NP-MRD: Showing NP-Card for Isopentenol 5-O-β-D-Apiuronyl(1 → 6)-β-D-glucoside 5″-Sodium Salt (NP0353404)

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Record Information

Version

2.0

Created at

2026-02-21 04:48:33 UTC

Updated at

2026-02-21 08:01:55 UTC

NP-MRD ID

NP0353404

Natural Product DOI

https://doi.org/10.57994/7887

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isopentenol 5-O-β-D-Apiuronyl(1 → 6)-β-D-glucoside 5″-Sodium Salt

Description

Isopentenol 5-O-β-D-Apiuronyl(1 → 6)-β-D-glucoside 5″-Sodium Salt was first documented in 2021 (PMID: 33684292).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03222302012D          

 28 28  0  0  1  0            999 V2000
    7.3528   -1.5629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5323   -1.6491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -2.4028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6817   -3.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -0.9817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3829   -0.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2269   -1.0679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7420   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7676    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6281    2.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211    2.7317    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8830    3.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7322    2.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    1.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6322    2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8914   -1.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763   -2.4890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0407   -3.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256   -3.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1901   -4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6750   -5.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4955   -5.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394   -6.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141    2.5602    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  2  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  1  1  0  0  0
 18 13  1  0  0  0  0
 18 10  1  0  0  0  0
 18 19  1  1  0  0  0
  7 20  1  0  0  0  0
 21 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  CHG  2  15  -1  28   1
M  END


  Mrv2104 03222302012D          

 28 28  0  0  1  0            999 V2000
    7.3528   -1.5629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5323   -1.6491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -2.4028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6817   -3.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -0.9817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3829   -0.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2269   -1.0679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7420   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7676    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6281    2.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211    2.7317    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8830    3.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7322    2.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    1.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6322    2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8914   -1.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763   -2.4890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0407   -3.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256   -3.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1901   -4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6750   -5.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4955   -5.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394   -6.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141    2.5602    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  2  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  1  1  0  0  0
 18 13  1  0  0  0  0
 18 10  1  0  0  0  0
 18 19  1  1  0  0  0
  7 20  1  0  0  0  0
 21 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  CHG  2  15  -1  28   1
M  END
> <DATABASE_ID>
NP0353404

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].CC(C)=CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@@](O)([C@H]2O)C([O-])=O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O11.Na/c1-7(2)3-4-24-13-11(19)10(18)9(17)8(27-13)5-25-14-12(20)16(23,6-26-14)15(21)22;/h3,8-14,17-20,23H,4-6H2,1-2H3,(H,21,22);/q;+1/p-1/t8-,9-,10+,11-,12+,13-,14-,16-;/m1./s1

> <INCHI_KEY>
NYMZJFIJBDJTLT-KNIPQUFQSA-M

> <FORMULA>
C16H25NaO11

> <MOLECULAR_WEIGHT>
416.355

> <EXACT_MASS>
416.12945591

$$$$

HEADER    PROTEIN                                 22-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAR-23         0                                  
HETATM    1  O   UNK     0      13.725  -2.917   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      12.194  -3.078   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.567  -4.485   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.472  -5.731   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.288  -1.832   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.915  -0.426   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.757  -1.993   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.852  -0.748   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.478   0.659   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.573   1.905   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.033   1.905   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.557   3.370   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.803   4.275   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.772   5.419   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.266   5.099   0.000  0.00  0.00           O-1
HETATM   16  O   UNK     0       7.248   6.884   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.833   5.419   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.049   3.370   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.513   3.846   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.131  -3.400   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.036  -4.646   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.409  -6.053   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.315  -7.299   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.688  -8.706   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.593  -9.952   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.125  -9.791   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.967 -11.359   0.000  0.00  0.00           C+0
HETATM   28 Na   UNK     0       3.760   4.779   0.000  0.00  0.00          Na+1
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3                                                            
CONECT    5    2    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17   18                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13                                                            
CONECT   18   13   10   19                                                  
CONECT   19   18                                                            
CONECT   20    7   21                                                       
CONECT   21   20    3   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₅NaO₁₁

Average Mass

416.3550 Da

Monoisotopic Mass

416.12946 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[Na+].CC(C)=CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@@](O)([C@H]2O)C([O-])=O)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C16H26O11.Na/c1-7(2)3-4-24-13-11(19)10(18)9(17)8(27-13)5-25-14-12(20)16(23,6-26-14)15(21)22;/h3,8-14,17-20,23H,4-6H2,1-2H3,(H,21,22);/q;+1/p-1/t8-,9-,10+,11-,12+,13-,14-,16-;/m1./s1

InChI Key

NYMZJFIJBDJTLT-KNIPQUFQSA-M

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500.0, Deuterium oxide, simulated)	[email protected]	Not Available	Not Available	2026-02-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125.0, Deuterium oxide, simulated)	[email protected]	Not Available	Not Available	2026-02-21	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Cinnamomum cassia		Not Available

Chemical Taxonomy

Classification

Not classified

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

Not Available

References

General References

Showing NP-Card for Isopentenol 5-O-β-D-Apiuronyl(1 → 6)-β-D-glucoside 5″-Sodium Salt (NP0353404)

MOL for NP0353404 (Isopentenol 5-O-β-D-Apiuronyl(1 → 6)-β-D-glucoside 5″-Sodium Salt)

3D MOL for NP0353404 (Isopentenol 5-O-β-D-Apiuronyl(1 → 6)-β-D-glucoside 5″-Sodium Salt)

3D SDF for NP0353404 (Isopentenol 5-O-β-D-Apiuronyl(1 → 6)-β-D-glucoside 5″-Sodium Salt)

3D-SDF for NP0353404 (Isopentenol 5-O-β-D-Apiuronyl(1 → 6)-β-D-glucoside 5″-Sodium Salt)

PDB for NP0353404 (Isopentenol 5-O-β-D-Apiuronyl(1 → 6)-β-D-glucoside 5″-Sodium Salt)

3D PDB for NP0353404 (Isopentenol 5-O-β-D-Apiuronyl(1 → 6)-β-D-glucoside 5″-Sodium Salt)

SMILES for NP0353404 (Isopentenol 5-O-β-D-Apiuronyl(1 → 6)-β-D-glucoside 5″-Sodium Salt)

INCHI for NP0353404 (Isopentenol 5-O-β-D-Apiuronyl(1 → 6)-β-D-glucoside 5″-Sodium Salt)

Structure for NP0353404 (Isopentenol 5-O-β-D-Apiuronyl(1 → 6)-β-D-glucoside 5″-Sodium Salt)

3D Structure for NP0353404 (Isopentenol 5-O-β-D-Apiuronyl(1 → 6)-β-D-glucoside 5″-Sodium Salt)