NP-MRD: Showing NP-Card for trans-ferulic acid-4-O-β-glucoside/lavandoside (NP0331727)

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Record Information

Version

1.0

Created at

2023-07-17 20:11:33 UTC

Updated at

2024-04-19 09:49:38 UTC

NP-MRD ID

NP0331727

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trans-ferulic acid-4-O-β-glucoside/lavandoside

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 45 46  0  0  0  0  0  0  0  0999 V2000
    1.3098   -3.5038   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070   -2.2857   -0.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453   -1.0698    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6156   -1.0794    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989    0.1052    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7677    0.0682    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5212    1.1415    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9895    1.0084    0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7205    2.0165    0.6042 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6057   -0.2287    0.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    1.2648    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903    1.2571    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682    0.0585    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702    0.1744    0.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9253   -0.6896   -0.0897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6110   -0.4616   -1.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234    0.5358   -1.2983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9707    1.8982   -1.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958    2.3710   -0.8608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229    0.6511   -0.0843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3258   -0.4332   -0.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6969    0.5151    1.2109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9548    1.6431    1.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8397   -0.7231    1.1228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6991   -1.8096    0.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0534   -3.5354   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281   -4.3508   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717   -3.6546    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708   -2.0246    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.8765    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0964    2.1184    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2660   -1.0274    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1002    2.2154    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829    2.2037    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569   -1.7308   -0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2386    0.2838   -2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502    2.5912   -1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664    1.8212   -2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791    3.0558   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9511    1.6234   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0304   -0.3845    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4422    0.3485    2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583    2.4212    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285   -0.9047    2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3258   -2.6176    1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
  8  9  2  0
  5 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13  3  1  0
 24 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 15 35  1  6
 17 36  1  6
 18 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  1
 21 41  1  0
 22 42  1  1
 23 43  1  0
 24 44  1  1
 25 45  1  0
M  END


  Mrv1652309272007292D          

 25 26  0  0  0  0            999 V2000
 9994.2539 9994.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1130 9995.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8269 9995.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5430 9995.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2569 9995.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5430 9996.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.8245 9996.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.1097 9997.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.8245 9993.4891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.3949 9994.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.3949 9995.9647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.8245 9995.9643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9992.1100 9995.5518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9992.1100 9994.7268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9992.8245 9994.3145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9993.5389 9994.7268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9993.5389 9995.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3988 9995.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6844 9995.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.9699 9995.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.9699 9994.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6842 9994.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3988 9994.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6841 9993.4898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3983 9993.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
  1 21  1  0  0  0  0
 18  2  1  0  0  0  0
 16  1  1  1  0  0  0
 12  7  1  1  0  0  0
 13 11  1  6  0  0  0
 14 10  1  1  0  0  0
 15  9  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331727

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(O)=O)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20O9/c1-23-10-6-8(3-5-12(18)19)2-4-9(10)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-17,20-22H,7H2,1H3,(H,18,19)/b5-3+/t11-,13-,14+,15-,16-/m1/s1

> <INCHI_KEY>
IEMIRSXOYFWPFD-BJGSYIFTSA-N

> <FORMULA>
C16H20O9

> <MOLECULAR_WEIGHT>
356.3246

> <EXACT_MASS>
356.110732238

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.80012800525954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-0.5932184206666665

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.200014897776562

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.573304769582638

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549072026

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
83.64839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0    8655.9418656.054   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8661.2788659.134   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8662.6108658.364   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8663.9478659.134   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8665.2808658.364   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8663.9478660.675   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8653.2728660.675   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8651.9388661.445   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8653.2728654.513   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8650.6048656.054   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8650.6048659.134   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8653.2728659.133   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8651.9398658.363   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8651.9398656.823   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8653.2728656.054   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8654.6068656.823   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0    8654.6068658.363   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0    8659.9448658.363   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8658.6118659.133   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8657.2778658.363   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8657.2778656.823   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8658.6118656.054   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8659.9448656.823   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0    8658.6108654.514   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0    8659.9448653.744   0.000  0.00  0.00           C+0
CONECT    1   21   16                                                       
CONECT    2    3   18                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    8   12                                                       
CONECT    8    7                                                            
CONECT    9   15                                                            
CONECT   10   14                                                            
CONECT   11   13                                                            
CONECT   12   13   17    7                                                  
CONECT   13   12   14   11                                                  
CONECT   14   13   15   10                                                  
CONECT   15   14   16    9                                                  
CONECT   16   15   17    1                                                  
CONECT   17   12   16                                                       
CONECT   18   19   23    2                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22    1                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Value	Source
Ferulate 4-glucoside	Generator
(2E)-3-[4-(beta-D-Glucopyranosyloxy)-3-methoxyphenyl]-2-propenoic acid	PhytoBank
(2E)-3-[4-(β-D-Glucopyranosyloxy)-3-methoxyphenyl]-2-propenoic acid	PhytoBank
(E)-Ferulic acid 4-O-beta-D-glucoside	PhytoBank
(E)-Ferulic acid 4-O-β-D-glucoside	PhytoBank
Ferulic acid 4-O-glucoside	PhytoBank
Ferulic acid 4-O-beta-glucopyranoside	PhytoBank
Ferulic acid 4-O-β-glucopyranoside	PhytoBank
Lavandoside	PhytoBank
trans-4-O-beta-D-Glucopyranosylferulic acid	PhytoBank
trans-4-O-β-D-Glucopyranosylferulic acid	PhytoBank
trans-Ferulic acid 4-beta-D-glucoside	PhytoBank
trans-Ferulic acid 4-β-D-glucoside	PhytoBank
trans-Ferulic acid-4-beta-glucoside	PhytoBank
trans-Ferulic acid-4-β-glucoside	PhytoBank
trans-p-Feruloyl-beta-D-glucopyranoside	PhytoBank
trans-p-Feruloyl-β-D-glucopyranoside	PhytoBank
Ferulic acid 4-O-beta-D-glucopyranoside	PhytoBank
Ferulic acid 4-O-β-D-glucopyranoside	PhytoBank

Chemical Formula

C₁₆H₂₀O₉

Average Mass

356.3246 Da

Monoisotopic Mass

356.11073 Da

IUPAC Name

(2E)-3-(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid

Traditional Name

(2E)-3-(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(O)=O)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C16H20O9/c1-23-10-6-8(3-5-12(18)19)2-4-9(10)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-17,20-22H,7H2,1H3,(H,18,19)/b5-3+/t11-,13-,14+,15-,16-/m1/s1

InChI Key

IEMIRSXOYFWPFD-BJGSYIFTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	yupingfu424@163.com	Not Available	Not Available	2023-07-17	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	yupingfu424@163.com	Not Available	Not Available	2023-07-17	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	yupingfu424@163.com	Not Available	Not Available	2023-07-17	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	yupingfu424@163.com	Not Available	Not Available	2023-07-17	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	yupingfu424@163.com	Not Available	Not Available	2023-07-17	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 151 MHz, CD3OD, experimental)	yupingfu424@163.com	Not Available	Not Available	2023-07-17	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	yupingfu424@163.com	Not Available	Not Available	2023-07-17	View Spectrum

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

Not Available

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
Cinnamic acid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Secondary alcohol
Monocarboxylic acid or derivatives
Ether
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Acetal
Polyol
Alcohol
Carbonyl group
Organic oxide
Primary alcohol
Hydrocarbon derivative
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
logP	-0.29	ALOGPS
logP	-0.59	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.57	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	83.65 m³·mol⁻¹	ChemAxon
Polarizability	34.8 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

FDB000256

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

13916049

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for trans-ferulic acid-4-O-β-glucoside/lavandoside (NP0331727)

MOL for NP0331727 (trans-ferulic acid-4-O-β-glucoside/lavandoside)

3D MOL for NP0331727 (trans-ferulic acid-4-O-β-glucoside/lavandoside)

3D SDF for NP0331727 (trans-ferulic acid-4-O-β-glucoside/lavandoside)

3D-SDF for NP0331727 (trans-ferulic acid-4-O-β-glucoside/lavandoside)

PDB for NP0331727 (trans-ferulic acid-4-O-β-glucoside/lavandoside)

3D PDB for NP0331727 (trans-ferulic acid-4-O-β-glucoside/lavandoside)

SMILES for NP0331727 (trans-ferulic acid-4-O-β-glucoside/lavandoside)

INCHI for NP0331727 (trans-ferulic acid-4-O-β-glucoside/lavandoside)

Structure for NP0331727 (trans-ferulic acid-4-O-β-glucoside/lavandoside)

3D Structure for NP0331727 (trans-ferulic acid-4-O-β-glucoside/lavandoside)