NP-MRD: Showing NP-Card for drymariamide I (NP0332783)

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Record Information

Version

2.0

Created at

2024-04-20 01:12:14 UTC

Updated at

2024-09-03 04:20:17 UTC

NP-MRD ID

NP0332783

Natural Product DOI

https://doi.org/10.57994/2054

Secondary Accession Numbers

None

Natural Product Identification

Common Name

drymariamide I

Description

Drymariamide I belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on drymariamide I.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01022303492D          

 69 75  0  0  1  0            999 V2000
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    3.2220   -1.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9958   -4.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431   -3.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 51 69  2  0  0  0  0
M  END


  Mrv2104 01022303492D          

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M  END
> <DATABASE_ID>
NP0332783

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(O)C=C2)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C51H64N8O10/c1-30(2)26-37-45(63)55-39(29-34-17-21-36(61)22-18-34)50(68)58-24-9-14-43(58)47(65)54-38(27-33-15-19-35(60)20-16-33)44(62)52-31(3)49(67)57-23-7-12-41(57)48(66)56-40(28-32-10-5-4-6-11-32)51(69)59-25-8-13-42(59)46(64)53-37/h4-6,10-11,15-22,30-31,37-43,60-61H,7-9,12-14,23-29H2,1-3H3,(H,52,62)(H,53,64)(H,54,65)(H,55,63)(H,56,66)/t31-,37-,38-,39-,40-,41-,42-,43-/m0/s1

> <INCHI_KEY>
ORJJFBKDLWKYNZ-QMZHBYBTSA-N

> <FORMULA>
C51H64N8O10

> <MOLECULAR_WEIGHT>
949.119

> <EXACT_MASS>
948.474540293

$$$$

HEADER    PROTEIN                                 02-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-JAN-23         0                                  
HETATM    1  O   UNK     0       5.168  -4.766   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.014  -3.476   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.546  -5.046   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.128  -6.529   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.636  -6.908   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.218  -8.391   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.725  -8.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.561  -5.805   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.068  -6.185   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.651  -7.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.158  -8.047   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       9.038  -4.667   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       9.791  -6.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.331  -6.030   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.084  -7.373   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.297  -8.697   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.050 -10.040   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.757  -8.677   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      12.118  -4.706   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      13.600  -5.124   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.703  -4.049   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.240  -4.149   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.810  -2.718   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.321  -1.422   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      14.323  -2.556   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      15.667  -1.803   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.686  -0.263   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.030   0.490   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.353  -0.297   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.697   0.456   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.021  -0.331   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.001  -1.871   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.658  -2.624   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.334  -1.837   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      14.363   0.524   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      14.780   2.006   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.705   3.109   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      12.213   2.729   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      11.079   3.727   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.375   5.216   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.805   4.645   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.273   2.386   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      17.169  -2.143   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      13.980  -6.616   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.004  -7.334   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0       6.888  -2.461   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       5.564  -1.674   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.407  -2.690   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.015  -4.105   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.549  -3.963   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.584  -0.134   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       6.927   0.619   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       6.548   2.111   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.065   2.529   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.686   4.021   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.204   4.439   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.824   5.931   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.789   5.096   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.409   6.588   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       3.927   7.006   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       3.547   8.498   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       7.651   3.186   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0       9.133   2.768   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0       9.920   4.092   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       9.167   5.436   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      11.460   4.073   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      11.799   5.575   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       7.271   4.678   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       4.260   0.653   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   46                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6   10                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    7   11                                                  
CONECT   11   10                                                            
CONECT   12    3   13                                                       
CONECT   13   12   14   45                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20                                                       
CONECT   20   19   21   44                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   21   24   26                                                  
CONECT   26   25   27   43                                                  
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   27   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   39   66                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   37                                                       
CONECT   42   36                                                            
CONECT   43   26                                                            
CONECT   44   20                                                            
CONECT   45   13                                                            
CONECT   46    2   47   50                                                  
CONECT   47   46   48   51                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   46                                                       
CONECT   51   47   52   69                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   62                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   58                                                  
CONECT   56   55   57                                                       
CONECT   57   56   60                                                       
CONECT   58   55   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   57   61                                                  
CONECT   61   60                                                            
CONECT   62   53   63   68                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   38   67                                                  
CONECT   67   66                                                            
CONECT   68   62                                                            
CONECT   69   51                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  150    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₁H₆₄N₈O₁₀

Average Mass

949.1190 Da

Monoisotopic Mass

948.47454 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(O)C=C2)NC1=O

InChI Identifier

InChI=1S/C51H64N8O10/c1-30(2)26-37-45(63)55-39(29-34-17-21-36(61)22-18-34)50(68)58-24-9-14-43(58)47(65)54-38(27-33-15-19-35(60)20-16-33)44(62)52-31(3)49(67)57-23-7-12-41(57)48(66)56-40(28-32-10-5-4-6-11-32)51(69)59-25-8-13-42(59)46(64)53-37/h4-6,10-11,15-22,30-31,37-43,60-61H,7-9,12-14,23-29H2,1-3H3,(H,52,62)(H,53,64)(H,54,65)(H,55,63)(H,56,66)/t31-,37-,38-,39-,40-,41-,42-,43-/m0/s1

InChI Key

ORJJFBKDLWKYNZ-QMZHBYBTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
MLEV NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	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
Drymaria cordata		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
N-acylpyrrolidine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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

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 drymariamide I (NP0332783)

MOL for NP0332783 (drymariamide I)

3D MOL for NP0332783 (drymariamide I)

3D SDF for NP0332783 (drymariamide I)

3D-SDF for NP0332783 (drymariamide I)

PDB for NP0332783 (drymariamide I)

3D PDB for NP0332783 (drymariamide I)

SMILES for NP0332783 (drymariamide I)

INCHI for NP0332783 (drymariamide I)

Structure for NP0332783 (drymariamide I)

3D Structure for NP0332783 (drymariamide I)