NP-MRD: Showing NP-Card for Isotriglochinine (NP0077645)

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Record Information

Version

2.0

Created at

2022-04-28 22:46:35 UTC

Updated at

2022-04-28 22:46:35 UTC

NP-MRD ID

NP0077645

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isotriglochinine

Description

(4E)-4-(1-{[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethylidene)hex-2-enedioic acid belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Isotriglochinine is found in Alocasia macrorrhiza and Taxus baccata . Based on a literature review very few articles have been published on (4E)-4-(1-{[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethylidene)hex-2-enedioic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 44 44  0  0  0  0  0  0  0  0999 V2000
    1.7083    1.8724    1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099    0.4421    1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648   -0.0166    1.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491    0.4033    0.9878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1947   -0.2034    1.6077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223   -0.4068    0.8863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4925   -0.2742    1.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3775    1.0427    2.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003    0.5139   -0.2335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3613   -0.1955   -1.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4234    1.0793   -0.9409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5674    1.0962   -2.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958    0.2845   -0.5261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0564    0.9403   -1.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919   -0.3523    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4858    0.1222    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4048   -0.6048   -0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6795    0.0043   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9127    1.2230   -0.7384 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6525   -0.7866   -1.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442   -1.7757    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456   -2.1987   -1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022   -1.3738   -1.9868 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785   -3.5142   -1.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031    2.4649    1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143    1.9790    1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541    2.3171    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2283    1.5109    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3811   -1.4820    0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3357   -0.9410    2.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4594   -0.4068    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0144    1.6566    1.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800    1.3601    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8716   -0.9997   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471    2.1188   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4423    2.0372   -2.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399   -0.7678   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161    0.7564   -1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7053    1.1914    0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428   -1.6522   -0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3994   -0.3542   -2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523   -2.0142    0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -2.3616    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5191   -3.7346   -1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  2 15  2  0
 15 21  1  0
 21 22  1  0
 22 24  1  0
 22 23  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 20  1  0
 18 19  2  0
 13  4  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  6
  6 29  1  6
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  1
 10 34  1  0
 11 35  1  1
 12 36  1  0
 13 37  1  1
 14 38  1  0
 21 42  1  0
 21 43  1  0
 24 44  1  0
 16 39  1  0
 17 40  1  0
 20 41  1  0
M  END


  Mrv1652304292200462D          

 24 24  0  0  1  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  1  0  0  0  0
  4  9  1  1  0  0  0
  3 10  1  1  0  0  0
  2 11  1  6  0  0  0
  1 12  1  1  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  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0077645

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O)=C(\CC(O)=O)/C=C/C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O10/c1-6(7(4-10(18)19)2-3-9(16)17)23-14-13(22)12(21)11(20)8(5-15)24-14/h2-3,8,11-15,20-22H,4-5H2,1H3,(H,16,17)(H,18,19)/b3-2+,7-6-/t8-,11-,12-,13+,14+/m0/s1

> <INCHI_KEY>
XXHWPRBQYAMLEG-JBXMHQACSA-N

> <FORMULA>
C14H20O10

> <MOLECULAR_WEIGHT>
348.304

> <EXACT_MASS>
348.105646844

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
32.17852012559578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E)-4-(1-{[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethylidene)hex-2-enedioic acid

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
-2.3913567166666665

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.264296783075154

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5764073109875083

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092150029731

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
78.36849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-4-(1-{[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethylidene)hex-2-enedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
CONECT    1    2    6   12                                                  
CONECT    2    1    3   11                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7                                                            
CONECT    9    4                                                            
CONECT   10    3                                                            
CONECT   11    2                                                            
CONECT   12    1   13                                                       
CONECT   13   12   14   24                                                  
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                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   13                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

View in JSmol

Synonyms

Value	Source
(4E)-4-(1-{[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethylidene)hex-2-enedioate	Generator

Chemical Formula

C₁₄H₂₀O₁₀

Average Mass

348.3040 Da

Monoisotopic Mass

348.10565 Da

IUPAC Name

(2E,4E)-4-(1-{[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethylidene)hex-2-enedioic acid

Traditional Name

(2E,4E)-4-(1-{[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethylidene)hex-2-enedioic acid

CAS Registry Number

Not Available

SMILES

C\C(O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O)=C(\CC(O)=O)/C=C/C(O)=O

InChI Identifier

InChI=1S/C14H20O10/c1-6(7(4-10(18)19)2-3-9(16)17)23-14-13(22)12(21)11(20)8(5-15)24-14/h2-3,8,11-15,20-22H,4-5H2,1H3,(H,16,17)(H,18,19)/b3-2+,7-6-/t8-,11-,12-,13+,14+/m0/s1

InChI Key

XXHWPRBQYAMLEG-JBXMHQACSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Alocasia macrorrhiza	Plant	KNApSAcK
Taxus baccata	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Medium-chain fatty acid
Hydroxy fatty acid
Heterocyclic fatty acid
Branched fatty acid
Fatty acid
Unsaturated fatty acid
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	-0.91	ALOGPS
logP	-2.4	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.58	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	78.37 m³·mol⁻¹	ChemAxon
Polarizability	32.18 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	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

163106655

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Isotriglochinine (NP0077645)

MOL for NP0077645 (Isotriglochinine)

3D MOL for NP0077645 (Isotriglochinine)

3D SDF for NP0077645 (Isotriglochinine)

3D-SDF for NP0077645 (Isotriglochinine)

PDB for NP0077645 (Isotriglochinine)

3D PDB for NP0077645 (Isotriglochinine)

SMILES for NP0077645 (Isotriglochinine)

INCHI for NP0077645 (Isotriglochinine)

Structure for NP0077645 (Isotriglochinine)

3D Structure for NP0077645 (Isotriglochinine)