MiMeDB: Showing metabocard for Gassericin B2 (MMDBc0012983)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 04:22:35 UTC

Update Date

2022-08-31 06:35:25 UTC

Metabolite ID

MMDBc0012983

Metabolite Identification

Common Name

Gassericin B2

Description

Gassericin B2 belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Gassericin B2 is a moderately acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152106222D          

 82 82  0  0  1  0            999 V2000
    4.0177   -1.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783    5.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8756    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177   -0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028    9.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744   10.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109    3.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159    9.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    3.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6837    6.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2968    6.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613   11.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0928    7.8952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8743    0.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1611    2.1850    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  8  6  1  0  0  0  0
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 17  9  1  0  0  0  0
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 22  2  1  0  0  0  0
 22  5  1  0  0  0  0
 23  3  1  0  0  0  0
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 31 19  1  0  0  0  0
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M  END


  Mrv1652305152106222D          

 82 82  0  0  1  0            999 V2000
    4.0177   -1.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783    5.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0177   -0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1598    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9613   11.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1611    2.1850    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7322    1.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 22  2  1  0  0  0  0
 22  5  1  0  0  0  0
 23  3  1  0  0  0  0
 24 21  1  0  0  0  0
 25 11  1  0  0  0  0
 26 14  1  0  0  0  0
 27 12  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 13  1  0  0  0  0
 31 19  1  0  0  0  0
 32 15  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
 35 34  1  0  0  0  0
 36 24  1  0  0  0  0
 37 25  1  0  0  0  0
 38 26  1  0  0  0  0
 39 28  1  0  0  0  0
 40 29  1  0  0  0  0
 41 30  1  0  0  0  0
 42 33  1  0  0  0  0
 43 27  1  0  0  0  0
 44 16  1  0  0  0  0
 45 17  1  0  0  0  0
 46 24  1  0  0  0  0
 47 31  2  0  0  0  0
 48 35  2  0  0  0  0
 49 25  1  4  0  0  0
 49 38  2  0  0  0  0
 50 26  1  4  0  0  0
 50 41  2  0  0  0  0
 51 27  1  4  0  0  0
 51 40  2  0  0  0  0
 52 28  1  4  0  0  0
 52 37  2  0  0  0  0
 53 29  1  4  0  0  0
 53 42  2  0  0  0  0
 54 33  1  4  0  0  0
 54 36  2  0  0  0  0
 34 55  1  1  0  0  0
 55 39  2  0  0  0  0
 56 18  1  0  0  0  0
 56 30  1  0  0  0  0
 56 43  1  0  0  0  0
 57 20  1  0  0  0  0
 23 58  1  1  0  0  0
 59 31  1  0  0  0  0
 60 32  2  0  0  0  0
 61 32  1  0  0  0  0
 62 35  1  0  0  0  0
 63 36  1  0  0  0  0
 64 37  1  0  0  0  0
 65 38  1  0  0  0  0
 39 66  1  4  0  0  0
 67 40  1  0  0  0  0
 68 41  1  0  0  0  0
 69 42  1  0  0  0  0
 70 43  2  0  0  0  0
 71  4  1  0  0  0  0
 71 21  1  0  0  0  0
 72 22  1  0  0  0  0
 23 73  1  1  0  0  0
 74 24  1  0  0  0  0
 75 25  1  0  0  0  0
 76 26  1  0  0  0  0
 77 27  1  0  0  0  0
 78 28  1  0  0  0  0
 79 29  1  0  0  0  0
 80 30  1  0  0  0  0
 81 33  1  0  0  0  0
 34 82  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0012983

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(O)[C@@]([H])(N=C(O)C([H])(CC(O)=N)N=C(O)C([H])(CCCCN)N=C(O)C([H])(CCC(O)=O)N=C(O)C1([H])CCCN1C(=O)C([H])(CCCCN)N=C(O)C([H])(CO)N=C(O)C([H])(N=C(O)C([H])(N)CSC)C([H])(C)CC)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C43H77N13O14S/c1-5-22(2)33(54-36(63)24(46)21-71-4)42(69)53-29(20-57)40(67)51-27(12-7-9-17-45)43(70)56-18-10-13-30(56)41(68)50-26(14-15-32(60)61)38(65)49-25(11-6-8-16-44)37(64)52-28(19-31(47)59)39(66)55-34(23(3)58)35(48)62/h22-30,33-34,57-58H,5-21,44-46H2,1-4H3,(H2,47,59)(H2,48,62)(H,49,65)(H,50,68)(H,51,67)(H,52,64)(H,53,69)(H,54,63)(H,55,66)(H,60,61)/t22?,23-,24?,25?,26?,27?,28?,29?,30?,33?,34+/m0/s1

> <INCHI_KEY>
AVEZLZYNAVAHHU-UMJHPYLWSA-N

> <FORMULA>
C43H77N13O14S

> <MOLECULAR_WEIGHT>
1032.23

> <EXACT_MASS>
1031.543365385

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
107.36060591524421

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({5-amino-1-[(1-{[(1R,2S)-2-hydroxy-1-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl]pentyl}-C-hydroxycarbonimidoyl)-4-[({1-[6-amino-2-({2-[(2-{[2-amino-1-hydroxy-3-(methylsulfanyl)propylidene]amino}-1-hydroxy-3-methylpentylidene)amino]-1,3-dihydroxypropylidene}amino)hexanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]butanoic acid

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-0.004029634666668594

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
3.1297489276075896

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7290668318332

> <JCHEM_POLAR_SURFACE_AREA>
492.42000000000024

> <JCHEM_REFRACTIVITY>
280.66540000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({5-amino-1-[(1-{[(1R,2S)-2-hydroxy-1-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl]pentyl}-C-hydroxycarbonimidoyl)-4-[({1-[6-amino-2-({2-[(2-{[2-amino-1-hydroxy-3-(methylsulfanyl)propylidene]amino}-1-hydroxy-3-methylpentylidene)amino]-1,3-dihydroxypropylidene}amino)hexanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       7.500  -2.851   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.832  -1.311   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.079  10.219   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.834   3.309   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.500  -1.311   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.219  18.148   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.165   7.929   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.539  19.654   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.831   8.699   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.167   6.077   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.363  17.117   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.499   8.699   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.937   7.411   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.476  12.519   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.621  11.489   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.394  20.684   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.502   7.929   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.661   6.397   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.825  16.720   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.165   3.309   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.167   3.309   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.166  -0.541   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.400  11.725   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.167   1.769   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.043  15.611   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.012  12.044   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.832   7.929   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.969  15.690   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.499   4.079   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.907   8.555   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.360  16.244   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.085  11.965   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.166   0.999   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.864  12.201   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.009  11.171   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.833   0.999   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.578  15.135   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.867  13.074   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.649  14.183   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.499   5.619   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.227  10.061   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.832   1.769   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.166   8.699   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       7.715  22.191   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      -1.836   8.699   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      11.501   0.999   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0       2.040  14.738   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0       5.473  11.646   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      10.187  14.580   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      10.691  10.537   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0       4.832   6.389   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0       6.434  16.165   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0       4.832   3.309   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0       7.500   1.769   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0       3.184  13.707   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0       7.500   7.929   0.000  0.00  0.00           N+0
HETATM   57  O   UNK     0       0.831   4.079   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       0.255  12.756   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       1.216  17.275   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      16.230  10.934   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      15.405  13.471   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       3.688   9.664   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       8.833  -0.541   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       7.258  13.629   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       8.403  12.598   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       5.793  13.153   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       2.165   6.389   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       8.082  11.092   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       3.499   0.999   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       6.166  10.239   0.000  0.00  0.00           O+0
HETATM   71  S   UNK     0      11.501   4.079   0.000  0.00  0.00           S+0
HETATM   72  H   UNK     0       6.166  -2.081   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.544  10.695   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.833   2.539   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.898  16.641   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      11.332  13.550   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.832   9.469   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.505  15.214   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.165   4.849   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      10.394   8.954   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.832   0.229   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.329  12.677   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   71                                                            
CONECT    5    1   22                                                       
CONECT    6    8   11                                                       
CONECT    7    9   12                                                       
CONECT    8    6   16                                                       
CONECT    9    7   17                                                       
CONECT   10   13   18                                                       
CONECT   11    6   25                                                       
CONECT   12    7   27                                                       
CONECT   13   10   30                                                       
CONECT   14   15   26                                                       
CONECT   15   14   32                                                       
CONECT   16    8   44                                                       
CONECT   17    9   45                                                       
CONECT   18   10   56                                                       
CONECT   19   28   31                                                       
CONECT   20   29   57                                                       
CONECT   21   24   71                                                       
CONECT   22    2    5   33   72                                             
CONECT   23    3   34   58   73                                             
CONECT   24   21   36   46   74                                             
CONECT   25   11   37   49   75                                             
CONECT   26   14   38   50   76                                             
CONECT   27   12   43   51   77                                             
CONECT   28   19   39   52   78                                             
CONECT   29   20   40   53   79                                             
CONECT   30   13   41   56   80                                             
CONECT   31   19   47   59                                                  
CONECT   32   15   60   61                                                  
CONECT   33   22   42   54   81                                             
CONECT   34   23   35   55   82                                             
CONECT   35   34   48   62                                                  
CONECT   36   24   54   63                                                  
CONECT   37   25   52   64                                                  
CONECT   38   26   49   65                                                  
CONECT   39   28   55   66                                                  
CONECT   40   29   51   67                                                  
CONECT   41   30   50   68                                                  
CONECT   42   33   53   69                                                  
CONECT   43   27   56   70                                                  
CONECT   44   16                                                            
CONECT   45   17                                                            
CONECT   46   24                                                            
CONECT   47   31                                                            
CONECT   48   35                                                            
CONECT   49   25   38                                                       
CONECT   50   26   41                                                       
CONECT   51   27   40                                                       
CONECT   52   28   37                                                       
CONECT   53   29   42                                                       
CONECT   54   33   36                                                       
CONECT   55   34   39                                                       
CONECT   56   18   30   43                                                  
CONECT   57   20                                                            
CONECT   58   23                                                            
CONECT   59   31                                                            
CONECT   60   32                                                            
CONECT   61   32                                                            
CONECT   62   35                                                            
CONECT   63   36                                                            
CONECT   64   37                                                            
CONECT   65   38                                                            
CONECT   66   39                                                            
CONECT   67   40                                                            
CONECT   68   41                                                            
CONECT   69   42                                                            
CONECT   70   43                                                            
CONECT   71    4   21                                                       
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  164    0
END

Synonyms

Not Available

Molecular Formula

C₄₃H₇₇N₁₃O₁₄S

Average Mass

1032.23

Monoisotopic Mass

1031.543365385

IUPAC Name

4-({5-amino-1-[(1-{[(1R,2S)-2-hydroxy-1-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl]pentyl}-C-hydroxycarbonimidoyl)-4-[({1-[6-amino-2-({2-[(2-{[2-amino-1-hydroxy-3-(methylsulfanyl)propylidene]amino}-1-hydroxy-3-methylpentylidene)amino]-1,3-dihydroxypropylidene}amino)hexanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]butanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(O)[C@@]([H])(N=C(O)C([H])(CC(O)=N)N=C(O)C([H])(CCCCN)N=C(O)C([H])(CCC(O)=O)N=C(O)C1([H])CCCN1C(=O)C([H])(CCCCN)N=C(O)C([H])(CO)N=C(O)C([H])(N=C(O)C([H])(N)CSC)C([H])(C)CC)C(O)=N

InChI Identifier

InChI=1S/C43H77N13O14S/c1-5-22(2)33(54-36(63)24(46)21-71-4)42(69)53-29(20-57)40(67)51-27(12-7-9-17-45)43(70)56-18-10-13-30(56)41(68)50-26(14-15-32(60)61)38(65)49-25(11-6-8-16-44)37(64)52-28(19-31(47)59)39(66)55-34(23(3)58)35(48)62/h22-30,33-34,57-58H,5-21,44-46H2,1-4H3,(H2,47,59)(H2,48,62)(H,49,65)(H,50,68)(H,51,67)(H,52,64)(H,53,69)(H,54,63)(H,55,66)(H,60,61)/t22?,23-,24?,25?,26?,27?,28?,29?,30?,33?,34+/m0/s1

InChI Key

AVEZLZYNAVAHHU-UMJHPYLWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Glutamic acid or derivatives
Isoleucine or derivatives
Asparagine or derivatives
N-acyl-alpha amino acid or derivatives
Proline or derivatives
Alpha-amino acid amide
Serine or derivatives
Cysteine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Branched fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
N-acyl-amine
Fatty amide
Fatty acid
Fatty acyl
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid
Carboxamide group
Amino acid or derivatives
Primary carboxylic acid amide
Secondary carboxylic acid amide
Secondary alcohol
Sulfenyl compound
Organoheterocyclic compound
Thioether
Monocarboxylic acid or derivatives
Carboxylic acid
Azacycle
Dialkylthioether
Hydrocarbon derivative
Primary aliphatic amine
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Carbonyl group
Alcohol
Organosulfur compound
Amine
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Primary amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	-0.56	ALOGPS
logP	-0.004	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	2.73	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	492.42 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	280.67 m³·mol⁻¹	ChemAxon
Polarizability	107.36 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	1	Human ; Human vaginal fluid; Human mucosa; Human supragingival plaque; Human feces	Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445225

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586609

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Gassericin B2 (MMDBc0012983)

MOL for #<Metabolite:0x00007fdb70a0ed00>

3D MOL for #<Metabolite:0x00007fdb70a0ed00>

3D SDF for #<Metabolite:0x00007fdb70a0ed00>

3D-SDF for #<Metabolite:0x00007fdb70a0ed00>

PDB for #<Metabolite:0x00007fdb70a0ed00>

3D PDB for #<Metabolite:0x00007fdb70a0ed00>

SMILES for #<Metabolite:0x00007fdb70a0ed00>

INCHI for #<Metabolite:0x00007fdb70a0ed00>

Structure for #<Metabolite:0x00007fdb70a0ed00>

3D Structure for #<Metabolite:0x00007fdb70a0ed00>