N   UNK     0      -1.480   3.062   1.103  0.00  0.00           N+0
HETATM   30  C   UNK     0      -0.568   3.208   0.012  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.143   4.553   0.066  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.824   5.712   0.005  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.989   4.712   1.293  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.502   2.180  -0.050  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.013   1.978  -1.186  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.897   1.513   1.044  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.361   0.479   1.791  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.129   0.866   3.260  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.414  -0.649   1.856  0.00  0.00           C+0
HETATM   40  N   UNK     0       2.221  -0.700   0.692  0.00  0.00           N+0
HETATM   41  C   UNK     0       3.583  -0.363   0.726  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.096  -0.005   1.814  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.465  -0.410  -0.480  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.449  -1.770  -1.110  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.297  -1.902  -2.312  0.00  0.00           C+0
HETATM   46  N   UNK     0       5.346  -3.159  -2.971  0.00  0.00           N+0
HETATM   47  O   UNK     0       5.960  -0.934  -2.746  0.00  0.00           O+0
HETATM   48  N   UNK     0       5.802  -0.012  -0.181  0.00  0.00           N+0
HETATM   49  C   UNK     0       6.480   1.123  -0.696  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.843   1.862  -1.498  0.00  0.00           O+0
HETATM   51  C   UNK     0       7.864   1.463  -0.342  0.00  0.00           C+0
HETATM   52  O   UNK     0       8.422   0.612   0.582  0.00  0.00           O+0
HETATM   53  C   UNK     0       8.046   2.882   0.110  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.492   3.125   0.454  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.947   2.918   1.751  0.00  0.00           C+0
HETATM   56  C   UNK     0      11.256   3.116   2.126  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.141   3.543   1.148  0.00  0.00           C+0
HETATM   58  O   UNK     0      13.468   3.758   1.471  0.00  0.00           O+0
HETATM   59  C   UNK     0      11.749   3.764  -0.151  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.410   3.548  -0.478  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.789  -1.928   2.266  0.00  0.00           C+0
HETATM   62  O   UNK     0       1.259  -2.458   3.342  0.00  0.00           O+0
HETATM   63  N   UNK     0      -0.236  -2.617   1.633  0.00  0.00           N+0
HETATM   64  C   UNK     0      -0.466  -2.867   0.249  0.00  0.00           C+0
HETATM   65  C   UNK     0       0.526  -3.830  -0.337  0.00  0.00           C+0
HETATM   66  C   UNK     0       0.563  -5.191   0.253  0.00  0.00           C+0
HETATM   67  C   UNK     0       1.633  -5.981  -0.547  0.00  0.00           C+0
HETATM   68  C   UNK     0       1.086  -5.206   1.668  0.00  0.00           C+0
HETATM   69  C   UNK     0      -1.870  -3.349   0.021  0.00  0.00           C+0
HETATM   70  O   UNK     0      -2.483  -3.743   1.069  0.00  0.00           O+0
HETATM   71  N   UNK     0      -2.531  -3.395  -1.222  0.00  0.00           N+0
HETATM   72  H   UNK     0      -1.804  -6.907  -1.356  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.224  -7.123  -2.387  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.641  -7.122  -3.180  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.569  -5.282  -1.024  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.620  -4.773  -3.326  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.234  -3.874  -1.904  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.372  -2.996  -4.182  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.558  -2.058  -3.234  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.778  -2.335  -2.787  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.570   0.476  -2.053  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.123  -1.008  -0.979  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.768  -2.537   0.018  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.831  -1.394   0.980  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.287  -2.783   2.280  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.263  -0.572   3.231  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.922  -0.195   2.465  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.682  -1.545   3.556  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.806  -3.543   0.715  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.689  -2.866   2.101  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.605  -1.950   0.490  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.203   3.342   2.210  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.010   1.708   2.827  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.591   2.141   2.131  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.429   1.940  -0.711  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.243   4.277  -0.659  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.375   4.378   0.772  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.899   3.808  -2.891  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.742   3.998  -4.536  0.00  0.00           H+0
HETATM  100  H   UNK     0      -8.061   4.216  -3.809  0.00  0.00           H+0
HETATM  101  H   UNK     0      -8.604   4.250  -1.392  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.845   4.074   0.219  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.198   3.591   1.991  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.165   3.226  -0.937  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.782   4.655  -0.860  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.619   5.613   0.762  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.281   5.828  -0.995  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.245   6.628   0.314  0.00  0.00           H+0
HETATM  109  H   UNK     0       1.131   3.708   1.790  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.609   5.464   1.985  0.00  0.00           H+0
HETATM  111  H   UNK     0       2.017   5.009   0.984  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.576   0.040   1.456  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.400   0.029   3.749  0.00  0.00           H+0
HETATM  114  H   UNK     0       1.155   0.861   3.733  0.00  0.00           H+0
HETATM  115  H   UNK     0      -0.382   1.821   3.369  0.00  0.00           H+0
HETATM  116  H   UNK     0       2.100  -0.280   2.686  0.00  0.00           H+0
HETATM  117  H   UNK     0       1.827  -0.978  -0.222  0.00  0.00           H+0
HETATM  118  H   UNK     0       4.048   0.316  -1.209  0.00  0.00           H+0
HETATM  119  H   UNK     0       4.733  -2.513  -0.312  0.00  0.00           H+0
HETATM  120  H   UNK     0       3.425  -2.083  -1.422  0.00  0.00           H+0
HETATM  121  H   UNK     0       5.902  -3.285  -3.841  0.00  0.00           H+0
HETATM  122  H   UNK     0       4.830  -3.977  -2.601  0.00  0.00           H+0
HETATM  123  H   UNK     0       6.349  -0.621   0.493  0.00  0.00           H+0
HETATM  124  H   UNK     0       8.479   1.324  -1.284  0.00  0.00           H+0
HETATM  125  H   UNK     0       7.961   0.754   1.471  0.00  0.00           H+0
HETATM  126  H   UNK     0       7.437   3.178   0.964  0.00  0.00           H+0
HETATM  127  H   UNK     0       7.819   3.562  -0.764  0.00  0.00           H+0
HETATM  128  H   UNK     0       9.254   2.587   2.506  0.00  0.00           H+0
HETATM  129  H   UNK     0      11.617   2.955   3.139  0.00  0.00           H+0
HETATM  130  H   UNK     0      13.835   4.654   1.794  0.00  0.00           H+0
HETATM  131  H   UNK     0      12.456   4.101  -0.918  0.00  0.00           H+0
HETATM  132  H   UNK     0      10.119   3.725  -1.486  0.00  0.00           H+0
HETATM  133  H   UNK     0      -0.987  -3.021   2.294  0.00  0.00           H+0
HETATM  134  H   UNK     0      -0.294  -1.905  -0.275  0.00  0.00           H+0
HETATM  135  H   UNK     0       1.521  -3.321  -0.312  0.00  0.00           H+0
HETATM  136  H   UNK     0       0.242  -3.920  -1.433  0.00  0.00           H+0
HETATM  137  H   UNK     0      -0.379  -5.738   0.153  0.00  0.00           H+0
HETATM  138  H   UNK     0       1.505  -7.029  -0.248  0.00  0.00           H+0
HETATM  139  H   UNK     0       1.473  -5.839  -1.631  0.00  0.00           H+0
HETATM  140  H   UNK     0       2.641  -5.640  -0.241  0.00  0.00           H+0
HETATM  141  H   UNK     0       0.283  -4.986   2.375  0.00  0.00           H+0
HETATM  142  H   UNK     0       1.954  -4.562   1.811  0.00  0.00           H+0
HETATM  143  H   UNK     0       1.459  -6.244   1.932  0.00  0.00           H+0
CONECT    1    2   72   73   74                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   71   75                                             
CONECT    4    3    5   76   77                                             
CONECT    5    4    6   78   79                                             
CONECT    6    5    7   71   80                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   81                                                  
CONECT   10    9   11   15   82                                             
CONECT   11   10   12   83   84                                             
CONECT   12   11   13   14   85                                             
CONECT   13   12   86   87   88                                             
CONECT   14   12   89   90   91                                             
CONECT   15   10   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17   92   93   94                                             
CONECT   19   17   20   27   95                                             
CONECT   20   19   21   96   97                                             
CONECT   21   20   22   26                                                  
CONECT   22   21   23   98                                                  
CONECT   23   22   24   99                                                  
CONECT   24   23   25  100                                                  
CONECT   25   24   26  101                                                  
CONECT   26   25   21  102                                                  
CONECT   27   19   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30  103                                                  
CONECT   30   29   31   34  104                                             
CONECT   31   30   32   33  105                                             
CONECT   32   31  106  107  108                                             
CONECT   33   31  109  110  111                                             
CONECT   34   30   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39  112                                             
CONECT   38   37  113  114  115                                             
CONECT   39   37   40   61  116                                             
CONECT   40   39   41  117                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   48  118                                             
CONECT   44   43   45  119  120                                             
CONECT   45   44   46   47                                                  
CONECT   46   45  121  122                                                  
CONECT   47   45                                                            
CONECT   48   43   49  123                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53  124                                             
CONECT   52   51  125                                                       
CONECT   53   51   54  126  127                                             
CONECT   54   53   55   60                                                  
CONECT   55   54   56  128                                                  
CONECT   56   55   57  129                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57  130                                                       
CONECT   59   57   60  131                                                  
CONECT   60   59   54  132                                                  
CONECT   61   39   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64  133                                                  
CONECT   64   63   65   69  134                                             
CONECT   65   64   66  135  136                                             
CONECT   66   65   67   68  137                                             
CONECT   67   66  138  139  140                                             
CONECT   68   66  141  142  143                                             
CONECT   69   64   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69    3    6                                                  
CONECT   72    1                                                            
CONECT   73    1                                                            
CONECT   74    1                                                            
CONECT   75    3                                                            
CONECT   76    4                                                            
CONECT   77    4                                                            
CONECT   78    5                                                            
CONECT   79    5                                                            
CONECT   80    6                                                            
CONECT   81    9                                                            
CONECT   82   10                                                            
CONECT   83   11                                                            
CONECT   84   11                                                            
CONECT   85   12                                                            
CONECT   86   13                                                            
CONECT   87   13                                                            
CONECT   88   13                                                            
CONECT   89   14                                                            
CONECT   90   14                                                            
CONECT   91   14                                                            
CONECT   92   18                                                            
CONECT   93   18                                                            
CONECT   94   18                                                            
CONECT   95   19                                                            
CONECT   96   20                                                            
CONECT   97   20                                                            
CONECT   98   22                                                            
CONECT   99   23                                                            
CONECT  100   24                                                            
CONECT  101   25                                                            
CONECT  102   26                                                            
CONECT  103   29                                                            
CONECT  104   30                                                            
CONECT  105   31                                                            
CONECT  106   32                                                            
CONECT  107   32                                                            
CONECT  108   32                                                            
CONECT  109   33                                                            
CONECT  110   33                                                            
CONECT  111   33                                                            
CONECT  112   37                                                            
CONECT  113   38                                                            
CONECT  114   38                                                            
CONECT  115   38                                                            
CONECT  116   39                                                            
CONECT  117   40                                                            
CONECT  118   43                                                            
CONECT  119   44                                                            
CONECT  120   44                                                            
CONECT  121   46                                                            
CONECT  122   46                                                            
CONECT  123   48                                                            
CONECT  124   51                                                            
CONECT  125   52                                                            
CONECT  126   53                                                            
CONECT  127   53                                                            
CONECT  128   55                                                            
CONECT  129   56                                                            
CONECT  130   58                                                            
CONECT  131   59                                                            
CONECT  132   60                                                            
CONECT  133   63                                                            
CONECT  134   64                                                            
CONECT  135   65                                                            
CONECT  136   65                                                            
CONECT  137   66                                                            
CONECT  138   67                                                            
CONECT  139   67                                                            
CONECT  140   67                                                            
CONECT  141   68                                                            
CONECT  142   68                                                            
CONECT  143   68                                                            
MASTER        0    0    0    0    0    0    0    0  143    0  292    0
END
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3D PDB for NP0011811 (Micropeptin HH992)

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SMILES for NP0011811 (Micropeptin HH992)
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]([H])(O[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N2[C@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([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])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H]
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INCHI for NP0011811 (Micropeptin HH992)
InChI=1S/C50H72N8O13/c1-26(2)21-34-48(67)57(8)37(23-30-13-11-10-12-14-30)45(64)55-41(28(5)6)50(69)71-29(7)42(47(66)54-35(22-27(3)4)49(68)58-36(44(63)53-34)19-20-40(58)70-9)56-43(62)33(25-39(51)61)52-46(65)38(60)24-31-15-17-32(59)18-16-31/h10-18,26-29,33-38,40-42,59-60H,19-25H2,1-9H3,(H2,51,61)(H,52,65)(H,53,63)(H,54,66)(H,55,64)(H,56,62)/t29-,33+,34+,35+,36+,37+,38-,40-,41+,42+/m1/s1
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Synonyms
ValueSource
(2S)-N-[(3S,6S,9S,12R,13S,16S,19R,21AS)-6-benzyl-1,7,14-trihydroxy-19-methoxy-5,12-dimethyl-3,16-bis(2-methylpropyl)-4,10,17-trioxo-9-(propan-2-yl)-3H,4H,5H,6H,9H,10H,12H,13H,16H,17H,19H,20H,21H,21ah-pyrrolo[2,1-L]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-2-{[(2R)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}butanediimidateGenerator
Chemical FormulaC50H72N8O13
Average Mass993.1690 Da
Monoisotopic Mass992.52188 Da
IUPAC Name(2S)-N-[(3S,6S,9S,12R,13S,16S,19R,21aS)-6-benzyl-19-methoxy-5,12-dimethyl-3,16-bis(2-methylpropyl)-1,4,7,10,14,17-hexaoxo-9-(propan-2-yl)-icosahydropyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-2-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]butanediamide
Traditional Name(2S)-N-[(3S,6S,9S,12R,13S,16S,19R,21aS)-6-benzyl-9-isopropyl-19-methoxy-5,12-dimethyl-3,16-bis(2-methylpropyl)-1,4,7,10,14,17-hexaoxo-dodecahydro-2H-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-2-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]succinamide
CAS Registry NumberNot Available
SMILES
CO[C@@H]1CC[C@@H]2N1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](O)CC1=CC=C(O)C=C1)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)N(C)C(=O)[C@H](CC(C)C)NC2=O)C(C)C
InChI Identifier
InChI=1S/C50H72N8O13/c1-26(2)21-34-48(67)57(8)37(23-30-13-11-10-12-14-30)45(64)55-41(28(5)6)50(69)71-29(7)42(47(66)54-35(22-27(3)4)49(68)58-36(44(63)53-34)19-20-40(58)70-9)56-43(62)33(25-39(51)61)52-46(65)38(60)24-31-15-17-32(59)18-16-31/h10-18,26-29,33-38,40-42,59-60H,19-25H2,1-9H3,(H2,51,61)(H,52,65)(H,53,63)(H,54,66)(H,55,64)(H,56,62)/t29-,33+,34+,35+,36+,37+,38-,40-,41+,42+/m1/s1
InChI KeyZXKMRIUULRZARB-AELUZKBCSA-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
MicrocystisNPAtlas
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
logP1.89ALOGPS
logP1.31ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area305.2 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity256.29 m³·mol⁻¹ChemAxon
Polarizability104.66 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA015116  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78438082  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71725295  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Lodin-Friedman A, Carmeli S: Metabolites from Microcystis aeruginosa bloom material collected at a water reservoir near Kibbutz Hafetz Haim, Israel. J Nat Prod. 2013 Jun 28;76(6):1196-200. doi: 10.1021/np400281q. Epub 2013 May 29. [PubMed:23718637  ]