NP-MRD: Showing NP-Card for (3s)-3-{[(2s,3r,4r,5s)-5-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,2,3,4,6-pentahydroxyhexylidene]amino}-3-phenylpropanoic acid (NP0324312)

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Record Information

Version

2.0

Created at

2022-09-12 04:19:02 UTC

Updated at

2022-09-12 04:19:03 UTC

NP-MRD ID

NP0324312

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s)-3-{[(2s,3r,4r,5s)-5-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,2,3,4,6-pentahydroxyhexylidene]amino}-3-phenylpropanoic acid

Description

SCHEMBL6560488 belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on SCHEMBL6560488.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122206192D          

 39 39  0  0  1  0            999 V2000
    1.7013   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1763   -3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -4.6993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.4138    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.6513   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2388    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8888    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4763   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9513   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8888   -2.5559    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
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  5 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 17 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
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 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309122206192D          

 39 39  0  0  1  0            999 V2000
    1.7013   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9513   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -2.5559    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  4  0  0  0
 14 16  2  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  4  0  0  0
 26 28  2  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0324312

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@H](N=C(O)[C@@H](N)C(C)C)C(O)=N[C@@H](CO)[C@@H](O)[C@@H](O)[C@H](O)C(O)=N[C@@H](CC(O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H42N4O9/c1-13(2)10-17(29-25(38)20(27)14(3)4)24(37)30-18(12-31)21(34)22(35)23(36)26(39)28-16(11-19(32)33)15-8-6-5-7-9-15/h5-9,13-14,16-18,20-23,31,34-36H,10-12,27H2,1-4H3,(H,28,39)(H,29,38)(H,30,37)(H,32,33)/t16-,17-,18-,20-,21+,22+,23-/m0/s1

> <INCHI_KEY>
RQPIUFLNFUDVAY-SGIWWYSESA-N

> <FORMULA>
C26H42N4O9

> <MOLECULAR_WEIGHT>
554.641

> <EXACT_MASS>
554.295178948

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
58.20391025395408

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-{[(2S,3R,4R,5S)-5-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,2,3,4,6-pentahydroxyhexylidene]amino}-3-phenylpropanoic acid

> <JCHEM_LOGP>
-1.9382965453516188

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.606572755130407

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4601019322390023

> <JCHEM_PKA_STRONGEST_BASIC>
9.680422346295607

> <JCHEM_POLAR_SURFACE_AREA>
242.00999999999996

> <JCHEM_REFRACTIVITY>
140.5433

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-{[(2S,3R,4R,5S)-5-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,2,3,4,6-pentahydroxyhexylidene]amino}-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       3.176  -3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.716  -3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.486  -2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.486  -4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.026  -4.771   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       7.796  -6.105   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       7.026  -7.438   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.486  -7.438   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.796  -8.772   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       9.336  -8.772   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       7.026 -10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.796 -11.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.486 -10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.796  -3.437   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.026  -2.104   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       9.336  -3.437   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      10.106  -2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.106   0.564   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.646  -2.104   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.416  -3.437   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.416  -0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.646   0.564   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.956  -0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.726   0.564   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.726  -2.104   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.956  -3.437   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      16.266  -2.104   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      17.036  -3.437   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.576  -3.437   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.346  -2.104   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      18.576  -0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      20.886  -2.104   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      16.266  -4.771   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.036  -6.105   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.266  -7.438   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.726  -7.438   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.956  -6.105   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.726  -4.771   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    5   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₂N₄O₉

Average Mass

554.6410 Da

Monoisotopic Mass

554.29518 Da

IUPAC Name

(3S)-3-{[(2S,3R,4R,5S)-5-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,2,3,4,6-pentahydroxyhexylidene]amino}-3-phenylpropanoic acid

Traditional Name

(3S)-3-{[(2S,3R,4R,5S)-5-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,2,3,4,6-pentahydroxyhexylidene]amino}-3-phenylpropanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](N=C(O)[C@@H](N)C(C)C)C(O)=N[C@@H](CO)[C@@H](O)[C@@H](O)[C@H](O)C(O)=N[C@@H](CC(O)=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C26H42N4O9/c1-13(2)10-17(29-25(38)20(27)14(3)4)24(37)30-18(12-31)21(34)22(35)23(36)26(39)28-16(11-19(32)33)15-8-6-5-7-9-15/h5-9,13-14,16-18,20-23,31,34-36H,10-12,27H2,1-4H3,(H,28,39)(H,29,38)(H,30,37)(H,32,33)/t16-,17-,18-,20-,21+,22+,23-/m0/s1

InChI Key

RQPIUFLNFUDVAY-SGIWWYSESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Leucine or derivatives
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Beta amino acid or derivatives
3-phenylpropanoic-acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Fatty amide
Monosaccharide
Fatty acyl
Benzenoid
N-acyl-amine
Monocyclic benzene moiety
Amino acid
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Secondary alcohol
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Alcohol
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Carbonyl group
Primary alcohol
Primary amine
Hydrocarbon derivative
Amine
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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
logP	-1.9	ChemAxon
pKa (Strongest Acidic)	1.46	ChemAxon
pKa (Strongest Basic)	9.68	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	242.01 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	140.54 m³·mol⁻¹	ChemAxon
Polarizability	58.2 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

8274718

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10099184

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s)-3-{[(2s,3r,4r,5s)-5-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,2,3,4,6-pentahydroxyhexylidene]amino}-3-phenylpropanoic acid (NP0324312)

MOL for NP0324312 ((3s)-3-{[(2s,3r,4r,5s)-5-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,2,3,4,6-pentahydroxyhexylidene]amino}-3-phenylpropanoic acid)

3D MOL for NP0324312 ((3s)-3-{[(2s,3r,4r,5s)-5-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,2,3,4,6-pentahydroxyhexylidene]amino}-3-phenylpropanoic acid)

3D SDF for NP0324312 ((3s)-3-{[(2s,3r,4r,5s)-5-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,2,3,4,6-pentahydroxyhexylidene]amino}-3-phenylpropanoic acid)

3D-SDF for NP0324312 ((3s)-3-{[(2s,3r,4r,5s)-5-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,2,3,4,6-pentahydroxyhexylidene]amino}-3-phenylpropanoic acid)

PDB for NP0324312 ((3s)-3-{[(2s,3r,4r,5s)-5-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,2,3,4,6-pentahydroxyhexylidene]amino}-3-phenylpropanoic acid)

3D PDB for NP0324312 ((3s)-3-{[(2s,3r,4r,5s)-5-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,2,3,4,6-pentahydroxyhexylidene]amino}-3-phenylpropanoic acid)

SMILES for NP0324312 ((3s)-3-{[(2s,3r,4r,5s)-5-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,2,3,4,6-pentahydroxyhexylidene]amino}-3-phenylpropanoic acid)

INCHI for NP0324312 ((3s)-3-{[(2s,3r,4r,5s)-5-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,2,3,4,6-pentahydroxyhexylidene]amino}-3-phenylpropanoic acid)

Structure for NP0324312 ((3s)-3-{[(2s,3r,4r,5s)-5-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,2,3,4,6-pentahydroxyhexylidene]amino}-3-phenylpropanoic acid)

3D Structure for NP0324312 ((3s)-3-{[(2s,3r,4r,5s)-5-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,2,3,4,6-pentahydroxyhexylidene]amino}-3-phenylpropanoic acid)