NP-MRD: Showing NP-Card for Planteose (NP0046865)

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Record Information

Version

2.0

Created at

2022-03-17 20:30:47 UTC

Updated at

2022-03-17 20:30:47 UTC

NP-MRD ID

NP0046865

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Planteose

Description

Planteose is found in Fraxinus spp., Plantago spp. and Teucrium spp..

Structure

MOL SDF PDB SMILES InChI

 
  Mrv0541 02241220592D          
 
 34 36  0  0  1  0            999 V2000
   11.7910   -7.6404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1287   -7.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4479   -8.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5223   -8.4238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5782   -7.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4438   -7.6593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1632   -8.6841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6973   -8.4238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9584   -9.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7560   -6.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8685   -7.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8822   -8.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1632   -9.5053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3575   -9.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0338   -7.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5937   -8.6841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8822   -9.9216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4479   -9.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223   -7.5845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5937   -9.5053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2977   -8.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8822  -10.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6032   -7.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223   -8.4095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2977   -9.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9296   -8.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8880   -7.5845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6032   -8.8221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8740   -8.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8880   -8.4095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1841   -7.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6032   -9.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841   -8.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559   -7.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  7  3  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  1  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  6  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  1  0  0  0
 19 15  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  6  0  0  0
 17 22  1  6  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  1  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  6  0  0  0
 27 30  1  0  0  0  0
 27 31  1  1  0  0  0
 28 32  1  1  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
  6  8  1  0  0  0  0
 17 20  1  0  0  0  0
 28 30  1  0  0  0  0
M  END

 
  Mrv0541 02241220592D          
 
 34 36  0  0  1  0            999 V2000
   11.7910   -7.6404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1287   -7.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4479   -8.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5223   -8.4238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5782   -7.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4438   -7.6593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1632   -8.6841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6973   -8.4238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9584   -9.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7560   -6.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8685   -7.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8822   -8.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1632   -9.5053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3575   -9.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0338   -7.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5937   -8.6841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8822   -9.9216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4479   -9.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223   -7.5845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5937   -9.5053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2977   -8.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8822  -10.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6032   -7.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223   -8.4095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2977   -9.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9296   -8.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8880   -7.5845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6032   -8.8221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8740   -8.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8880   -8.4095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1841   -7.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6032   -9.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841   -8.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559   -7.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  7  3  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  1  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  6  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  1  0  0  0
 19 15  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  6  0  0  0
 17 22  1  6  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  1  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  6  0  0  0
 27 30  1  0  0  0  0
 27 31  1  1  0  0  0
 28 32  1  1  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
  6  8  1  0  0  0  0
 17 20  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046865

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@H](OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-10(24)15(29)18(4-21,33-7)34-17-14(28)12(26)9(23)6(2-20)32-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1

> <INCHI_KEY>
NIBVDXPSJBYJFT-ZQSKZDJDSA-N

> <FORMULA>
C18H32O16

> <MOLECULAR_WEIGHT>
504.4371

> <EXACT_MASS>
504.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
46.08993307981798

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-2-{[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-3.38

> <JCHEM_LOGP>
-6.299670609333333

> <ALOGPS_LOGS>
0.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.148650317763067

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.695263882473528

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483773177512644

> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

> <JCHEM_REFRACTIVITY>
101.18739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.60e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
planteose

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      22.010 -14.262   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      20.774 -13.372   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      23.236 -15.440   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      21.508 -15.724   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.479 -13.650   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.495 -14.297   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.571 -16.210   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.968 -15.724   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      22.322 -16.906   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      23.811 -12.146   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      18.421 -13.188   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      25.913 -15.440   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      24.571 -17.743   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      19.334 -16.944   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      16.863 -13.388   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      27.242 -16.210   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.913 -18.520   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      23.236 -18.520   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      15.535 -14.158   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.242 -17.743   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.556 -15.440   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      25.913 -19.977   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      14.193 -13.388   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      15.535 -15.698   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      28.556 -18.520   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      29.735 -16.436   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.858 -14.158   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.193 -16.468   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      16.565 -16.396   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.858 -15.698   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.544 -13.388   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.193 -18.001   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      11.544 -16.468   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.371 -14.384   0.000  0.00  0.00           O+0
CONECT    1    2    3    4    5                                             
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    1    8    9                                                  
CONECT    5    1   10                                                       
CONECT    6    2   11    8                                                  
CONECT    7    3   12   13                                                  
CONECT    8    4   14    6                                                  
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11    6   15                                                       
CONECT   12    7   16                                                       
CONECT   13    7   17   18                                                  
CONECT   14    8                                                            
CONECT   15   11   19                                                       
CONECT   16   12   20   21                                                  
CONECT   17   13   22   20                                                  
CONECT   18   13                                                            
CONECT   19   15   23   24                                                  
CONECT   20   16   25   17                                                  
CONECT   21   16   26                                                       
CONECT   22   17                                                            
CONECT   23   19   27                                                       
CONECT   24   19   28   29                                                  
CONECT   25   20                                                            
CONECT   26   21                                                            
CONECT   27   23   30   31                                                  
CONECT   28   24   32   30                                                  
CONECT   29   24                                                            
CONECT   30   27   33   28                                                  
CONECT   31   27   34                                                       
CONECT   32   28                                                            
CONECT   33   30                                                            
CONECT   34   31                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

View in JSmol

Synonyms

Value	Source
6F-alpha-D-Galactosylsucrose	ChEBI
6(F)-alpha-D-Galactosylsucrose	ChEBI
6F-a-D-Galactosylsucrose	Generator
6F-Α-D-galactosylsucrose	Generator
6(F)-a-D-Galactosylsucrose	Generator
6(F)-Α-D-galactosylsucrose	Generator

Chemical Formula

C₁₈H₃₂O₁₆

Average Mass

504.4371 Da

Monoisotopic Mass

504.16903 Da

IUPAC Name

(2S,3R,4S,5R,6R)-2-{[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

planteose

CAS Registry Number

470-57-5

SMILES

OC[C@H]1O[C@H](OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-10(24)15(29)18(4-21,33-7)34-17-14(28)12(26)9(23)6(2-20)32-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1

InChI Key

NIBVDXPSJBYJFT-ZQSKZDJDSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Fraxinus spp.	Plant	KNApSAcK
Ocimum basilicum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Origanum majorana	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Plantago spp.	Plant	KNApSAcK
Salvia officinalis	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Sesamum indicum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Solanum tuberosum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Teucrium spp.	Plant	KNApSAcK
Theobroma cacao	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Thymus vulgaris	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Primary alcohol
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

trisaccharide (CHEBI:17332 )

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	-3.4	ALOGPS
logP	-6.3	ChemAxon
logS	0.12	ALOGPS
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	268.68 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	101.19 m³·mol⁻¹	ChemAxon
Polarizability	46.09 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB006278

KNApSAcK ID

C00001144

Chemspider ID

Not Available

KEGG Compound ID

C03848

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440140

PDB ID

Not Available

ChEBI ID

17332

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Planteose (NP0046865)

MOL for NP0046865 (Planteose)

3D MOL for NP0046865 (Planteose)

3D SDF for NP0046865 (Planteose)

3D-SDF for NP0046865 (Planteose)

PDB for NP0046865 (Planteose)

3D PDB for NP0046865 (Planteose)

SMILES for NP0046865 (Planteose)

INCHI for NP0046865 (Planteose)

Structure for NP0046865 (Planteose)

3D Structure for NP0046865 (Planteose)