NP-MRD: Showing NP-Card for 6'-O-beta-D-Apiofuranosylsweroside (NP0140321)

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Record Information

Version

2.0

Created at

2022-06-29 21:24:24 UTC

Updated at

2022-06-29 21:24:24 UTC

NP-MRD ID

NP0140321

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6'-O-beta-D-Apiofuranosylsweroside

Description

6'-O-beta-D-Apiofuranosylsweroside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 6'-O-beta-D-Apiofuranosylsweroside is found in Lonicera quinquelocularis. Based on a literature review very few articles have been published on 6'-O-beta-D-Apiofuranosylsweroside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223242D          

 34 37  0  0  1  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  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
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.1800    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2650   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 17 18  1  0  0  0  0
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M  END

     RDKit          3D

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   -6.5411   -0.8469   -0.0280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0862   -1.8292   -0.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0189   -2.6117    0.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240    1.7466    0.8049 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306292223242D          

 34 37  0  0  1  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 17 33  1  1  0  0  0
 16 34  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0140321

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](O[C@@H]3OC=C4[C@@H](CCOC4=O)[C@H]3C=C)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O13/c1-2-9-10-3-4-29-17(27)11(10)5-30-18(9)34-19-15(25)14(24)13(23)12(33-19)6-31-20-16(26)21(28,7-22)8-32-20/h2,5,9-10,12-16,18-20,22-26,28H,1,3-4,6-8H2/t9-,10+,12-,13-,14+,15-,16+,18+,19+,20-,21-/m1/s1

> <INCHI_KEY>
JNPXCTROEJQHKD-APAPHXOESA-N

> <FORMULA>
C21H30O13

> <MOLECULAR_WEIGHT>
490.458

> <EXACT_MASS>
490.168641026

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
47.28849308702508

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,5R,6S)-6-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-ethenyl-1H,3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-1-one

> <ALOGPS_LOGP>
-1.55

> <JCHEM_LOGP>
-2.405693790333333

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.316011844478812

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.70391088241637

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214

> <JCHEM_POLAR_SURFACE_AREA>
193.82999999999998

> <JCHEM_REFRACTIVITY>
108.1182

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,5R,6S)-6-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-ethenyl-3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-1-one

> <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       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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.409  -0.626   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.439   0.518   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.669   1.852   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -8.163   1.532   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -11.695  -0.374   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -11.550  -1.907   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -11.853   1.130   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -9.729  -2.133   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    3   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   34                                                  
CONECT   17   16   18   33                                                  
CONECT   18   17   19   32                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   28   30                                             
CONECT   26   25   27                                                       
CONECT   27   26   23                                                       
CONECT   28   25   29                                                       
CONECT   29   28                                                            
CONECT   30   25                                                            
CONECT   31   24                                                            
CONECT   32   18                                                            
CONECT   33   17                                                            
CONECT   34   16                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

View in JSmol

Synonyms

Value	Source
6'-O-b-D-Apiofuranosylsweroside	Generator
6'-O-Β-D-apiofuranosylsweroside	Generator

Chemical Formula

C₂₁H₃₀O₁₃

Average Mass

490.4580 Da

Monoisotopic Mass

490.16864 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](O[C@@H]3OC=C4[C@@H](CCOC4=O)[C@H]3C=C)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O

InChI Identifier

InChI=1S/C21H30O13/c1-2-9-10-3-4-29-17(27)11(10)5-30-18(9)34-19-15(25)14(24)13(23)12(33-19)6-31-20-16(26)21(28,7-22)8-32-20/h2,5,9-10,12-16,18-20,22-26,28H,1,3-4,6-8H2/t9-,10+,12-,13-,14+,15-,16+,18+,19+,20-,21-/m1/s1

InChI Key

JNPXCTROEJQHKD-APAPHXOESA-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
Lonicera quinquelocularis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Disaccharide
O-glycosyl compound
Delta valerolactone
Delta_valerolactone
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Vinylogous ester
Secondary alcohol
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Acetal
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

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

8871752

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10696407

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 6'-O-beta-D-Apiofuranosylsweroside (NP0140321)

MOL for NP0140321 (6'-O-beta-D-Apiofuranosylsweroside)

3D MOL for NP0140321 (6'-O-beta-D-Apiofuranosylsweroside)

3D SDF for NP0140321 (6'-O-beta-D-Apiofuranosylsweroside)

3D-SDF for NP0140321 (6'-O-beta-D-Apiofuranosylsweroside)

PDB for NP0140321 (6'-O-beta-D-Apiofuranosylsweroside)

3D PDB for NP0140321 (6'-O-beta-D-Apiofuranosylsweroside)

SMILES for NP0140321 (6'-O-beta-D-Apiofuranosylsweroside)

INCHI for NP0140321 (6'-O-beta-D-Apiofuranosylsweroside)

Structure for NP0140321 (6'-O-beta-D-Apiofuranosylsweroside)

3D Structure for NP0140321 (6'-O-beta-D-Apiofuranosylsweroside)