NP-MRD: Showing NP-Card for Militarine (NP0139632)

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Record Information

Version

2.0

Created at

2022-06-29 20:03:17 UTC

Updated at

2022-06-29 20:03:17 UTC

NP-MRD ID

NP0139632

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Militarine

Description

Militarine belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Militarine is found in Cremastra appendiculata, Gymnadenia conopsea, Dactylorhiza hatagirea and Orchis militaris. Militarine was first documented in 2022 (PMID: 35783981). Based on a literature review a small amount of articles have been published on Militarine (PMID: 35733964) (PMID: 35476398) (PMID: 35397464) (PMID: 35351005).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222032D          

 51 54  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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 24 75  1  6
 25 76  1  0
 26 77  1  1
 27 78  1  0
 28 79  1  0
 29 80  1  0
 33 81  1  0
 33 82  1  0
 35 83  1  0
 36 84  1  0
 39 85  1  1
 41 86  1  1
 42 87  1  0
 42 88  1  0
 43 89  1  0
 44 90  1  6
 45 91  1  0
 46 92  1  1
 47 93  1  0
 48 94  1  1
 49 95  1  0
 50 96  1  0
 51 97  1  0
M  END


  Mrv1652306292222032D          

 51 54  0  0  1  0            999 V2000
   -6.2684    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9829   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6974   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6974   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6974   -7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6974   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4118   -8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1263   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1263   -7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4118   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8408   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5552   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8408   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4118   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2204   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2204   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4579    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6954    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2829    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4579    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0454    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6954    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5204    2.7474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.9329    2.0329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.7579    2.0329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.1704    2.7474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.7579    3.4618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.9329    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1704    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9954    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9954    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1704    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5204    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579   -0.8250    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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 21 26  1  6  0  0  0
 20 27  1  1  0  0  0
 19 28  1  6  0  0  0
  5 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 36 39  1  0  0  0  0
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 40 45  1  0  0  0  0
 44 46  1  1  0  0  0
 46 47  1  0  0  0  0
 43 48  1  6  0  0  0
 42 49  1  1  0  0  0
 41 50  1  6  0  0  0
  5 51  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0139632

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@](O)(CC(=O)OCC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1)C(=O)OCC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H46O17/c1-17(2)11-34(45,33(44)47-16-19-5-9-21(10-6-19)49-32-30(43)28(41)26(39)23(14-36)51-32)12-24(37)46-15-18-3-7-20(8-4-18)48-31-29(42)27(40)25(38)22(13-35)50-31/h3-10,17,22-23,25-32,35-36,38-43,45H,11-16H2,1-2H3/t22-,23-,25-,26-,27+,28+,29-,30-,31-,32-,34-/m1/s1

> <INCHI_KEY>
GQNUDXCKVPLQBI-KIQVUASESA-N

> <FORMULA>
C34H46O17

> <MOLECULAR_WEIGHT>
726.725

> <EXACT_MASS>
726.273500021

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
72.369995041056

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-bis[(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] (2R)-2-hydroxy-2-(2-methylpropyl)butanedioate

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-0.8292978690000019

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.138906097010452

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.681148295304185

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686494

> <JCHEM_POLAR_SURFACE_AREA>
271.59

> <JCHEM_REFRACTIVITY>
170.2761

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-bis[(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] (2R)-2-hydroxy-2-(2-methylpropyl)butanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0     -11.701   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.701   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.367  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.035  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.035  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.035  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.701  -3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -10.367  -3.080   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0     -11.701  -5.390   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -13.035  -6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.035  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.701  -8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.701 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.035 -10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.368 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -14.368  -8.470   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -13.035 -12.320   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -14.368 -13.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.368 -14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -15.702 -15.400   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -17.036 -14.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -17.036 -13.090   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -15.702 -12.320   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -18.369 -12.320   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -19.703 -13.090   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -18.369 -15.400   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -15.702 -16.940   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -13.035 -15.400   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -14.575  -1.540   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -15.345  -2.874   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -15.345  -0.206   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -16.885  -0.206   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -17.655   1.127   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -19.195   1.127   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -19.965   2.461   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -19.195   3.795   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -17.655   3.795   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -16.885   2.461   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -19.965   5.128   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -21.505   5.128   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -22.275   3.795   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -23.815   3.795   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -24.585   5.128   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -23.815   6.462   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -22.275   6.462   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -24.585   7.796   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -26.125   7.796   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -26.125   5.128   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -24.585   2.461   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -21.505   2.461   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -11.495  -1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   29   51                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   28                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   21                                                            
CONECT   27   20                                                            
CONECT   28   19                                                            
CONECT   29    5   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   36   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42   50                                                  
CONECT   42   41   43   49                                                  
CONECT   43   42   44   48                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44   40                                                       
CONECT   46   44   47                                                       
CONECT   47   46                                                            
CONECT   48   43                                                            
CONECT   49   42                                                            
CONECT   50   41                                                            
CONECT   51    5                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

View in JSmol

Synonyms

Value	Source
Bis(4-(glucopyranosyloxy)benzyl) 2-sec-butylmalate	MeSH
Militarin	MeSH

Chemical Formula

C₃₄H₄₆O₁₇

Average Mass

726.7250 Da

Monoisotopic Mass

726.27350 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@](O)(CC(=O)OCC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1)C(=O)OCC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1

InChI Identifier

InChI=1S/C34H46O17/c1-17(2)11-34(45,33(44)47-16-19-5-9-21(10-6-19)49-32-30(43)28(41)26(39)23(14-36)51-32)12-24(37)46-15-18-3-7-20(8-4-18)48-31-29(42)27(40)25(38)22(13-35)50-31/h3-10,17,22-23,25-32,35-36,38-43,45H,11-16H2,1-2H3/t22-,23-,25-,26-,27+,28+,29-,30-,31-,32-,34-/m1/s1

InChI Key

GQNUDXCKVPLQBI-KIQVUASESA-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
Cremastra appendiculata	LOTUS Database	35616633
Gymnadenia conopsea	LOTUS Database	35616633
Orchis hatagirea	LOTUS Database	35616633
Orchis militaris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Benzyloxycarbonyl
Phenoxy compound
Phenol ether
Fatty acid ester
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Monosaccharide
Fatty acyl
Oxane
Benzenoid
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Alcohol
Primary alcohol
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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

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

150043

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

171638

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu H, Huang C, Li Q, Wang M, Xiao S, Shi J, He Y, Wen W, Li L, Xu D: Genome-Wide Identification of Genes Related to Biosynthesis of Phenolic Acid Derivatives in Bletilla striata at Different Suspension Culture Stages. Front Plant Sci. 2022 Jun 17;13:875404. doi: 10.3389/fpls.2022.875404. eCollection 2022. [PubMed:35783981 ]
Xiao C, Xu C, Zhang J, Jiang W, Zhang X, Yang C, Xu J, Zhang Y, Zhou T: Soil Microbial Communities Affect the Growth and Secondary Metabolite Accumulation in Bletilla striata (Thunb.) Rchb. f. Front Microbiol. 2022 Jun 6;13:916418. doi: 10.3389/fmicb.2022.916418. eCollection 2022. [PubMed:35733964 ]
Zou Y, Wang Y, Li K, Zhou M, Li J, Wang X, Tan R, Wu C, Liu Y, Li W, Zheng J: Metabolic Activation of Militarine In Vitro and In Vivo. Chem Res Toxicol. 2022 May 16;35(5):817-828. doi: 10.1021/acs.chemrestox.1c00430. Epub 2022 Apr 27. [PubMed:35476398 ]
Zhang M, Luo D, Fang H, Zhao W, Zheng Y: Effect of light quality on the growth and main chemical composition of Bletilla striata. J Plant Physiol. 2022 May;272:153690. doi: 10.1016/j.jplph.2022.153690. Epub 2022 Apr 1. [PubMed:35397464 ]
Huang J, Yuan F, Zhou M, Huang T, Zhang Y, Liang Q: Phenotype correlation analysis and excellent germplasm screening of herb Bletilla Rchb. f. based on comprehensive evaluation from thirty-three geographic populations. BMC Plant Biol. 2022 Mar 29;22(1):154. doi: 10.1186/s12870-022-03540-w. [PubMed:35351005 ]

Showing NP-Card for Militarine (NP0139632)

MOL for NP0139632 (Militarine)

3D MOL for NP0139632 (Militarine)

3D SDF for NP0139632 (Militarine)

3D-SDF for NP0139632 (Militarine)

PDB for NP0139632 (Militarine)

3D PDB for NP0139632 (Militarine)

SMILES for NP0139632 (Militarine)

INCHI for NP0139632 (Militarine)

Structure for NP0139632 (Militarine)

3D Structure for NP0139632 (Militarine)