Showing metabocard for Nicrophorusamide A (MMDBc0022468)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 12:35:13 UTC
Update Date2022-08-31 06:47:40 UTC
Metabolite IDMMDBc0022468
Metabolite Identification
Common NameNicrophorusamide A
DescriptionNicrophorusamide A belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Nicrophorusamide A is a very strong basic compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb45413ea8>


  Mrv1652305152114352D          

 63 65  0  0  1  0            999 V2000
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M  END
Download

3D MOL for #<Metabolite:0x00007fdb45413ea8>

Download
3D SDF for #<Metabolite:0x00007fdb45413ea8>

  Mrv1652305152114352D          

 63 65  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0022468

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(CC)[C@]1([H])N=C(O)[C@@]([H])(CC(C)C)N=C(O)[C@]([H])(N=C(O)[C@]([H])(CC2=CNC3=C2C=C(Cl)C=C3)N=C(O)[C@]([H])(N=C(O)[C@]([H])(CCCN)N=C1O)[C@@]([H])(O)C(O)=N)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C37H56ClN9O8/c1-7-19(6)28-36(54)42-24(9-8-12-39)32(50)47-29(30(48)31(40)49)37(55)44-26(14-20-16-41-23-11-10-21(38)15-22(20)23)34(52)45-27(18(4)5)35(53)43-25(13-17(2)3)33(51)46-28/h10-11,15-19,24-30,41,48H,7-9,12-14,39H2,1-6H3,(H2,40,49)(H,42,54)(H,43,53)(H,44,55)(H,45,52)(H,46,51)(H,47,50)/t19-,24+,25-,26+,27-,28+,29-,30-/m1/s1

> <INCHI_KEY>
CUXAULQHGRSWLF-BSCGVUNJSA-N

> <FORMULA>
C37H56ClN9O8

> <MOLECULAR_WEIGHT>
790.36

> <EXACT_MASS>
789.3940375

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
82.39130558004243

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2R,5S,8R,11R,14S,17S)-17-(3-aminopropyl)-14-[(2R)-butan-2-yl]-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-11-(2-methylpropyl)-8-(propan-2-yl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]-2-hydroxyethanimidic acid

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.9895674143133553

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.126051497267584

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.614594104519093

> <JCHEM_PKA_STRONGEST_BASIC>
10.205223511081876

> <JCHEM_POLAR_SURFACE_AREA>
301.65999999999997

> <JCHEM_REFRACTIVITY>
216.5343000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2R,5S,8R,11R,14S,17S)-17-(3-aminopropyl)-14-[(2R)-butan-2-yl]-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-8-isopropyl-11-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]-2-hydroxyethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb45413ea8>
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PDB for #<Metabolite:0x00007fdb45413ea8>
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     -12.522  -5.067   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.125 -10.606   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.571  -7.997   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.087 -12.527   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.624 -13.351   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.461  -2.778   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.016  -5.387   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.357   0.015   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.388  -1.130   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.612 -12.574   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.278 -13.344   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.833   1.479   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.588  -9.781   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.004  -9.093   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.278 -10.264   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.425 -11.804   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -11.095  -9.461   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.593 -12.207   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.986  -4.243   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.480 -10.558   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.612 -11.034   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.945 -11.034   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.945 -12.574   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.912  -2.595   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.558  -8.637   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.502  -8.773   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.069 -10.742   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.479  -4.563   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.423  -4.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.393  -3.555   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.113  -3.875   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.406  -2.915   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.034  -7.172   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.533  -9.918   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.576 -10.422   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.449  -3.419   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.947  -6.164   0.000  0.00  0.00           C+0
HETATM   38 Cl   UNK     0       5.946 -10.264   0.000  0.00  0.00          Cl+0
HETATM   39  N   UNK     0      -3.803   2.624   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0       2.144  -2.731   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0       0.480 -13.050   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      -5.942  -3.739   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      -7.052  -8.957   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      -1.978  -7.309   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      -4.039  -9.597   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      -8.003  -6.028   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      -2.930  -4.379   0.000  0.00  0.00           N+0
HETATM   48  O   UNK     0      -0.869  -2.090   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.589  -5.340   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -2.375  -1.770   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -10.540  -6.852   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -2.057 -11.382   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -7.606 -11.566   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -7.925  -1.954   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.559  -6.484   0.000  0.00  0.00           O+0
HETATM   56  H   UNK     0     -11.492  -3.923   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.881  -1.450   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      -8.082 -10.102   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.472  -7.629   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.563 -11.062   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      -9.510  -5.708   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.899  -3.235   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.083  -5.020   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2   17                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5   18                                                            
CONECT    6   19                                                            
CONECT    7    1   19                                                       
CONECT    8    9   12                                                       
CONECT    9    8   24                                                       
CONECT   10   11   21                                                       
CONECT   11   10   23                                                       
CONECT   12    8   39                                                       
CONECT   13   17   25                                                       
CONECT   14   20   26                                                       
CONECT   15   21   22                                                       
CONECT   16   20   41                                                       
CONECT   17    2    3   13                                                  
CONECT   18    4    5   27                                                  
CONECT   19    6    7   28   56                                             
CONECT   20   14   16   22                                                  
CONECT   21   10   15   38                                                  
CONECT   22   15   20   23                                                  
CONECT   23   11   22   41                                                  
CONECT   24    9   32   42   57                                             
CONECT   25   13   33   43   58                                             
CONECT   26   14   34   44   59                                             
CONECT   27   18   35   45   60                                             
CONECT   28   19   36   46   61                                             
CONECT   29   30   37   47   62                                             
CONECT   30   29   31   48   63                                             
CONECT   31   30   40   49                                                  
CONECT   32   24   47   50                                                  
CONECT   33   25   46   51                                                  
CONECT   34   26   45   52                                                  
CONECT   35   27   43   53                                                  
CONECT   36   28   42   54                                                  
CONECT   37   29   44   55                                                  
CONECT   38   21                                                            
CONECT   39   12                                                            
CONECT   40   31                                                            
CONECT   41   16   23                                                       
CONECT   42   24   36                                                       
CONECT   43   25   35                                                       
CONECT   44   26   37                                                       
CONECT   45   27   34                                                       
CONECT   46   28   33                                                       
CONECT   47   29   32                                                       
CONECT   48   30                                                            
CONECT   49   31                                                            
CONECT   50   32                                                            
CONECT   51   33                                                            
CONECT   52   34                                                            
CONECT   53   35                                                            
CONECT   54   36                                                            
CONECT   55   37                                                            
CONECT   56   19                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  130    0
END

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3D PDB for #<Metabolite:0x00007fdb45413ea8>
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SMILES for #<Metabolite:0x00007fdb45413ea8>
[H][C@@](C)(CC)[C@]1([H])N=C(O)[C@@]([H])(CC(C)C)N=C(O)[C@]([H])(N=C(O)[C@]([H])(CC2=CNC3=C2C=C(Cl)C=C3)N=C(O)[C@]([H])(N=C(O)[C@]([H])(CCCN)N=C1O)[C@@]([H])(O)C(O)=N)C(C)C
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INCHI for #<Metabolite:0x00007fdb45413ea8>
InChI=1S/C37H56ClN9O8/c1-7-19(6)28-36(54)42-24(9-8-12-39)32(50)47-29(30(48)31(40)49)37(55)44-26(14-20-16-41-23-11-10-21(38)15-22(20)23)34(52)45-27(18(4)5)35(53)43-25(13-17(2)3)33(51)46-28/h10-11,15-19,24-30,41,48H,7-9,12-14,39H2,1-6H3,(H2,40,49)(H,42,54)(H,43,53)(H,44,55)(H,45,52)(H,46,51)(H,47,50)/t19-,24+,25-,26+,27-,28+,29-,30-/m1/s1
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SynonymsNot Available
Molecular FormulaC37H56ClN9O8
Average Mass790.36
Monoisotopic Mass789.3940375
IUPAC Name(2R)-2-[(2R,5S,8R,11R,14S,17S)-17-(3-aminopropyl)-14-[(2R)-butan-2-yl]-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-11-(2-methylpropyl)-8-(propan-2-yl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]-2-hydroxyethanimidic acid
Traditional Name(2R)-2-[(2R,5S,8R,11R,14S,17S)-17-(3-aminopropyl)-14-[(2R)-butan-2-yl]-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexahydroxy-8-isopropyl-11-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]-2-hydroxyethanimidic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(CC)[C@]1([H])N=C(O)[C@@]([H])(CC(C)C)N=C(O)[C@]([H])(N=C(O)[C@]([H])(CC2=CNC3=C2C=C(Cl)C=C3)N=C(O)[C@]([H])(N=C(O)[C@]([H])(CCCN)N=C1O)[C@@]([H])(O)C(O)=N)C(C)C
InChI Identifier
InChI=1S/C37H56ClN9O8/c1-7-19(6)28-36(54)42-24(9-8-12-39)32(50)47-29(30(48)31(40)49)37(55)44-26(14-20-16-41-23-11-10-21(38)15-22(20)23)34(52)45-27(18(4)5)35(53)43-25(13-17(2)3)33(51)46-28/h10-11,15-19,24-30,41,48H,7-9,12-14,39H2,1-6H3,(H2,40,49)(H,42,54)(H,43,53)(H,44,55)(H,45,52)(H,46,51)(H,47,50)/t19-,24+,25-,26+,27-,28+,29-,30-/m1/s1
InChI KeyCUXAULQHGRSWLF-BSCGVUNJSA-N