NP-MRD: Showing NP-Card for Micropeptin 982 (L-allo-Thr) (NP0350757)

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Record Information

Version

2.0

Created at

2025-02-25 22:39:14 UTC

Updated at

2025-08-05 03:35:09 UTC

NP-MRD ID

NP0350757

Natural Product DOI

https://doi.org/10.57994/3741

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Micropeptin 982 (L-allo-Thr)

Description

Based on a literature review very few articles have been published on Micropeptin 982 (L-allo-Thr).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252322462D          

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M  END


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 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  2  0  0  0  0
 55 61  1  0  0  0  0
 10 62  2  0  0  0  0
  9 63  1  0  0  0  0
 63 33  1  0  0  0  0
 63 64  1  1  0  0  0
  7 65  2  0  0  0  0
  6 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  2  0  0  0  0
  4 71  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0350757

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)N2[C@H](O)CC[C@H](NC(=O)[C@H](CC3=CC=C(O)C=C3)NC1=O)C2=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C51H66N8O12/c1-6-13-41(62)53-35(22-24-40(52)61)45(64)57-44-30(4)71-51(70)43(29(2)3)56-47(66)38(27-31-14-9-7-10-15-31)58(5)50(69)39(28-32-16-11-8-12-17-32)59-42(63)25-23-36(49(59)68)54-46(65)37(55-48(44)67)26-33-18-20-34(60)21-19-33/h7-12,14-21,29-30,35-39,42-44,60,63H,6,13,22-28H2,1-5H3,(H2,52,61)(H,53,62)(H,54,65)(H,55,67)(H,56,66)(H,57,64)/t30-,35-,36-,37?,38-,39-,42+,43-,44?/m0/s1

> <INCHI_KEY>
XYAHJEWCNPOBTM-GGFYKJNTSA-N

> <FORMULA>
C51H66N8O12

> <MOLECULAR_WEIGHT>
983.133

> <EXACT_MASS>
982.480019597

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
102.8315089820609

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-butanamido-N-[(2S,5S,8S,11S,12S,15S,18S,21R)-2,5-dibenzyl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]pentanediamide

> <JCHEM_LOGP>
1.4964939186666664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.466844935840983

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.498129886493121

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4623781133424587

> <JCHEM_POLAR_SURFACE_AREA>
295.9699999999999

> <JCHEM_REFRACTIVITY>
256.59590000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-butanamido-N-[(2S,5S,8S,11S,12S,15S,18S,21R)-2,5-dibenzyl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]pentanediamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      -6.665  -2.738   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.153  -3.029   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.649  -4.484   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.137  -4.775   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -2.633  -6.230   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.120  -6.521   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.616  -7.977   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -1.624  -9.141   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.120 -10.596   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.079  -9.630   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.368 -10.471   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.966 -11.958   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.662 -13.493   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.820 -14.783   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.516 -16.156   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.674 -17.446   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.370 -18.820   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       0.528 -20.109   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.224 -21.483   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.382 -22.773   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.078 -24.146   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.236 -25.436   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.302 -25.352   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.998 -23.978   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.156 -22.688   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.010 -20.025   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -1.706 -18.651   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -3.243 -18.567   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.939 -17.193   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      -3.097 -15.903   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      -3.793 -14.530   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.951 -13.240   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.647 -11.866   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.414 -13.324   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.331 -14.445   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.027 -13.072   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.173 -15.735   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.477 -17.109   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.085 -19.856   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.623 -19.772   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.465 -21.062   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.003 -20.977   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.698 -19.603   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.856 -18.314   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.319 -18.398   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.864 -17.362   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.852 -21.315   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.907 -18.904   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.603 -20.278   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.749 -17.615   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.053 -16.241   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -0.521 -16.474   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       3.197 -13.611   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       2.501 -11.834   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.161 -10.443   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.286  -9.175   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.947  -7.784   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.482  -7.660   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       5.142  -6.269   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       5.356  -8.927   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.696 -10.319   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       0.481  -8.143   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -2.805 -10.577   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -3.531  -9.218   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       0.912  -7.786   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -0.112  -5.357   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       1.400  -5.648   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       2.408  -4.484   0.000  0.00  0.00           C+0
HETATM   69  N   UNK     0       1.904  -3.029   0.000  0.00  0.00           N+0
HETATM   70  O   UNK     0       3.921  -4.775   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -2.128  -3.611   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   71                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   66                                                  
CONECT    7    6    8   65                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   63                                                  
CONECT   10    9   11   62                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   54                                                  
CONECT   13   12   14   53                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   51                                                  
CONECT   16   15   17   52                                                  
CONECT   17   16   18   48                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   18   27   47                                                  
CONECT   27   26   28   46                                                  
CONECT   28   27   29   39                                                  
CONECT   29   28   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   63                                                       
CONECT   34   32                                                            
CONECT   35   31   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   29                                                            
CONECT   39   28   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
CONECT   46   27                                                            
CONECT   47   26                                                            
CONECT   48   17   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   15                                                       
CONECT   52   16                                                            
CONECT   53   13                                                            
CONECT   54   12   55                                                       
CONECT   55   54   56   61                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   55                                                       
CONECT   62   10                                                            
CONECT   63    9   33   64                                                  
CONECT   64   63                                                            
CONECT   65    7                                                            
CONECT   66    6   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71    4                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  150    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₁H₆₆N₈O₁₂

Average Mass

983.1330 Da

Monoisotopic Mass

982.48002 Da

IUPAC Name

(2S)-2-butanamido-N-[(2S,5S,8S,11S,12S,15S,18S,21R)-2,5-dibenzyl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]pentanediamide

Traditional Name

(2S)-2-butanamido-N-[(2S,5S,8S,11S,12S,15S,18S,21R)-2,5-dibenzyl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]pentanediamide

CAS Registry Number

Not Available

SMILES

CCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)N2[C@H](O)CC[C@H](NC(=O)[C@H](CC3=CC=C(O)C=C3)NC1=O)C2=O)C(C)C

InChI Identifier

InChI=1S/C51H66N8O12/c1-6-13-41(62)53-35(22-24-40(52)61)45(64)57-44-30(4)71-51(70)43(29(2)3)56-47(66)38(27-31-14-9-7-10-15-31)58(5)50(69)39(28-32-16-11-8-12-17-32)59-42(63)25-23-36(49(59)68)54-46(65)37(55-48(44)67)26-33-18-20-34(60)21-19-33/h7-12,14-21,29-30,35-39,42-44,60,63H,6,13,22-28H2,1-5H3,(H2,52,61)(H,53,62)(H,54,65)(H,55,67)(H,56,66)(H,57,64)/t30-,35-,36-,37?,38-,39-,42+,43-,44?/m0/s1

InChI Key

XYAHJEWCNPOBTM-GGFYKJNTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
MLEV NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	mbertin@uri.edu	Case Western Reserve University	Matt Bertin	2025-02-25	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	mbertin@uri.edu	Case Western Reserve University	Matt Bertin	2025-02-25	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	mbertin@uri.edu	Case Western Reserve University	Matt Bertin	2025-02-25	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	mbertin@uri.edu	Case Western Reserve University	Matt Bertin	2025-02-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	mbertin@uri.edu	Case Western Reserve University	Matt Bertin	2025-02-25	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	mbertin@uri.edu	Case Western Reserve University	Matt Bertin	2025-02-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	mbertin@uri.edu	Case Western Reserve University	Matt Bertin	2025-02-25	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Moorena sp.		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.5	ChemAxon
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	295.97 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	256.6 m³·mol⁻¹	ChemAxon
Polarizability	102.83 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Micropeptin 982 (L-allo-Thr) (NP0350757)

MOL for NP0350757 (Micropeptin 982 (L-allo-Thr))

3D MOL for NP0350757 (Micropeptin 982 (L-allo-Thr))

3D SDF for NP0350757 (Micropeptin 982 (L-allo-Thr))

3D-SDF for NP0350757 (Micropeptin 982 (L-allo-Thr))

PDB for NP0350757 (Micropeptin 982 (L-allo-Thr))

3D PDB for NP0350757 (Micropeptin 982 (L-allo-Thr))

SMILES for NP0350757 (Micropeptin 982 (L-allo-Thr))

INCHI for NP0350757 (Micropeptin 982 (L-allo-Thr))

Structure for NP0350757 (Micropeptin 982 (L-allo-Thr))

3D Structure for NP0350757 (Micropeptin 982 (L-allo-Thr))