MiMeDB: Showing metabocard for Syringolin G (MMDBc0006360)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 23:36:27 UTC

Update Date

2022-08-31 06:25:11 UTC

Metabolite ID

MMDBc0006360

Metabolite Identification

Common Name

Syringolin G

Description

Syringolin G belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Syringolin G is an extremely strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152101362D          

 45 45  0  0  1  0            999 V2000
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   11.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  1  0  0  0
 16  7  1  0  0  0  0
 17  6  1  1  0  0  0
 17  8  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  1  0  0  0
 19 11  1  0  0  0  0
 20 13  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 19  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 27 14  1  4  0  0  0
 27 20  2  0  0  0  0
 28 18  1  0  0  0  0
 28 23  2  0  0  0  0
 19 29  1  6  0  0  0
 29 24  2  0  0  0  0
 21 30  1  1  0  0  0
 30 26  2  0  0  0  0
 22 31  1  6  0  0  0
 31 26  1  0  0  0  0
 32 20  1  0  0  0  0
 23 33  1  4  0  0  0
 24 34  1  4  0  0  0
 35 25  2  0  0  0  0
 36 25  1  0  0  0  0
 26 37  1  4  0  0  0
 38 12  1  0  0  0  0
 39 13  1  0  0  0  0
 16 40  1  6  0  0  0
 17 41  1  6  0  0  0
 18 42  1  6  0  0  0
 19 43  1  1  0  0  0
 21 44  1  1  0  0  0
 22 45  1  6  0  0  0
M  END


  Mrv1652305152101362D          

 45 45  0  0  1  0            999 V2000
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   11.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  1  0  0  0
 16  7  1  0  0  0  0
 17  6  1  1  0  0  0
 17  8  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  1  0  0  0
 19 11  1  0  0  0  0
 20 13  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 19  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 27 14  1  4  0  0  0
 27 20  2  0  0  0  0
 28 18  1  0  0  0  0
 28 23  2  0  0  0  0
 19 29  1  6  0  0  0
 29 24  2  0  0  0  0
 21 30  1  1  0  0  0
 30 26  2  0  0  0  0
 22 31  1  6  0  0  0
 31 26  1  0  0  0  0
 32 20  1  0  0  0  0
 23 33  1  4  0  0  0
 24 34  1  4  0  0  0
 35 25  2  0  0  0  0
 36 25  1  0  0  0  0
 26 37  1  4  0  0  0
 38 12  1  0  0  0  0
 39 13  1  0  0  0  0
 16 40  1  6  0  0  0
 17 41  1  6  0  0  0
 18 42  1  6  0  0  0
 19 43  1  1  0  0  0
 21 44  1  1  0  0  0
 22 45  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0006360

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C1=C([H])\[C@@]([H])(N=C(O)[C@]([H])(CCCCN=C1O)N=C(O)[C@@]([H])(N=C(O)N[C@]([H])(C(O)=O)[C@@]([H])(C)CC)[C@@]([H])(C)CC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H45N5O6/c1-7-16(5)21(30-26(37)31-22(25(35)36)17(6)8-2)24(34)29-19-11-9-10-14-27-20(32)13-12-18(15(3)4)28-23(19)33/h12-13,15-19,21-22H,7-11,14H2,1-6H3,(H,27,32)(H,28,33)(H,29,34)(H,35,36)(H2,30,31,37)/b13-12-/t16-,17-,18+,19-,21-,22-/m0/s1

> <INCHI_KEY>
PTRNCNFJAWMJBV-HGDWBSSWSA-N

> <FORMULA>
C26H45N5O6

> <MOLECULAR_WEIGHT>
523.675

> <EXACT_MASS>
523.336984189

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
55.86292587137092

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-({[(1S,2S)-1-{[(3Z,5S,8S)-2,7-dihydroxy-5-(propan-2-yl)-1,6-diazacyclododeca-1,3,6-trien-8-yl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-C-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
-0.2812711501069843

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-0.04770786355150314

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.6070044857231975

> <JCHEM_PKA_STRONGEST_BASIC>
15.301029996570346

> <JCHEM_POLAR_SURFACE_AREA>
179.69

> <JCHEM_REFRACTIVITY>
141.3943000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-({[(1S,2S)-1-{[(3Z,5S,8S)-2,7-dihydroxy-5-isopropyl-1,6-diazacyclododeca-1,3,6-trien-8-yl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-C-hydroxycarbonimidoyl}amino)-3-methylpentanoic 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       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  18.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  20.020   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  20.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  17.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  18.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  20.020   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       9.336  20.790   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       6.668  17.710   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       8.002  13.860   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       5.335  10.780   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       2.667  10.780   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0       8.002  21.560   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.335  15.400   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.335  13.860   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.667  13.860   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.000  13.860   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   38  H   UNK     0       4.001  20.790   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.898  22.124   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       9.336  10.010   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.334  10.010   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.001  19.250   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.668  14.630   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       8.002  12.320   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.000  12.320   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3   15                                                            
CONECT    4   15                                                            
CONECT    5   16                                                            
CONECT    6   17                                                            
CONECT    7    1   16                                                       
CONECT    8    2   17                                                       
CONECT    9   10   11                                                       
CONECT   10    9   14                                                       
CONECT   11    9   19                                                       
CONECT   12   13   18   38                                                  
CONECT   13   12   20   39                                                  
CONECT   14   10   27                                                       
CONECT   15    3    4   18                                                  
CONECT   16    5    7   21   40                                             
CONECT   17    6    8   22   41                                             
CONECT   18   12   15   28   42                                             
CONECT   19   11   23   29   43                                             
CONECT   20   13   27   32                                                  
CONECT   21   16   24   30   44                                             
CONECT   22   17   25   31   45                                             
CONECT   23   19   28   33                                                  
CONECT   24   21   29   34                                                  
CONECT   25   22   35   36                                                  
CONECT   26   30   31   37                                                  
CONECT   27   14   20                                                       
CONECT   28   18   23                                                       
CONECT   29   19   24                                                       
CONECT   30   21   26                                                       
CONECT   31   22   26                                                       
CONECT   32   20                                                            
CONECT   33   23                                                            
CONECT   34   24                                                            
CONECT   35   25                                                            
CONECT   36   25                                                            
CONECT   37   26                                                            
CONECT   38   12                                                            
CONECT   39   13                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   18                                                            
CONECT   43   19                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   90    0
END

Synonyms

Not Available

Molecular Formula

C₂₆H₄₅N₅O₆

Average Mass

523.675

Monoisotopic Mass

523.336984189

IUPAC Name

(2S,3S)-2-({[(1S,2S)-1-{[(3Z,5S,8S)-2,7-dihydroxy-5-(propan-2-yl)-1,6-diazacyclododeca-1,3,6-trien-8-yl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-C-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid

Traditional Name

(2S,3S)-2-({[(1S,2S)-1-{[(3Z,5S,8S)-2,7-dihydroxy-5-isopropyl-1,6-diazacyclododeca-1,3,6-trien-8-yl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-C-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

[H]\C1=C([H])\[C@@]([H])(N=C(O)[C@]([H])(CCCCN=C1O)N=C(O)[C@@]([H])(N=C(O)N[C@]([H])(C(O)=O)[C@@]([H])(C)CC)[C@@]([H])(C)CC)C(C)C

InChI Identifier

InChI=1S/C26H45N5O6/c1-7-16(5)21(30-26(37)31-22(25(35)36)17(6)8-2)24(34)29-19-11-9-10-14-27-20(32)13-12-18(15(3)4)28-23(19)33/h12-13,15-19,21-22H,7-11,14H2,1-6H3,(H,27,32)(H,28,33)(H,29,34)(H,35,36)(H2,30,31,37)/b13-12-/t16-,17-,18+,19-,21-,22-/m0/s1

InChI Key

PTRNCNFJAWMJBV-HGDWBSSWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Isoleucine or derivatives
Alpha-amino acid or derivatives
Methyl-branched fatty acid
Heterocyclic fatty acid
Branched fatty acid
Fatty acyl
Cyclic carboximidic acid
Isourea
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Monocarboxylic acid or derivatives
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	0.03 g/L	ALOGPS
logP	2.34	ALOGPS
logP	-0.28	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	-5.6	ChemAxon
pKa (Strongest Basic)	15.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	179.69 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	141.39 m³·mol⁻¹	ChemAxon
Polarizability	55.86 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

Not Available

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	Proteobacteria	1		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

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

78442555

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584686

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 Syringolin G (MMDBc0006360)

MOL for #<Metabolite:0x00007fecec502540>

3D MOL for #<Metabolite:0x00007fecec502540>

3D SDF for #<Metabolite:0x00007fecec502540>

3D-SDF for #<Metabolite:0x00007fecec502540>

PDB for #<Metabolite:0x00007fecec502540>

3D PDB for #<Metabolite:0x00007fecec502540>

SMILES for #<Metabolite:0x00007fecec502540>

INCHI for #<Metabolite:0x00007fecec502540>

Structure for #<Metabolite:0x00007fecec502540>

3D Structure for #<Metabolite:0x00007fecec502540>