Showing metabocard for [N-(2,3-dihydroxybenzoyl)-L-seryl]2-N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine (MMDBc0055093)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:41:55 UTC
Update Date2022-08-12 20:09:13 UTC
Metabolite IDMMDBc0055093
Metabolite Identification
Common Name[N-(2,3-dihydroxybenzoyl)-L-seryl]2-N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine
Descriptionmonoglucosyl-(2,3-dihydroxybenzoylserine)3 belongs to the class of organic compounds known as glycodepsipeptides. Glycodepsipeptides are compounds in which a carbohydrate component is linked to a depsipeptide component. Based on a literature review very few articles have been published on monoglucosyl-(2,3-dihydroxybenzoylserine)3.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecec082a10>


  Mrv1652306172221412D          

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M  CHG  1  42  -1
M  END
Download

3D MOL for #<Metabolite:0x00007fecec082a10>

Download
3D SDF for #<Metabolite:0x00007fecec082a10>

  Mrv1652306172221412D          

 68 71  0  0  1  0            999 V2000
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M  CHG  1  42  -1
M  END
> <DATABASE_ID>
MMDBc0055093

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H39N3O21/c40-9-17(37-31(51)14-3-1-5-20(42)24(14)45)35(56)59-12-19(39-32(52)15-4-2-6-21(43)25(15)46)36(57)58-11-18(34(54)55)38-33(53)16-7-13(8-22(44)26(16)47)30-29(50)28(49)27(48)23(10-41)60-30/h1-8,17-19,23,27-30,40-50H,9-12H2,(H,37,51)(H,38,53)(H,39,52)(H,54,55)/p-1/t17-,18-,19-,23+,27+,28-,29+,30-/m0/s1

> <INCHI_KEY>
BVNRZRVHEIZRPP-AEZKMRPASA-M

> <FORMULA>
C36H38N3O21

> <MOLECULAR_WEIGHT>
848.701

> <EXACT_MASS>
848.200328836

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
78.9867626700121

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S)-1-[(2S)-3-[(2S)-2-carboxy-2-[({2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]ethoxy]-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-oxopropoxy]-3-hydroxy-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}-2-hydroxybenzen-1-olate

> <JCHEM_LOGP>
1.301241075333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.4496973775605255

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8282835807079016

> <JCHEM_PKA_STRONGEST_BASIC>
-6.339658258190636

> <JCHEM_POLAR_SURFACE_AREA>
422.26000000000005

> <JCHEM_REFRACTIVITY>
206.60060000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S)-1-[(2S)-3-[(2S)-2-carboxy-2-[({2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]ethoxy]-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-oxopropoxy]-3-hydroxy-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}-2-hydroxybenzenolate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecec082a10>
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PDB for #<Metabolite:0x00007fecec082a10>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0     -14.670  22.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.337  21.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  14.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.670  23.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  19.250   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  21.560   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  15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000  20.020   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       8.002  20.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.003  22.330   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  20.020   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336  19.250   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  19.250   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  19.250   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.337  24.640   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  22.330   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  16.940   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.003  23.870   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  14.630   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  21.560   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003  19.250   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336  19.250   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.669  21.560   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667  16.940   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  19.250   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334  17.710   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.002  20.020   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667  20.020   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0     -10.669  20.020   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       2.667  20.020   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      -4.001  17.710   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0      -8.002  16.940   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      12.003  14.630   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -13.337  26.180   0.000  0.00  0.00           O-1
HETATM   43  O   UNK     0      -5.335  12.320   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       6.668  23.870   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -10.669  24.640   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -5.335  15.400   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       4.001  22.330   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      13.337  16.940   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      13.337  20.020   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      10.669  21.560   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -9.336  22.330   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -1.334  17.710   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       4.001  17.710   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       2.667  16.940   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -0.000  16.940   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -8.002  21.560   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -2.667  21.560   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -1.334  19.250   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -6.668  19.250   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       9.336  17.710   0.000  0.00  0.00           O+0
HETATM   61  H   UNK     0      -8.002  18.480   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.000  18.480   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.001  20.790   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      12.003  16.170   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      13.337  18.480   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      10.669  18.480   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      12.003  20.790   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.336  20.790   0.000  0.00  0.00           H+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1   14                                                       
CONECT    4    2   15                                                       
CONECT    5    1   20                                                       
CONECT    6    2   21                                                       
CONECT    7   13   16                                                       
CONECT    8   13   22                                                       
CONECT    9   17   40                                                       
CONECT   10   23   41                                                       
CONECT   11   18   58                                                       
CONECT   12   19   59                                                       
CONECT   13    7    8   30                                                  
CONECT   14    3   24   31                                                  
CONECT   15    4   25   32                                                  
CONECT   16    7   26   33                                                  
CONECT   17    9   35   37   61                                             
CONECT   18   11   34   38   62                                             
CONECT   19   12   36   39   63                                             
CONECT   20    5   24   42                                                  
CONECT   21    6   25   43                                                  
CONECT   22    8   26   44                                                  
CONECT   23   10   27   60   64                                             
CONECT   24   14   20   45                                                  
CONECT   25   15   21   46                                                  
CONECT   26   16   22   47                                                  
CONECT   27   23   28   48   65                                             
CONECT   28   27   29   49   66                                             
CONECT   29   28   30   50   67                                             
CONECT   30   13   29   60   68                                             
CONECT   31   14   37   51                                                  
CONECT   32   15   39   52                                                  
CONECT   33   16   38   53                                                  
CONECT   34   18   54   55                                                  
CONECT   35   17   56   59                                                  
CONECT   36   19   57   58                                                  
CONECT   37   17   31                                                       
CONECT   38   18   33                                                       
CONECT   39   19   32                                                       
CONECT   40    9                                                            
CONECT   41   10                                                            
CONECT   42   20                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
CONECT   45   24                                                            
CONECT   46   25                                                            
CONECT   47   26                                                            
CONECT   48   27                                                            
CONECT   49   28                                                            
CONECT   50   29                                                            
CONECT   51   31                                                            
CONECT   52   32                                                            
CONECT   53   33                                                            
CONECT   54   34                                                            
CONECT   55   34                                                            
CONECT   56   35                                                            
CONECT   57   36                                                            
CONECT   58   11   36                                                       
CONECT   59   12   35                                                       
CONECT   60   23   30                                                       
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   23                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  142    0
END

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3D PDB for #<Metabolite:0x00007fecec082a10>
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SMILES for #<Metabolite:0x00007fecec082a10>
[H][C@@](CO)(N=C(O)C1=C(O)C([O-])=CC=C1)C(=O)OC[C@]([H])(N=C(O)C1=C(O)C(O)=CC=C1)C(=O)OC[C@]([H])(N=C(O)C1=C(O)C(O)=CC(=C1)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(O)=O
Download
INCHI for #<Metabolite:0x00007fecec082a10>
InChI=1S/C36H39N3O21/c40-9-17(37-31(51)14-3-1-5-20(42)24(14)45)35(56)59-12-19(39-32(52)15-4-2-6-21(43)25(15)46)36(57)58-11-18(34(54)55)38-33(53)16-7-13(8-22(44)26(16)47)30-29(50)28(49)27(48)23(10-41)60-30/h1-8,17-19,23,27-30,40-50H,9-12H2,(H,37,51)(H,38,53)(H,39,52)(H,54,55)/p-1/t17-,18-,19-,23+,27+,28-,29+,30-/m0/s1
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SynonymsNot Available
Molecular FormulaC36H38N3O21
Average Mass848.701
Monoisotopic Mass848.200328836
IUPAC Name3-{[(2S)-1-[(2S)-3-[(2S)-2-carboxy-2-[({2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]ethoxy]-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-oxopropoxy]-3-hydroxy-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}-2-hydroxybenzen-1-olate
Traditional Name3-{[(2S)-1-[(2S)-3-[(2S)-2-carboxy-2-[({2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]ethoxy]-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-oxopropoxy]-3-hydroxy-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}-2-hydroxybenzenolate
CAS Registry NumberNot Available
SMILES
[H][C@@](CO)(N=C(O)C1=C(O)C([O-])=CC=C1)C(=O)OC[C@]([H])(N=C(O)C1=C(O)C(O)=CC=C1)C(=O)OC[C@]([H])(N=C(O)C1=C(O)C(O)=CC(=C1)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(O)=O
InChI Identifier
InChI=1S/C36H39N3O21/c40-9-17(37-31(51)14-3-1-5-20(42)24(14)45)35(56)59-12-19(39-32(52)15-4-2-6-21(43)25(15)46)36(57)58-11-18(34(54)55)38-33(53)16-7-13(8-22(44)26(16)47)30-29(50)28(49)27(48)23(10-41)60-30/h1-8,17-19,23,27-30,40-50H,9-12H2,(H,37,51)(H,38,53)(H,39,52)(H,54,55)/p-1/t17-,18-,19-,23+,27+,28-,29+,30-/m0/s1
InChI KeyBVNRZRVHEIZRPP-AEZKMRPASA-M