MiMeDB: Showing metabocard for Plusbacin A3 (MMDBc0012962)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 04:21:49 UTC

Update Date

2022-08-31 06:35:20 UTC

Metabolite ID

MMDBc0012962

Metabolite Identification

Common Name

Plusbacin A3

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152106212D          

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M  END


  Mrv1652305152106212D          

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  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 19 13  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 24  1  1  0  0  0  0
 24  2  1  0  0  0  0
 24 14  1  0  0  0  0
 25  3  1  0  0  0  0
 26  4  1  0  0  0  0
 27 15  1  0  0  0  0
 27 22  1  0  0  0  0
 28 16  1  0  0  0  0
 29 23  1  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32 22  1  0  0  0  0
 33 26  1  0  0  0  0
 36 30  1  0  0  0  0
 37 31  1  0  0  0  0
 38 34  1  0  0  0  0
 39 35  1  0  0  0  0
 40 28  1  0  0  0  0
 41 33  1  0  0  0  0
 42 34  1  0  0  0  0
 43 36  1  0  0  0  0
 44 37  1  0  0  0  0
 45 25  1  0  0  0  0
 46 29  1  0  0  0  0
 47 38  1  0  0  0  0
 48 39  1  0  0  0  0
 49 35  1  0  0  0  0
 51 50  2  0  0  0  0
 52 50  1  0  0  0  0
 53 19  1  0  0  0  0
 53 50  1  0  0  0  0
 54 25  1  4  0  0  0
 54 41  2  0  0  0  0
 55 28  1  4  0  0  0
 55 43  2  0  0  0  0
 56 29  1  4  0  0  0
 56 42  2  0  0  0  0
 57 32  2  0  0  0  0
 57 33  1  4  0  0  0
 58 34  1  4  0  0  0
 58 40  2  0  0  0  0
 59 35  1  4  0  0  0
 59 44  2  0  0  0  0
 60 20  1  0  0  0  0
 60 36  1  0  0  0  0
 60 45  1  0  0  0  0
 61 21  1  0  0  0  0
 61 37  1  0  0  0  0
 61 46  1  0  0  0  0
 62 23  1  0  0  0  0
 63 26  1  0  0  0  0
 64 30  1  0  0  0  0
 65 31  1  0  0  0  0
 66 32  1  0  0  0  0
 67 38  1  0  0  0  0
 68 39  1  0  0  0  0
 69 40  1  0  0  0  0
 70 41  1  0  0  0  0
 71 42  1  0  0  0  0
 72 43  1  0  0  0  0
 73 44  1  0  0  0  0
 74 45  2  0  0  0  0
 75 46  2  0  0  0  0
 76 47  2  0  0  0  0
 77 47  1  0  0  0  0
 78 48  2  0  0  0  0
 79 48  1  0  0  0  0
 80 49  2  0  0  0  0
 81 27  1  0  0  0  0
 81 49  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0012962

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)CCCCCCCCCCC1CC(O)=NC(C(C)O)C(O)=NC(C)C(=O)N2CCC(O)C2C(O)=NC(CCCNC(N)=N)C(O)=NC(C(O)C(O)=O)C(O)=NC(CO)C(=O)N2CCC(O)C2C(O)=NC(C(O)C(O)=O)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C50H83N11O20/c1-24(2)14-11-9-7-5-6-8-10-12-15-27-22-32(66)57-33(26(4)63)41(70)54-25(3)45(74)60-20-17-30(64)36(60)43(72)55-28(16-13-19-53-50(51)52)40(69)58-34(38(67)47(76)77)42(71)56-29(23-62)46(75)61-21-18-31(65)37(61)44(73)59-35(49(80)81-27)39(68)48(78)79/h24-31,33-39,62-65,67-68H,5-23H2,1-4H3,(H,54,70)(H,55,72)(H,56,71)(H,57,66)(H,58,69)(H,59,73)(H,76,77)(H,78,79)(H4,51,52,53)

> <INCHI_KEY>
HFPVTZNYHFSJMC-UHFFFAOYSA-N

> <FORMULA>
C50H83N11O20

> <MOLECULAR_WEIGHT>
1158.271

> <EXACT_MASS>
1157.581584117

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
164

> <JCHEM_AVERAGE_POLARIZABILITY>
118.84250131788328

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[9-(3-carbamimidamidopropyl)-28-[carboxy(hydroxy)methyl]-5,8,11,13,20,23,30,32-octahydroxy-21-(1-hydroxyethyl)-3-(hydroxymethyl)-18-methyl-25-(11-methyldodecyl)-2,17,27-trioxo-26-oxa-1,4,7,10,16,19,22,29-octaazatricyclo[29.3.0.0^{12,16}]tetratriaconta-4,7,10,19,22,29-hexaen-6-yl]-2-hydroxyacetic acid

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-2.926058399583654

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.741952704159064

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3272626252943147

> <JCHEM_PKA_STRONGEST_BASIC>
11.847425852197214

> <JCHEM_POLAR_SURFACE_AREA>
520.34

> <JCHEM_REFRACTIVITY>
290.2570999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[9-(3-carbamimidamidopropyl)-28-[carboxy(hydroxy)methyl]-5,8,11,13,20,23,30,32-octahydroxy-21-(1-hydroxyethyl)-3-(hydroxymethyl)-18-methyl-25-(11-methyldodecyl)-2,17,27-trioxo-26-oxa-1,4,7,10,16,19,22,29-octaazatricyclo[29.3.0.0^{12,16}]tetratriaconta-4,7,10,19,22,29-hexaen-6-yl](hydroxy)acetic 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      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.370  -8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.854   6.287   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.465  -9.716   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.322   6.126   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.465  -7.224   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.480   4.880   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      -5.335  -4.620   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      -4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      -2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0       4.001 -10.010   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0       6.668  -6.930   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      10.669   1.540   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      -0.000  -9.240   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0       8.002   4.620   0.000  0.00  0.00           N+0
HETATM   62  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -1.941  -5.759   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      11.987   4.560   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       5.961 -10.647   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       2.865  -6.769   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       3.294   2.947   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   14                                                       
CONECT   12   10   15                                                       
CONECT   13   16   19                                                       
CONECT   14   11   24                                                       
CONECT   15   12   27                                                       
CONECT   16   13   28                                                       
CONECT   17   20   30                                                       
CONECT   18   21   31                                                       
CONECT   19   13   53                                                       
CONECT   20   17   60                                                       
CONECT   21   18   61                                                       
CONECT   22   27   32                                                       
CONECT   23   29   62                                                       
CONECT   24    1    2   14                                                  
CONECT   25    3   45   54                                                  
CONECT   26    4   33   63                                                  
CONECT   27   15   22   81                                                  
CONECT   28   16   40   55                                                  
CONECT   29   23   46   56                                                  
CONECT   30   17   36   64                                                  
CONECT   31   18   37   65                                                  
CONECT   32   22   57   66                                                  
CONECT   33   26   41   57                                                  
CONECT   34   38   42   58                                                  
CONECT   35   39   49   59                                                  
CONECT   36   30   43   60                                                  
CONECT   37   31   44   61                                                  
CONECT   38   34   47   67                                                  
CONECT   39   35   48   68                                                  
CONECT   40   28   58   69                                                  
CONECT   41   33   54   70                                                  
CONECT   42   34   56   71                                                  
CONECT   43   36   55   72                                                  
CONECT   44   37   59   73                                                  
CONECT   45   25   60   74                                                  
CONECT   46   29   61   75                                                  
CONECT   47   38   76   77                                                  
CONECT   48   39   78   79                                                  
CONECT   49   35   80   81                                                  
CONECT   50   51   52   53                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   19   50                                                       
CONECT   54   25   41                                                       
CONECT   55   28   43                                                       
CONECT   56   29   42                                                       
CONECT   57   32   33                                                       
CONECT   58   34   40                                                       
CONECT   59   35   44                                                       
CONECT   60   20   36   45                                                  
CONECT   61   21   37   46                                                  
CONECT   62   23                                                            
CONECT   63   26                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
CONECT   66   32                                                            
CONECT   67   38                                                            
CONECT   68   39                                                            
CONECT   69   40                                                            
CONECT   70   41                                                            
CONECT   71   42                                                            
CONECT   72   43                                                            
CONECT   73   44                                                            
CONECT   74   45                                                            
CONECT   75   46                                                            
CONECT   76   47                                                            
CONECT   77   47                                                            
CONECT   78   48                                                            
CONECT   79   48                                                            
CONECT   80   49                                                            
CONECT   81   27   49                                                       
MASTER        0    0    0    0    0    0    0    0   81    0  166    0
END

Synonyms

Not Available

Molecular Formula

C₅₀H₈₃N₁₁O₂₀

Average Mass

1158.271

Monoisotopic Mass

1157.581584117

IUPAC Name

2-[9-(3-carbamimidamidopropyl)-28-[carboxy(hydroxy)methyl]-5,8,11,13,20,23,30,32-octahydroxy-21-(1-hydroxyethyl)-3-(hydroxymethyl)-18-methyl-25-(11-methyldodecyl)-2,17,27-trioxo-26-oxa-1,4,7,10,16,19,22,29-octaazatricyclo[29.3.0.0^{12,16}]tetratriaconta-4,7,10,19,22,29-hexaen-6-yl]-2-hydroxyacetic acid

Traditional Name

[9-(3-carbamimidamidopropyl)-28-[carboxy(hydroxy)methyl]-5,8,11,13,20,23,30,32-octahydroxy-21-(1-hydroxyethyl)-3-(hydroxymethyl)-18-methyl-25-(11-methyldodecyl)-2,17,27-trioxo-26-oxa-1,4,7,10,16,19,22,29-octaazatricyclo[29.3.0.0^{12,16}]tetratriaconta-4,7,10,19,22,29-hexaen-6-yl](hydroxy)acetic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCC1CC(O)=NC(C(C)O)C(O)=NC(C)C(=O)N2CCC(O)C2C(O)=NC(CCCNC(N)=N)C(O)=NC(C(O)C(O)=O)C(O)=NC(CO)C(=O)N2CCC(O)C2C(O)=NC(C(O)C(O)=O)C(=O)O1

InChI Identifier

InChI=1S/C50H83N11O20/c1-24(2)14-11-9-7-5-6-8-10-12-15-27-22-32(66)57-33(26(4)63)41(70)54-25(3)45(74)60-20-17-30(64)36(60)43(72)55-28(16-13-19-53-50(51)52)40(69)58-34(38(67)47(76)77)42(71)56-29(23-62)46(75)61-21-18-31(65)37(61)44(73)59-35(49(80)81-27)39(68)48(78)79/h24-31,33-39,62-65,67-68H,5-23H2,1-4H3,(H,54,70)(H,55,72)(H,56,71)(H,57,66)(H,58,69)(H,59,73)(H,76,77)(H,78,79)(H4,51,52,53)

InChI Key

HFPVTZNYHFSJMC-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.2 g/L	ALOGPS
logP	0.33	ALOGPS
logP	-2.9	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.33	ChemAxon
pKa (Strongest Basic)	11.85	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	520.34 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	290.26 m³·mol⁻¹	ChemAxon
Polarizability	118.84 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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	Human feces; Human	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

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 Plusbacin A3 (MMDBc0012962)

MOL for #<Metabolite:0x00007f4704527630>

3D MOL for #<Metabolite:0x00007f4704527630>

3D SDF for #<Metabolite:0x00007f4704527630>

3D-SDF for #<Metabolite:0x00007f4704527630>

PDB for #<Metabolite:0x00007f4704527630>

3D PDB for #<Metabolite:0x00007f4704527630>

SMILES for #<Metabolite:0x00007f4704527630>

INCHI for #<Metabolite:0x00007f4704527630>

Structure for #<Metabolite:0x00007f4704527630>

3D Structure for #<Metabolite:0x00007f4704527630>