NP-MRD: Showing NP-Card for 4-{[(5s)-8-{[(2s,4r,5r,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,5-dihydroxy-3-methyl-7,12-dioxo-5h-6-azatetraphen-6-yl]methyl}benzoic acid (NP0294866)

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Record Information

Version

2.0

Created at

2022-09-10 03:36:01 UTC

Updated at

2022-09-10 03:36:01 UTC

NP-MRD ID

NP0294866

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-{[(5s)-8-{[(2s,4r,5r,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,5-dihydroxy-3-methyl-7,12-dioxo-5h-6-azatetraphen-6-yl]methyl}benzoic acid

Description

4-{[(5S)-8-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,5-dihydroxy-3-methyl-7,12-dioxo-5,6,7,12-tetrahydro-6-azatetraphen-6-yl]methyl}benzoic acid belongs to the class of organic compounds known as protopine alkaloids. These are alkaloids with a structure based on a tricyclic protopine formed by oxidative ring fission of protoberberine N-metho salts. 4-{[(5s)-8-{[(2s,4r,5r,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,5-dihydroxy-3-methyl-7,12-dioxo-5h-6-azatetraphen-6-yl]methyl}benzoic acid is found in Streptomyces venezuelae. Based on a literature review very few articles have been published on 4-{[(5S)-8-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,5-dihydroxy-3-methyl-7,12-dioxo-5,6,7,12-tetrahydro-6-azatetraphen-6-yl]methyl}benzoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102205362D          

 43 48  0  0  1  0            999 V2000
    6.1154    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9550   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2251    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4951    4.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7651    6.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 41 42  1  0  0  0  0
 22 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309102205362D          

 43 48  0  0  1  0            999 V2000
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    0.1744   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358    2.1275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9058    2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159    3.0630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9860    3.8425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560    2.4393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0662    2.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860    1.6598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5261    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    1.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 13 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 32 40  1  0  0  0  0
 30 41  2  0  0  0  0
 26 41  1  0  0  0  0
 41 42  1  0  0  0  0
 22 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0294866

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@H](C[C@@H](O)[C@H]1O)OC1=C2C(=O)C3=C(C(=O)C2=CC=C1)C1=C(O)C=C(C)C=C1[C@H](O)N3CC1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H29NO10/c1-14-10-19-24(20(34)11-14)26-27(33(31(19)39)13-16-6-8-17(9-7-16)32(40)41)30(38)25-18(29(26)37)4-3-5-22(25)43-23-12-21(35)28(36)15(2)42-23/h3-11,15,21,23,28,31,34-36,39H,12-13H2,1-2H3,(H,40,41)/t15-,21+,23-,28-,31-/m0/s1

> <INCHI_KEY>
PTSGKSXSJJYMEF-KQRSIVTKSA-N

> <FORMULA>
C32H29NO10

> <MOLECULAR_WEIGHT>
587.581

> <EXACT_MASS>
587.179146138

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
60.822295548321854

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(5S)-8-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,5-dihydroxy-3-methyl-7,12-dioxo-5,6,7,12-tetrahydro-6-azatetraphen-6-yl]methyl}benzoic acid

> <JCHEM_LOGP>
3.177025552

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.186170757373961

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.065164058751809

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2528866875223716

> <JCHEM_POLAR_SURFACE_AREA>
174.05999999999997

> <JCHEM_REFRACTIVITY>
153.87580000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(5S)-8-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,5-dihydroxy-3-methyl-7,12-dioxo-5H-6-azatetraphen-6-yl]methyl}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      11.415   0.188   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.903   0.479   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.895  -0.685   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.383  -0.394   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.375  -1.558   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.879   1.061   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.887   2.225   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.399   1.934   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.383   3.680   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.391   4.844   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       5.870   3.971   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.366   5.427   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.375   6.591   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.870   8.046   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.879   9.210   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.391   8.919   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.399  10.083   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.911   9.792   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.895  11.538   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.895   7.464   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.887   6.300   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.366   1.352   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.358   0.188   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.862  -1.267   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.846   0.479   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.838  -0.685   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.326  -0.394   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.179   1.061   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.830   2.225   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.326   3.680   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.187   3.971   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.691   5.427   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.203   5.718   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.707   7.173   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.211   4.553   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.723   4.844   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.707   3.098   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.715   1.934   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.195   2.807   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.342   1.934   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.350   3.098   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.846   4.553   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   23                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    2                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16   21                                                       
CONECT   21   20   13                                                       
CONECT   22   11   23   42                                                  
CONECT   23   22    6   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   41                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   41                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   32                                                       
CONECT   41   30   26   42                                                  
CONECT   42   41   22   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Value	Source
4-{[(5S)-8-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,5-dihydroxy-3-methyl-7,12-dioxo-5,6,7,12-tetrahydro-6-azatetraphen-6-yl]methyl}benzoate	Generator

Chemical Formula

C₃₂H₂₉NO₁₀

Average Mass

587.5810 Da

Monoisotopic Mass

587.17915 Da

IUPAC Name

4-{[(5S)-8-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,5-dihydroxy-3-methyl-7,12-dioxo-5,6,7,12-tetrahydro-6-azatetraphen-6-yl]methyl}benzoic acid

Traditional Name

4-{[(5S)-8-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,5-dihydroxy-3-methyl-7,12-dioxo-5H-6-azatetraphen-6-yl]methyl}benzoic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@H](C[C@@H](O)[C@H]1O)OC1=C2C(=O)C3=C(C(=O)C2=CC=C1)C1=C(O)C=C(C)C=C1[C@H](O)N3CC1=CC=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C32H29NO10/c1-14-10-19-24(20(34)11-14)26-27(33(31(19)39)13-16-6-8-17(9-7-16)32(40)41)30(38)25-18(29(26)37)4-3-5-22(25)43-23-12-21(35)28(36)15(2)42-23/h3-11,15,21,23,28,31,34-36,39H,12-13H2,1-2H3,(H,40,41)/t15-,21+,23-,28-,31-/m0/s1

InChI Key

PTSGKSXSJJYMEF-KQRSIVTKSA-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

Species Name	Source	Reference
Streptomyces venezuelae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as protopine alkaloids. These are alkaloids with a structure based on a tricyclic protopine formed by oxidative ring fission of protoberberine N-metho salts.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Protopine alkaloids

Sub Class

Not Available

Direct Parent

Protopine alkaloids

Alternative Parents

Substituents

Protopine skeleton
Benzylisoquinoline
Phenanthridine
Benzoquinoline
Quinoline quinone
Naphthoquinone
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Quinoline
Naphthalene
Benzoic acid
Benzoic acid or derivatives
Aryl ketone
Quinone
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Vinylogous amide
Secondary alcohol
Ketone
1,2-diol
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Alkanolamine
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
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
logP	3.18	ChemAxon
pKa (Strongest Acidic)	4.07	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	174.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	153.88 m³·mol⁻¹	ChemAxon
Polarizability	60.82 Å³	ChemAxon
Number of Rings	6	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

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

163112413

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-{[(5s)-8-{[(2s,4r,5r,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,5-dihydroxy-3-methyl-7,12-dioxo-5h-6-azatetraphen-6-yl]methyl}benzoic acid (NP0294866)

MOL for NP0294866 (4-{[(5s)-8-{[(2s,4r,5r,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,5-dihydroxy-3-methyl-7,12-dioxo-5h-6-azatetraphen-6-yl]methyl}benzoic acid)

3D MOL for NP0294866 (4-{[(5s)-8-{[(2s,4r,5r,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,5-dihydroxy-3-methyl-7,12-dioxo-5h-6-azatetraphen-6-yl]methyl}benzoic acid)

3D SDF for NP0294866 (4-{[(5s)-8-{[(2s,4r,5r,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,5-dihydroxy-3-methyl-7,12-dioxo-5h-6-azatetraphen-6-yl]methyl}benzoic acid)

3D-SDF for NP0294866 (4-{[(5s)-8-{[(2s,4r,5r,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,5-dihydroxy-3-methyl-7,12-dioxo-5h-6-azatetraphen-6-yl]methyl}benzoic acid)

PDB for NP0294866 (4-{[(5s)-8-{[(2s,4r,5r,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,5-dihydroxy-3-methyl-7,12-dioxo-5h-6-azatetraphen-6-yl]methyl}benzoic acid)

3D PDB for NP0294866 (4-{[(5s)-8-{[(2s,4r,5r,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,5-dihydroxy-3-methyl-7,12-dioxo-5h-6-azatetraphen-6-yl]methyl}benzoic acid)

SMILES for NP0294866 (4-{[(5s)-8-{[(2s,4r,5r,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,5-dihydroxy-3-methyl-7,12-dioxo-5h-6-azatetraphen-6-yl]methyl}benzoic acid)

INCHI for NP0294866 (4-{[(5s)-8-{[(2s,4r,5r,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,5-dihydroxy-3-methyl-7,12-dioxo-5h-6-azatetraphen-6-yl]methyl}benzoic acid)

Structure for NP0294866 (4-{[(5s)-8-{[(2s,4r,5r,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,5-dihydroxy-3-methyl-7,12-dioxo-5h-6-azatetraphen-6-yl]methyl}benzoic acid)

3D Structure for NP0294866 (4-{[(5s)-8-{[(2s,4r,5r,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,5-dihydroxy-3-methyl-7,12-dioxo-5h-6-azatetraphen-6-yl]methyl}benzoic acid)