Showing metabocard for Tribenglthin A (MMDBc0022856)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 12:55:44 UTC
Update Date2022-08-31 06:47:53 UTC
Metabolite IDMMDBc0022856
Metabolite Identification
Common NameTribenglthin A
DescriptionTribenglthin A belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Tribenglthin A is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecac6d6190>


  Mrv1652305152114552D          

 68 70  0  0  1  0            999 V2000
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M  END
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3D MOL for #<Metabolite:0x00007fecac6d6190>

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3D SDF for #<Metabolite:0x00007fecac6d6190>

  Mrv1652305152114552D          

 68 70  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0022856

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H42N6O18/c1-4-22(43-26(49)14-40-34(55)19-8-5-11-23(46)31(19)52)38(60)62-18(3)30(45-28(51)16-42-36(57)21-10-7-13-25(48)33(21)54)39(61)63-17(2)29(37(58)59)44-27(50)15-41-35(56)20-9-6-12-24(47)32(20)53/h4-13,17-18,29-30,46-48,52-54H,14-16H2,1-3H3,(H,40,55)(H,41,56)(H,42,57)(H,43,49)(H,44,50)(H,45,51)(H,58,59)/b22-4-/t17-,18-,29+,30+/m1/s1

> <INCHI_KEY>
PVVZJVCYKGHEJK-ADHBOQDSSA-N

> <FORMULA>
C39H42N6O18

> <MOLECULAR_WEIGHT>
882.789

> <EXACT_MASS>
882.255558536

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
83.63287349919348

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-{[(2S,3R)-2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-{[(2Z)-2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]but-2-enoyl]oxy}butanoyl]oxy}butanoic acid

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
5.657373001333332

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.1755541364628286

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7018190244345113

> <JCHEM_PKA_STRONGEST_BASIC>
-6.524126052932801

> <JCHEM_POLAR_SURFACE_AREA>
406.82000000000005

> <JCHEM_REFRACTIVITY>
216.2940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-{[(2S,3R)-2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-{[(2Z)-2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]but-2-enoyl]oxy}butanoyl]oxy}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fecac6d6190>
Download
PDB for #<Metabolite:0x00007fecac6d6190>
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      23.470  -1.759   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.222  -8.807   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.401  -7.526   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.360  -2.827   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.498  -2.400   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.756  -6.885   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.511   4.647   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.388  -3.468   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.235  -7.312   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.401   3.580   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.977  -2.827   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.386  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.990   4.220   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.059  -6.671   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.674  -8.593   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.921  -1.546   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.853  -7.312   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.031  -6.031   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.758  -4.963   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.345  -6.244   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.771   2.085   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.730  -4.322   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.347  -4.322   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.496  -4.322   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.360   2.725   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.580  -6.244   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.784  -7.526   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.291  -3.041   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.373  -6.885   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.552  -5.604   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      31.238  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.975  -4.749   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.251   1.657   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      28.648  -6.031   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.825  -6.671   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.661   1.017   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.620  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.442  -6.671   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      27.169  -5.604   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0       7.194  -8.166   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      19.031  -0.478   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      24.210  -4.749   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      11.263  -7.953   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      17.182  -4.109   0.000  0.00  0.00           N+0
HETATM   46  O   UNK     0      33.827  -4.749   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       3.126  -2.827   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      23.840   2.298   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      23.470  -7.312   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       9.414  -6.031   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      19.771  -3.468   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      31.608  -6.885   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       6.085  -3.682   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      21.620   0.163   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      29.018  -7.526   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       7.934  -5.604   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      17.182   1.444   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      13.113  -4.322   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      10.524  -4.963   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      21.990  -6.885   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      16.812  -8.166   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      20.141  -4.963   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      14.962  -6.244   0.000  0.00  0.00           O+0
HETATM   64  H   UNK     0      20.881  -2.400   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      12.743  -8.380   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      17.921  -7.098   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      13.483  -5.817   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      16.072  -5.176   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4    1   22   64                                                  
CONECT    5    8   11                                                       
CONECT    6    9   12                                                       
CONECT    7   10   13                                                       
CONECT    8    5   19                                                       
CONECT    9    6   20                                                       
CONECT   10    7   21                                                       
CONECT   11    5   23                                                       
CONECT   12    6   24                                                       
CONECT   13    7   25                                                       
CONECT   14   26   40                                                       
CONECT   15   27   41                                                       
CONECT   16   28   42                                                       
CONECT   17    2   29   63   65                                             
CONECT   18    3   30   62   66                                             
CONECT   19    8   31   34                                                  
CONECT   20    9   32   35                                                  
CONECT   21   10   33   36                                                  
CONECT   22    4   38   43                                                  
CONECT   23   11   31   46                                                  
CONECT   24   12   32   47                                                  
CONECT   25   13   33   48                                                  
CONECT   26   14   43   49                                                  
CONECT   27   15   44   50                                                  
CONECT   28   16   45   51                                                  
CONECT   29   17   37   44   67                                             
CONECT   30   18   39   45   68                                             
CONECT   31   19   23   52                                                  
CONECT   32   20   24   53                                                  
CONECT   33   21   25   54                                                  
CONECT   34   19   40   55                                                  
CONECT   35   20   41   56                                                  
CONECT   36   21   42   57                                                  
CONECT   37   29   58   59                                                  
CONECT   38   22   60   62                                                  
CONECT   39   30   61   63                                                  
CONECT   40   14   34                                                       
CONECT   41   15   35                                                       
CONECT   42   16   36                                                       
CONECT   43   22   26                                                       
CONECT   44   27   29                                                       
CONECT   45   28   30                                                       
CONECT   46   23                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
CONECT   49   26                                                            
CONECT   50   27                                                            
CONECT   51   28                                                            
CONECT   52   31                                                            
CONECT   53   32                                                            
CONECT   54   33                                                            
CONECT   55   34                                                            
CONECT   56   35                                                            
CONECT   57   36                                                            
CONECT   58   37                                                            
CONECT   59   37                                                            
CONECT   60   38                                                            
CONECT   61   39                                                            
CONECT   62   18   38                                                       
CONECT   63   17   39                                                       
CONECT   64    4                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  140    0
END

Download
3D PDB for #<Metabolite:0x00007fecac6d6190>
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SMILES for #<Metabolite:0x00007fecac6d6190>
[H]\C(C)=C(\N=C(O)CN=C(O)C1=C(O)C(O)=CC=C1)C(=O)O[C@]([H])(C)[C@]([H])(N=C(O)CN=C(O)C1=C(O)C(O)=CC=C1)C(=O)O[C@]([H])(C)[C@]([H])(N=C(O)CN=C(O)C1=C(O)C(O)=CC=C1)C(O)=O
Download
INCHI for #<Metabolite:0x00007fecac6d6190>
InChI=1S/C39H42N6O18/c1-4-22(43-26(49)14-40-34(55)19-8-5-11-23(46)31(19)52)38(60)62-18(3)30(45-28(51)16-42-36(57)21-10-7-13-25(48)33(21)54)39(61)63-17(2)29(37(58)59)44-27(50)15-41-35(56)20-9-6-12-24(47)32(20)53/h4-13,17-18,29-30,46-48,52-54H,14-16H2,1-3H3,(H,40,55)(H,41,56)(H,42,57)(H,43,49)(H,44,50)(H,45,51)(H,58,59)/b22-4-/t17-,18-,29+,30+/m1/s1
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SynonymsNot Available
Molecular FormulaC39H42N6O18
Average Mass882.789
Monoisotopic Mass882.255558536
IUPAC Name(2S,3R)-2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-{[(2S,3R)-2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-{[(2Z)-2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]but-2-enoyl]oxy}butanoyl]oxy}butanoic acid
Traditional Name(2S,3R)-2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-{[(2S,3R)-2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-{[(2Z)-2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]but-2-enoyl]oxy}butanoyl]oxy}butanoic acid
CAS Registry NumberNot Available
SMILES
[H]\C(C)=C(\N=C(O)CN=C(O)C1=C(O)C(O)=CC=C1)C(=O)O[C@]([H])(C)[C@]([H])(N=C(O)CN=C(O)C1=C(O)C(O)=CC=C1)C(=O)O[C@]([H])(C)[C@]([H])(N=C(O)CN=C(O)C1=C(O)C(O)=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C39H42N6O18/c1-4-22(43-26(49)14-40-34(55)19-8-5-11-23(46)31(19)52)38(60)62-18(3)30(45-28(51)16-42-36(57)21-10-7-13-25(48)33(21)54)39(61)63-17(2)29(37(58)59)44-27(50)15-41-35(56)20-9-6-12-24(47)32(20)53/h4-13,17-18,29-30,46-48,52-54H,14-16H2,1-3H3,(H,40,55)(H,41,56)(H,42,57)(H,43,49)(H,44,50)(H,45,51)(H,58,59)/b22-4-/t17-,18-,29+,30+/m1/s1
InChI KeyPVVZJVCYKGHEJK-ADHBOQDSSA-N