NP-MRD: Showing NP-Card for Salamandamide B (NP0350902)

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Record Information

Version

2.0

Created at

2025-04-03 21:45:29 UTC

Updated at

2025-04-05 00:02:12 UTC

NP-MRD ID

NP0350902

Natural Product DOI

https://doi.org/10.57994/3887

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Salamandamide B

Description

Based on a literature review very few articles have been published on Salamandamide B.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01152300112D          

 30 29  0  0  1  0            999 V2000
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1868    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0447    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    7.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    7.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 18 29  2  0  0  0  0
 11 30  2  0  0  0  0
M  END


  Mrv2104 01152300112D          

 30 29  0  0  1  0            999 V2000
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1868    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0447    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    7.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    7.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 18 29  2  0  0  0  0
 11 30  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0350902

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H38N2O7/c1-4-5-6-7-8-9-15(24)13-18(25)22-17(12-14(2)3)20(28)23-16(21(29)30)10-11-19(26)27/h14-17,24H,4-13H2,1-3H3,(H,22,25)(H,23,28)(H,26,27)(H,29,30)/t15-,16+,17+/m1/s1

> <INCHI_KEY>
DVFGROMOWBTSEH-IKGGRYGDSA-N

> <FORMULA>
C21H38N2O7

> <MOLECULAR_WEIGHT>
430.542

> <EXACT_MASS>
430.267901572

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
47.38076897023891

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-[(3R)-3-hydroxydecanamido]-4-methylpentanamido]pentanedioic acid

> <JCHEM_LOGP>
2.1862811773333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.129114261506191

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4327277447982802

> <JCHEM_PKA_STRONGEST_BASIC>
-1.852500386749854

> <JCHEM_POLAR_SURFACE_AREA>
153.03

> <JCHEM_REFRACTIVITY>
110.05189999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-[(3R)-3-hydroxydecanamido]-4-methylpentanamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JAN-23         0                                  
HETATM    1  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      26.482   9.129   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      30.483  11.439   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.817   9.129   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.150   8.359   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.484   9.129   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.150   6.819   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.150  11.439   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      34.484  10.669   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      41.153  11.439   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      39.819   9.129   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      35.818  12.979   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      37.152  13.749   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      34.484  13.749   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      33.150  12.979   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      29.149   9.129   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   30                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   29                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   20   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   18                                                            
CONECT   30   11                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₈N₂O₇

Average Mass

430.5420 Da

Monoisotopic Mass

430.26790 Da

IUPAC Name

(2S)-2-[(2S)-2-[(3R)-3-hydroxydecanamido]-4-methylpentanamido]pentanedioic acid

Traditional Name

(2S)-2-[(2S)-2-[(3R)-3-hydroxydecanamido]-4-methylpentanamido]pentanedioic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C21H38N2O7/c1-4-5-6-7-8-9-15(24)13-18(25)22-17(12-14(2)3)20(28)23-16(21(29)30)10-11-19(26)27/h14-17,24H,4-13H2,1-3H3,(H,22,25)(H,23,28)(H,26,27)(H,29,30)/t15-,16+,17+/m1/s1

InChI Key

DVFGROMOWBTSEH-IKGGRYGDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)	harald.gross@uni-tuebingen.de	University of Tuebingen, Germany	Harald Gross	2025-04-03	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	harald.gross@uni-tuebingen.de	University of Tuebingen, Germany	Harald Gross	2025-04-03	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	harald.gross@uni-tuebingen.de	University of Tuebingen, Germany	Harald Gross	2025-04-03	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	harald.gross@uni-tuebingen.de	University of Tuebingen, Germany	Harald Gross	2025-04-03	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	harald.gross@uni-tuebingen.de	University of Tuebingen, Germany	Harald Gross	2025-04-03	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	harald.gross@uni-tuebingen.de	University of Tuebingen, Germany	Harald Gross	2025-04-03	View Spectrum
HSQC NMR	[¹H, ¹⁵N] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	harald.gross@uni-tuebingen.de	University of Tuebingen, Germany	Harald Gross	2025-04-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)	harald.gross@uni-tuebingen.de	University of Tuebingen, Germany	Harald Gross	2025-04-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental)	harald.gross@uni-tuebingen.de	University of Tuebingen, Germany	Harald Gross	2025-04-03	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
Pseudomonas tolaasii		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	2.19	ChemAxon
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.03 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	110.05 m³·mol⁻¹	ChemAxon
Polarizability	47.38 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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 Salamandamide B (NP0350902)

MOL for NP0350902 (Salamandamide B)

3D MOL for NP0350902 (Salamandamide B)

3D SDF for NP0350902 (Salamandamide B)

3D-SDF for NP0350902 (Salamandamide B)

PDB for NP0350902 (Salamandamide B)

3D PDB for NP0350902 (Salamandamide B)

SMILES for NP0350902 (Salamandamide B)

INCHI for NP0350902 (Salamandamide B)

Structure for NP0350902 (Salamandamide B)

3D Structure for NP0350902 (Salamandamide B)