Showing metabocard for Allobeauvericin B (MMDBc0001236)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 19:32:46 UTC
Update Date2022-08-31 06:17:49 UTC
Metabolite IDMMDBc0001236
Metabolite Identification
Common NameAllobeauvericin B
DescriptionAllobeauvericin B belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review a significant number of articles have been published on Allobeauvericin B.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb155527b8>


  Mrv1652305142121322D          

 67 70  0  0  1  0            999 V2000
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M  END
Download

3D MOL for #<Metabolite:0x00007fdb155527b8>

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3D SDF for #<Metabolite:0x00007fdb155527b8>

  Mrv1652305142121322D          

 67 70  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0001236

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(CC)[C@@]1([H])OC(=O)[C@]([H])(CC2=CC=CC=C2)N(C)C(=O)[C@]([H])(OC(=O)[C@]([H])(CC2=CC=CC=C2)N(C)C(=O)[C@]([H])(OC(=O)[C@]([H])(CC2=CC=CC=C2)N(C)C1=O)[C@]([H])(C)CC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C47H61N3O9/c1-10-31(5)40-43(52)49(8)36(27-33-21-15-12-16-22-33)45(54)57-39(30(3)4)42(51)48(7)37(28-34-23-17-13-18-24-34)46(55)58-41(32(6)11-2)44(53)50(9)38(47(56)59-40)29-35-25-19-14-20-26-35/h12-26,30-32,36-41H,10-11,27-29H2,1-9H3/t31-,32-,36+,37+,38+,39-,40-,41-/m1/s1

> <INCHI_KEY>
PVURPIBDNQIDSO-SFWGZFQISA-N

> <FORMULA>
C47H61N3O9

> <MOLECULAR_WEIGHT>
812.017

> <EXACT_MASS>
811.440780556

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
87.04268054167372

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12-bis[(2R)-butan-2-yl]-4,10,16-trimethyl-18-(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

> <ALOGPS_LOGP>
5.97

> <JCHEM_LOGP>
8.159998122

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.21497722774587

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.73546500499077

> <JCHEM_PKA_STRONGEST_BASIC>
-5.778975015319441

> <JCHEM_POLAR_SURFACE_AREA>
139.82999999999998

> <JCHEM_REFRACTIVITY>
222.67090000000022

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12-bis[(2R)-butan-2-yl]-18-isopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb155527b8>
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PDB for #<Metabolite:0x00007fdb155527b8>
HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0      10.367  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.969  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.699   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.032   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.367   7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.302  12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.365   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.033   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.699   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.034  10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.636  10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.700  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.637   7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.034  14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.034  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.366  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.637   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.303   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.700  15.400   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.034  13.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.366   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.303   5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.969   7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.366  14.630   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.700  12.320   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.700   3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.636   5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.033  12.320   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.365   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.034   8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.302  10.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.700   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.969   6.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.366  13.090   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.366   3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.302   6.160   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.033  10.780   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.365   3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.700   7.700   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.032  10.010   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.032   3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.700   6.160   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.365  10.780   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.033   3.080   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.302   7.700   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.366  10.010   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0       1.032   5.390   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0       6.366   5.390   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0       3.699  10.010   0.000  0.00  0.00           N+0
HETATM   51  O   UNK     0      -0.302   3.080   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.034   5.390   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       2.365  12.320   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       5.033   1.540   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -1.636   8.470   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       7.700  10.780   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       3.699   3.850   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       1.032   8.470   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       6.366   8.470   0.000  0.00  0.00           O+0
HETATM   60  H   UNK     0      10.367   9.240   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.636  11.550   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.366   2.310   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.302   4.620   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.699  11.550   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.699   2.310   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.700   9.240   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.302   9.240   0.000  0.00  0.00           H+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   30                                                            
CONECT    4   30                                                            
CONECT    5   31                                                            
CONECT    6   32                                                            
CONECT    7   48                                                            
CONECT    8   49                                                            
CONECT    9   50                                                            
CONECT   10    1   31                                                       
CONECT   11    2   32                                                       
CONECT   12   15   16                                                       
CONECT   13   17   18                                                       
CONECT   14   19   20                                                       
CONECT   15   12   21                                                       
CONECT   16   12   22                                                       
CONECT   17   13   23                                                       
CONECT   18   13   24                                                       
CONECT   19   14   25                                                       
CONECT   20   14   26                                                       
CONECT   21   15   33                                                       
CONECT   22   16   33                                                       
CONECT   23   17   34                                                       
CONECT   24   18   34                                                       
CONECT   25   19   35                                                       
CONECT   26   20   35                                                       
CONECT   27   33   36                                                       
CONECT   28   34   37                                                       
CONECT   29   35   38                                                       
CONECT   30    3    4   39                                                  
CONECT   31    5   10   40   60                                             
CONECT   32    6   11   41   61                                             
CONECT   33   21   22   27                                                  
CONECT   34   23   24   28                                                  
CONECT   35   25   26   29                                                  
CONECT   36   27   45   49   62                                             
CONECT   37   28   46   48   63                                             
CONECT   38   29   47   50   64                                             
CONECT   39   30   42   57   65                                             
CONECT   40   31   43   59   66                                             
CONECT   41   32   44   58   67                                             
CONECT   42   39   48   51                                                  
CONECT   43   40   49   52                                                  
CONECT   44   41   50   53                                                  
CONECT   45   36   54   57                                                  
CONECT   46   37   55   58                                                  
CONECT   47   38   56   59                                                  
CONECT   48    7   37   42                                                  
CONECT   49    8   36   43                                                  
CONECT   50    9   38   44                                                  
CONECT   51   42                                                            
CONECT   52   43                                                            
CONECT   53   44                                                            
CONECT   54   45                                                            
CONECT   55   46                                                            
CONECT   56   47                                                            
CONECT   57   39   45                                                       
CONECT   58   41   46                                                       
CONECT   59   40   47                                                       
CONECT   60   31                                                            
CONECT   61   32                                                            
CONECT   62   36                                                            
CONECT   63   37                                                            
CONECT   64   38                                                            
CONECT   65   39                                                            
CONECT   66   40                                                            
CONECT   67   41                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  140    0
END

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3D PDB for #<Metabolite:0x00007fdb155527b8>
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SMILES for #<Metabolite:0x00007fdb155527b8>
[H][C@@](C)(CC)[C@@]1([H])OC(=O)[C@]([H])(CC2=CC=CC=C2)N(C)C(=O)[C@]([H])(OC(=O)[C@]([H])(CC2=CC=CC=C2)N(C)C(=O)[C@]([H])(OC(=O)[C@]([H])(CC2=CC=CC=C2)N(C)C1=O)[C@]([H])(C)CC)C(C)C
Download
INCHI for #<Metabolite:0x00007fdb155527b8>
InChI=1S/C47H61N3O9/c1-10-31(5)40-43(52)49(8)36(27-33-21-15-12-16-22-33)45(54)57-39(30(3)4)42(51)48(7)37(28-34-23-17-13-18-24-34)46(55)58-41(32(6)11-2)44(53)50(9)38(47(56)59-40)29-35-25-19-14-20-26-35/h12-26,30-32,36-41H,10-11,27-29H2,1-9H3/t31-,32-,36+,37+,38+,39-,40-,41-/m1/s1
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SynonymsNot Available
Molecular FormulaC47H61N3O9
Average Mass812.017
Monoisotopic Mass811.440780556
IUPAC Name(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12-bis[(2R)-butan-2-yl]-4,10,16-trimethyl-18-(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
Traditional Name(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12-bis[(2R)-butan-2-yl]-18-isopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(CC)[C@@]1([H])OC(=O)[C@]([H])(CC2=CC=CC=C2)N(C)C(=O)[C@]([H])(OC(=O)[C@]([H])(CC2=CC=CC=C2)N(C)C(=O)[C@]([H])(OC(=O)[C@]([H])(CC2=CC=CC=C2)N(C)C1=O)[C@]([H])(C)CC)C(C)C
InChI Identifier
InChI=1S/C47H61N3O9/c1-10-31(5)40-43(52)49(8)36(27-33-21-15-12-16-22-33)45(54)57-39(30(3)4)42(51)48(7)37(28-34-23-17-13-18-24-34)46(55)58-41(32(6)11-2)44(53)50(9)38(47(56)59-40)29-35-25-19-14-20-26-35/h12-26,30-32,36-41H,10-11,27-29H2,1-9H3/t31-,32-,36+,37+,38+,39-,40-,41-/m1/s1
InChI KeyPVURPIBDNQIDSO-SFWGZFQISA-N