NP-MRD: Showing NP-Card for Systemin (NP0045870)

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Record Information

Version

1.0

Created at

2022-03-17 19:44:36 UTC

Updated at

2022-03-17 19:44:36 UTC

NP-MRD ID

NP0045870

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Systemin

Description

Systemin belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Systemin is a very strong basic compound (based on its pKa). Outside of the human body, Systemin has been detected, but not quantified in, garden tomato. This could make systemin a potential biomarker for the consumption of these foods. It was first documented in 2003 (PMID: 12663218). Experiments using synthetic radio-labelled forms of the polypeptide demonstrated that it was able to travel systemically through the plant and induce PI production in unwounded leaves.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241220452D          

140143  0  0  1  0            999 V2000
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M  END


  Mrv0541 02241220452D          

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M  END
> <DATABASE_ID>
NP0045870

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C85H144N26O28S/c1-43(2)65(106-67(121)44(3)89)77(131)100-49(25-27-61(91)115)71(125)104-55(41-112)75(129)101-52(19-8-11-32-88)79(133)109-35-14-22-58(109)81(135)108-34-13-21-57(108)76(130)105-56(42-113)74(128)98-47(18-7-10-31-87)69(123)97-48(20-12-33-95-85(93)94)70(124)102-53(39-63(117)118)80(134)110-36-15-23-59(110)82(136)111-37-16-24-60(111)84(138)139-83(137)54(40-64(119)120)103-78(132)66(45(4)114)107-73(127)50(26-28-62(92)116)99-72(126)51(29-38-140-5)96-68(122)46(90)17-6-9-30-86/h43-60,65-66,112-114H,6-42,86-90H2,1-5H3,(H2,91,115)(H2,92,116)(H,96,122)(H,97,123)(H,98,128)(H,99,126)(H,100,131)(H,101,129)(H,102,124)(H,103,132)(H,104,125)(H,105,130)(H,106,121)(H,107,127)(H,117,118)(H,119,120)(H4,93,94,95)/t44-,45+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,65-,66-/m0/s1

> <INCHI_KEY>
HOWHQWFXSLOJEF-MGZLOUMQSA-N

> <FORMULA>
C85H144N26O28S

> <MOLECULAR_WEIGHT>
2010.275

> <EXACT_MASS>
2009.036408844

> <JCHEM_ACCEPTOR_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
205.45629477956106

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
26

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-4-[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]hexanamido]-5-[(diaminomethylidene)amino]pentanamido]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyloxy]-3-[(2S,3R)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-4-(methylsulfanyl)butanamido]butanamido]-3-hydroxybutanamido]-4-oxobutanoic acid

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-19.176190389921807

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
3.804222462540265

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.183039093028866

> <JCHEM_PKA_STRONGEST_BASIC>
11.067087906301687

> <JCHEM_POLAR_SURFACE_AREA>
889.78

> <JCHEM_REFRACTIVITY>
492.8038000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
65

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-4-[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]hexanamido]-5-[(diaminomethylidene)amino]pentanamido]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyloxy]-3-[(2S,3R)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-4-(methylsulfanyl)butanamido]butanamido]-3-hydroxybutanamido]-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      13.705 -20.528   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.371 -19.758   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.371 -18.218   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.037 -17.448   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.037 -15.908   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       9.703 -18.218   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       8.370 -17.448   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.370 -15.908   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.036 -15.138   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.702 -15.908   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       7.036 -13.598   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.036 -18.218   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.036 -19.758   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.702 -17.448   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.369 -18.218   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.035 -17.448   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.369 -19.758   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.615 -20.663   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.139 -22.127   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.599 -22.127   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       3.123 -20.663   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.658 -20.187   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.514 -21.217   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.338 -18.681   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.369 -17.536   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.599 -16.202   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.092 -16.523   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -0.069 -18.054   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      -1.402 -18.824   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.402 -20.364   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.736 -18.054   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.070 -18.824   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.070 -20.364   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.736 -21.134   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -5.403 -21.134   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      -2.736 -16.514   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -1.402 -15.744   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.129 -15.583   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.402 -14.204   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.736 -13.434   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.736 -11.894   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.070 -11.124   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      -5.403 -11.894   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      -5.403 -13.434   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      -6.737 -14.204   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      -4.070 -14.204   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      -0.069 -13.434   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      -0.069 -11.894   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.402 -11.124   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       1.265 -11.124   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.599 -11.894   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.932 -11.124   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.266 -11.894   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.600 -11.124   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0       7.933 -11.894   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0       1.265  -9.584   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0       2.599  -8.814   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       3.932  -9.584   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       2.599  -7.274   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       1.265  -6.504   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -0.069  -7.274   0.000  0.00  0.00           O+0
HETATM   62  N   UNK     0       3.932  -6.504   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0       3.932  -4.964   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       5.266  -4.194   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       2.599  -4.194   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       1.192  -4.821   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       0.161  -3.676   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       0.931  -2.342   0.000  0.00  0.00           C+0
HETATM   69  N   UNK     0       2.438  -2.663   0.000  0.00  0.00           N+0
HETATM   70  C   UNK     0       3.582  -1.632   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       5.047  -2.108   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       3.262  -0.126   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       1.855   0.500   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       2.016   2.032   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       3.522   2.352   0.000  0.00  0.00           C+0
HETATM   76  N   UNK     0       4.292   1.019   0.000  0.00  0.00           N+0
HETATM   77  C   UNK     0       5.824   0.858   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0       6.450  -0.549   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0       6.729   2.104   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       8.261   1.942   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       8.887   0.536   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      10.419   0.375   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      11.045  -1.032   0.000  0.00  0.00           C+0
HETATM   84  N   UNK     0      12.576  -1.193   0.000  0.00  0.00           N+0
HETATM   85  N   UNK     0       6.103   3.510   0.000  0.00  0.00           N+0
HETATM   86  C   UNK     0       4.571   3.671   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0       3.107   3.195   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0       3.945   5.078   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       4.850   6.324   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0       6.382   6.163   0.000  0.00  0.00           O+0
HETATM   91  N   UNK     0       2.413   5.239   0.000  0.00  0.00           N+0
HETATM   92  C   UNK     0       1.787   6.646   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0       2.692   7.892   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0       0.255   6.807   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      -0.650   5.561   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      -2.181   5.722   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      -3.087   4.476   0.000  0.00  0.00           C+0
HETATM   98  O   UNK     0      -4.618   4.637   0.000  0.00  0.00           O+0
HETATM   99  N   UNK     0      -2.460   3.069   0.000  0.00  0.00           N+0
HETATM  100  N   UNK     0      -0.371   8.214   0.000  0.00  0.00           N+0
HETATM  101  C   UNK     0      -1.903   8.375   0.000  0.00  0.00           C+0
HETATM  102  O   UNK     0      -2.808   7.129   0.000  0.00  0.00           O+0
HETATM  103  C   UNK     0      -2.529   9.782   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      -1.624  11.028   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      -2.250  12.434   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      -0.092  10.867   0.000  0.00  0.00           C+0
HETATM  107  N   UNK     0      -4.061   9.943   0.000  0.00  0.00           N+0
HETATM  108  C   UNK     0      -4.687  11.350   0.000  0.00  0.00           C+0
HETATM  109  O   UNK     0      -3.782  12.595   0.000  0.00  0.00           O+0
HETATM  110  C   UNK     0      -6.219  11.510   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0      -6.845  12.917   0.000  0.00  0.00           C+0
HETATM  112  N   UNK     0      -7.124  10.265   0.000  0.00  0.00           N+0
HETATM  113  N   UNK     0      13.705 -17.448   0.000  0.00  0.00           N+0
HETATM  114  C   UNK     0      15.038 -18.218   0.000  0.00  0.00           C+0
HETATM  115  O   UNK     0      15.038 -19.758   0.000  0.00  0.00           O+0
HETATM  116  C   UNK     0      16.372 -17.448   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0      16.372 -15.908   0.000  0.00  0.00           C+0
HETATM  118  C   UNK     0      17.706 -15.138   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0      17.706 -13.598   0.000  0.00  0.00           C+0
HETATM  120  O   UNK     0      16.372 -12.828   0.000  0.00  0.00           O+0
HETATM  121  N   UNK     0      19.039 -12.828   0.000  0.00  0.00           N+0
HETATM  122  N   UNK     0      17.706 -18.218   0.000  0.00  0.00           N+0
HETATM  123  C   UNK     0      19.039 -17.448   0.000  0.00  0.00           C+0
HETATM  124  O   UNK     0      19.039 -15.908   0.000  0.00  0.00           O+0
HETATM  125  C   UNK     0      20.373 -18.218   0.000  0.00  0.00           C+0
HETATM  126  C   UNK     0      20.373 -19.758   0.000  0.00  0.00           C+0
HETATM  127  C   UNK     0      19.039 -20.528   0.000  0.00  0.00           C+0
HETATM  128  S   UNK     0      19.039 -22.068   0.000  0.00  0.00           S+0
HETATM  129  C   UNK     0      17.706 -22.838   0.000  0.00  0.00           C+0
HETATM  130  N   UNK     0      21.707 -17.448   0.000  0.00  0.00           N+0
HETATM  131  C   UNK     0      23.040 -18.218   0.000  0.00  0.00           C+0
HETATM  132  O   UNK     0      23.040 -19.758   0.000  0.00  0.00           O+0
HETATM  133  C   UNK     0      24.374 -17.448   0.000  0.00  0.00           C+0
HETATM  134  C   UNK     0      25.708 -18.218   0.000  0.00  0.00           C+0
HETATM  135  C   UNK     0      27.041 -17.448   0.000  0.00  0.00           C+0
HETATM  136  C   UNK     0      28.375 -18.218   0.000  0.00  0.00           C+0
HETATM  137  C   UNK     0      29.709 -17.448   0.000  0.00  0.00           C+0
HETATM  138  N   UNK     0      31.042 -18.218   0.000  0.00  0.00           N+0
HETATM  139  N   UNK     0      24.374 -15.908   0.000  0.00  0.00           N+0
HETATM  140  O   UNK     0      11.037 -20.528   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3  140                                                  
CONECT    3    2    4  113                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   17   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   39   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   56                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   50   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   62                                                  
CONECT   60   59   61                                                       
CONECT   61   60                                                            
CONECT   62   59   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   69                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   65   70                                                  
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73   76                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   72   77                                                  
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77   80   85                                                  
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83                                                            
CONECT   85   79   86                                                       
CONECT   86   85   87   88                                                  
CONECT   87   86                                                            
CONECT   88   86   89   91                                                  
CONECT   89   88   90                                                       
CONECT   90   89                                                            
CONECT   91   88   92                                                       
CONECT   92   91   93   94                                                  
CONECT   93   92                                                            
CONECT   94   92   95  100                                                  
CONECT   95   94   96                                                       
CONECT   96   95   97                                                       
CONECT   97   96   98   99                                                  
CONECT   98   97                                                            
CONECT   99   97                                                            
CONECT  100   94  101                                                       
CONECT  101  100  102  103                                                  
CONECT  102  101                                                            
CONECT  103  101  104  107                                                  
CONECT  104  103  105  106                                                  
CONECT  105  104                                                            
CONECT  106  104                                                            
CONECT  107  103  108                                                       
CONECT  108  107  109  110                                                  
CONECT  109  108                                                            
CONECT  110  108  111  112                                                  
CONECT  111  110                                                            
CONECT  112  110                                                            
CONECT  113    3  114                                                       
CONECT  114  113  115  116                                                  
CONECT  115  114                                                            
CONECT  116  114  117  122                                                  
CONECT  117  116  118                                                       
CONECT  118  117  119                                                       
CONECT  119  118  120  121                                                  
CONECT  120  119                                                            
CONECT  121  119                                                            
CONECT  122  116  123                                                       
CONECT  123  122  124  125                                                  
CONECT  124  123                                                            
CONECT  125  123  126  130                                                  
CONECT  126  125  127                                                       
CONECT  127  126  128                                                       
CONECT  128  127  129                                                       
CONECT  129  128                                                            
CONECT  130  125  131                                                       
CONECT  131  130  132  133                                                  
CONECT  132  131                                                            
CONECT  133  131  134  139                                                  
CONECT  134  133  135                                                       
CONECT  135  134  136                                                       
CONECT  136  135  137                                                       
CONECT  137  136  138                                                       
CONECT  138  137                                                            
CONECT  139  133                                                            
CONECT  140    2                                                            
MASTER        0    0    0    0    0    0    0    0  140    0  286    0
END

View in JSmol

Synonyms

Value	Source
(3S)-4-[(2S)-1-[(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-6-amino-2-{[(2S)-2-({[(2S)-1-[(2S)-1-[(2S)-6-amino-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-1,3-dihydroxypropylidene]amino}hexanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1,3-dihydroxypropylidene]amino}-1-hydroxyhexylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyloxy]-3-{[(2S,3R)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2,6-diamino-1-hydroxyhexylidene]amino}-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-1,3-dihydroxybutylidene]amino}-4-oxobutanoate	Generator
(3S)-4-[(2S)-1-[(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-6-amino-2-{[(2S)-2-({[(2S)-1-[(2S)-1-[(2S)-6-amino-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-1,3-dihydroxypropylidene]amino}hexanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1,3-dihydroxypropylidene]amino}-1-hydroxyhexylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyloxy]-3-{[(2S,3R)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2,6-diamino-1-hydroxyhexylidene]amino}-1-hydroxy-4-(methylsulphanyl)butylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-1,3-dihydroxybutylidene]amino}-4-oxobutanoate	Generator
(3S)-4-[(2S)-1-[(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-6-amino-2-{[(2S)-2-({[(2S)-1-[(2S)-1-[(2S)-6-amino-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-1,3-dihydroxypropylidene]amino}hexanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1,3-dihydroxypropylidene]amino}-1-hydroxyhexylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyloxy]-3-{[(2S,3R)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2,6-diamino-1-hydroxyhexylidene]amino}-1-hydroxy-4-(methylsulphanyl)butylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-1,3-dihydroxybutylidene]amino}-4-oxobutanoic acid	Generator

Chemical Formula

C₈₅H₁₄₄N₂₆O₂₈S

Average Mass

2010.2750 Da

Monoisotopic Mass

2009.03641 Da

IUPAC Name

(3S)-4-[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]hexanamido]-5-[(diaminomethylidene)amino]pentanamido]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyloxy]-3-[(2S,3R)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-4-(methylsulfanyl)butanamido]butanamido]-3-hydroxybutanamido]-4-oxobutanoic acid

Traditional Name

CAS Registry Number

137181-56-7

SMILES

CSCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C

InChI Identifier

InChI=1S/C85H144N26O28S/c1-43(2)65(106-67(121)44(3)89)77(131)100-49(25-27-61(91)115)71(125)104-55(41-112)75(129)101-52(19-8-11-32-88)79(133)109-35-14-22-58(109)81(135)108-34-13-21-57(108)76(130)105-56(42-113)74(128)98-47(18-7-10-31-87)69(123)97-48(20-12-33-95-85(93)94)70(124)102-53(39-63(117)118)80(134)110-36-15-23-59(110)82(136)111-37-16-24-60(111)84(138)139-83(137)54(40-64(119)120)103-78(132)66(45(4)114)107-73(127)50(26-28-62(92)116)99-72(126)51(29-38-140-5)96-68(122)46(90)17-6-9-30-86/h43-60,65-66,112-114H,6-42,86-90H2,1-5H3,(H2,91,115)(H2,92,116)(H,96,122)(H,97,123)(H,98,128)(H,99,126)(H,100,131)(H,101,129)(H,102,124)(H,103,132)(H,104,125)(H,105,130)(H,106,121)(H,107,127)(H,117,118)(H,119,120)(H4,93,94,95)/t44-,45+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,65-,66-/m0/s1

InChI Key

HOWHQWFXSLOJEF-MGZLOUMQSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Solanum lycopersicum	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Alpha peptide
Glutamine or derivatives
Aspartic acid or derivatives
Methionine or derivatives
Tetracarboxylic acid or derivatives
N-acyl-alpha-amino acid
Valine or derivatives
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Serine or derivatives
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
N-acylpyrrolidine
Fatty amide
N-acyl-amine
Fatty acyl
Carboxylic acid anhydride
Pyrrolidine
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Guanidine
Amino acid
Primary carboxylic acid amide
Secondary alcohol
Secondary carboxylic acid amide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Dialkylthioether
Organoheterocyclic compound
Sulfenyl compound
Thioether
Carboxylic acid derivative
Carboxylic acid
Carboximidamide
Primary amine
Primary aliphatic amine
Alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organopnictogen compound
Organic nitrogen compound
Organooxygen compound
Organosulfur compound
Primary alcohol
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2.1	ALOGPS
logP	-19	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.18	ChemAxon
pKa (Strongest Basic)	11.07	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	35	ChemAxon
Hydrogen Donor Count	26	ChemAxon
Polar Surface Area	889.78 Å²	ChemAxon
Rotatable Bond Count	65	ChemAxon
Refractivity	492.8 m³·mol⁻¹	ChemAxon
Polarizability	205.46 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0030278

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002111

KNApSAcK ID

Not Available

Chemspider ID

17287891

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Systemin

METLIN ID

Not Available

PubChem Compound

25078152

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Szekeres M: Brassinosteroid and systemin: two hormones perceived by the same receptor. Trends Plant Sci. 2003 Mar;8(3):102-4. doi: 10.1016/S1360-1385(03)00010-4. [PubMed:12663218 ]

Showing NP-Card for Systemin (NP0045870)

MOL for NP0045870 (Systemin)

3D MOL for NP0045870 (Systemin)

3D SDF for NP0045870 (Systemin)

3D-SDF for NP0045870 (Systemin)

PDB for NP0045870 (Systemin)

3D PDB for NP0045870 (Systemin)

SMILES for NP0045870 (Systemin)

INCHI for NP0045870 (Systemin)

Structure for NP0045870 (Systemin)

3D Structure for NP0045870 (Systemin)