Np mrd loader

Showing NP-Card for Sinapine thiocyanate (NP0141259)

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Record Information
Version2.0
Created at2022-06-29 22:41:52 UTC
Updated at2022-06-29 22:41:52 UTC
NP-MRD IDNP0141259
Secondary Accession NumbersNone
Natural Product Identification
Common NameSinapine thiocyanate
Description Based on a literature review very few articles have been published on AC-34338.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0141259 (Sinapine thiocyanate)


  Mrv1652306302200412D          

 25 24  0  0  0  0            999 V2000
   -1.4614    4.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614    3.4313    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2864    3.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364    3.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614    2.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469    2.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469    1.3688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325    0.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820    1.3688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325    0.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820   -0.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820   -1.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965   -1.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965   -2.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820   -2.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325   -2.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325   -1.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469   -1.1063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469   -0.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820   -3.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109   -2.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109   -3.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    0.0000    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  8  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  3  0  0  0  0
 23 25  1  0  0  0  0
M  CHG  2   2   1  25  -1
M  END
Download

3D MOL for NP0141259 (Sinapine thiocyanate)

Download
3D SDF for NP0141259 (Sinapine thiocyanate)

  Mrv1652306302200412D          

 25 24  0  0  0  0            999 V2000
   -1.4614    4.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614    3.4313    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2864    3.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364    3.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614    2.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469    2.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469    1.3688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325    0.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820    1.3688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325    0.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820   -0.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820   -1.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965   -1.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965   -2.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820   -2.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325   -2.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325   -1.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469   -1.1063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469   -0.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820   -3.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109   -2.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109   -3.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    0.0000    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  8  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  3  0  0  0  0
 23 25  1  0  0  0  0
M  CHG  2   2   1  25  -1
M  END
> <DATABASE_ID>
NP0141259

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[S-]C#N.COC1=CC(O)=C(OC)C=C1C=CC(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO5.CHNS/c1-17(2,3)8-9-22-16(19)7-6-12-10-15(21-5)13(18)11-14(12)20-4;2-1-3/h6-7,10-11H,8-9H2,1-5H3;3H

> <INCHI_KEY>
NPOZDPAVPFLLCN-UHFFFAOYSA-N

> <FORMULA>
C17H24N2O5S

> <MOLECULAR_WEIGHT>
368.45

> <EXACT_MASS>
368.140593055

$$$$

Download
3D-SDF for NP0141259 (Sinapine thiocyanate)
Download
PDB for NP0141259 (Sinapine thiocyanate)
HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0      -2.728   7.945   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -2.728   6.405   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0      -4.268   6.405   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.188   6.405   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.728   4.865   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.394   4.095   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.394   2.555   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.061   1.785   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.273   2.555   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.061   0.245   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.273  -0.525   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.273  -2.065   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.607  -2.835   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.607  -4.375   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.273  -5.145   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.061  -4.375   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.061  -2.835   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.394  -2.065   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.394  -0.525   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.273  -6.685   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.940  -5.145   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.940  -6.685   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.780  -0.000   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       7.240  -0.000   0.000  0.00  0.00           N+0
HETATM   25  S   UNK     0      10.320   0.000   0.000  0.00  0.00           S-1
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    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                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   15                                                            
CONECT   21   14   22                                                       
CONECT   22   21                                                            
CONECT   23   24   25                                                       
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

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3D PDB for NP0141259 (Sinapine thiocyanate)
Download
SMILES for NP0141259 (Sinapine thiocyanate)
[S-]C#N.COC1=CC(O)=C(OC)C=C1C=CC(=O)OCC[N+](C)(C)C
Download
INCHI for NP0141259 (Sinapine thiocyanate)
InChI=1S/C16H23NO5.CHNS/c1-17(2,3)8-9-22-16(19)7-6-12-10-15(21-5)13(18)11-14(12)20-4;2-1-3/h6-7,10-11H,8-9H2,1-5H3;3H
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View in JSmol
SynonymsNot Available
Chemical FormulaC17H24N2O5S
Average Mass368.4500 Da
Monoisotopic Mass368.14059 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[S-]C#N.COC1=CC(O)=C(OC)C=C1C=CC(=O)OCC[N+](C)(C)C
InChI Identifier
InChI=1S/C16H23NO5.CHNS/c1-17(2,3)8-9-22-16(19)7-6-12-10-15(21-5)13(18)11-14(12)20-4;2-1-3/h6-7,10-11H,8-9H2,1-5H3;3H
InChI KeyNPOZDPAVPFLLCN-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID30647226  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73554029  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available