NP-MRD: Showing NP-Card for 5-hydroxy-5-(hydroxymethyl)-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate (NP0254326)

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Record Information

Version

2.0

Created at

2022-09-07 18:27:29 UTC

Updated at

2022-09-07 18:27:29 UTC

NP-MRD ID

NP0254326

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-hydroxy-5-(hydroxymethyl)-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate

Description

1-(2-Furanyl)-1-propanone, also known as 2-furyl ethyl ketone or 1-furan-2-yl-propan-1-one, belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 1-(2-Furanyl)-1-propanone is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 1-(2-Furanyl)-1-propanone has been detected, but not quantified in, a few different foods, such as cereals and cereal products, fruits, and potato. 5-hydroxy-5-(hydroxymethyl)-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate is found in Valeriana officinalis. This could make 1-(2-furanyl)-1-propanone a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061308222D          

 44 48  0  0  0  0            999 V2000
    7.0093   -3.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4088   -2.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0209   -2.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455    8.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476    1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6426    4.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470   -1.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4438    0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8480    0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2339    7.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6588    3.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 86 90  0  0  0  0  0  0  0  0999 V2000
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    6.4348    1.6761    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061308222D          

 44 48  0  0  0  0            999 V2000
    7.0093   -3.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4088   -2.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6426    4.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8130   -2.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438    0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4418    7.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    4.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8247   -1.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480    0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0442   -0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2339    7.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547    4.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4301    6.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    3.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8343    5.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253    0.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7130   -0.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472    2.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422    6.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428   -1.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8414    8.9717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549   -1.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205   -1.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8297    7.9397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0584    5.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2222    6.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668    4.1761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0305    5.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593    2.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480   -1.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4322   -0.2919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    2.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4464    5.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8460    7.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430    3.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326   -1.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078    0.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 14 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 14  1  0  0  0  0
 23 22  1  0  0  0  0
 24 15  1  0  0  0  0
 25 21  1  0  0  0  0
 26 20  1  0  0  0  0
 27  8  1  0  0  0  0
 27 15  1  0  0  0  0
 27 23  1  0  0  0  0
 28  4  1  0  0  0  0
 29  8  1  0  0  0  0
 30 13  2  0  0  0  0
 31 16  1  0  0  0  0
 32 17  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 35 20  1  0  0  0  0
 36 21  1  0  0  0  0
 37 27  1  0  0  0  0
 38  5  1  0  0  0  0
 38 24  1  0  0  0  0
 39  6  1  0  0  0  0
 39 25  1  0  0  0  0
 40  7  1  0  0  0  0
 40 26  1  0  0  0  0
 41 11  1  0  0  0  0
 41 26  1  0  0  0  0
 42 12  1  0  0  0  0
 42 25  1  0  0  0  0
 43 13  1  0  0  0  0
 43 24  1  0  0  0  0
 44 22  1  0  0  0  0
 44 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0254326

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)OC1OC=C(COC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C2C3OC3C(O)(CO)C12

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O17/c1-9(2)3-13(30)43-24-15-14(22-23(44-22)27(15,37)8-29)10(5-38-24)6-39-25-21(36)19(34)17(32)12(42-25)7-40-26-20(35)18(33)16(31)11(4-28)41-26/h5,9,11-12,14-26,28-29,31-37H,3-4,6-8H2,1-2H3

> <INCHI_KEY>
ZTHFWSGQXKJHJD-UHFFFAOYSA-N

> <FORMULA>
C27H42O17

> <MOLECULAR_WEIGHT>
638.6122

> <EXACT_MASS>
638.242199918

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
62.456136571323384

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-5-(hydroxymethyl)-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-4.366800121666666

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.293100305582838

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.833136915441061

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1172477228085276

> <JCHEM_POLAR_SURFACE_AREA>
267.0499999999999

> <JCHEM_REFRACTIVITY>
138.58949999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-5-(hydroxymethyl)-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      13.084  -6.959   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.830  -4.398   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.239  -5.032   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.658  15.682   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.774   0.951   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.929   2.877   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.533   9.064   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.128  -3.055   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.718  -5.463   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.295   1.382   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.025  14.186   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.421   7.999   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.873  -3.536   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.183   0.316   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.549  -1.179   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.503  13.756   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.942   8.430   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.870  12.260   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.830   7.365   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.757  11.195   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.196   5.869   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.647   0.430   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.064  -0.995   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.028  -1.610   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.675   5.438   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.279  11.625   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.240  -1.990   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.771  16.747   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.649  -2.625   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      11.985  -2.471   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      14.615  14.821   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.576   9.926   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      15.348  11.829   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.351   7.795   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      13.124   9.699   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.084   4.804   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.183  -3.207   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.140  -0.545   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.041   3.942   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.167  10.560   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.913  13.121   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.787   6.503   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.394  -3.106   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.121   0.222   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    9   13                                                       
CONECT    4   11   28                                                       
CONECT    5   10   38                                                       
CONECT    6   10   39                                                       
CONECT    7   12   40                                                       
CONECT    8   27   29                                                       
CONECT    9    1    2    3                                                  
CONECT   10    5    6   14                                                  
CONECT   11    4   16   41                                                  
CONECT   12    7   17   42                                                  
CONECT   13    3   30   43                                                  
CONECT   14   10   15   22                                                  
CONECT   15   14   24   27                                                  
CONECT   16   11   18   31                                                  
CONECT   17   12   19   32                                                  
CONECT   18   16   20   33                                                  
CONECT   19   17   21   34                                                  
CONECT   20   18   26   35                                                  
CONECT   21   19   25   36                                                  
CONECT   22   14   23   44                                                  
CONECT   23   22   27   44                                                  
CONECT   24   15   38   43                                                  
CONECT   25   21   39   42                                                  
CONECT   26   20   40   41                                                  
CONECT   27    8   15   23   37                                             
CONECT   28    4                                                            
CONECT   29    8                                                            
CONECT   30   13                                                            
CONECT   31   16                                                            
CONECT   32   17                                                            
CONECT   33   18                                                            
CONECT   34   19                                                            
CONECT   35   20                                                            
CONECT   36   21                                                            
CONECT   37   27                                                            
CONECT   38    5   24                                                       
CONECT   39    6   25                                                       
CONECT   40    7   26                                                       
CONECT   41   11   26                                                       
CONECT   42   12   25                                                       
CONECT   43   13   24                                                       
CONECT   44   22   23                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
1-(2-Furanyl)-propanone	HMDB
1-(2-Furyl)-1-propanone	HMDB
1-(2-Furyl)propan-1-one	HMDB
1-Furan-2-yl-propan-1-one	HMDB
2-Furyl ethyl ketone	HMDB
2-Propanoylfuran	HMDB
2-Propionylfuran	HMDB
Ethyl 2-furyl ketone	HMDB
Ethyl furyl ketone	HMDB
Ethylfurylketone	HMDB
Furyl ethyl ketone	HMDB
5-Hydroxy-5-(hydroxymethyl)-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoic acid	Generator

Chemical Formula

C₂₇H₄₂O₁₇

Average Mass

638.6122 Da

Monoisotopic Mass

638.24220 Da

IUPAC Name

5-hydroxy-5-(hydroxymethyl)-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate

Traditional Name

5-hydroxy-5-(hydroxymethyl)-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)OC1OC=C(COC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C2C3OC3C(O)(CO)C12

InChI Identifier

InChI=1S/C27H42O17/c1-9(2)3-13(30)43-24-15-14(22-23(44-22)27(15,37)8-29)10(5-38-24)6-39-25-21(36)19(34)17(32)12(42-25)7-40-26-20(35)18(33)16(31)11(4-28)41-26/h5,9,11-12,14-26,28-29,31-37H,3-4,6-8H2,1-2H3

InChI Key

ZTHFWSGQXKJHJD-UHFFFAOYSA-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
Valeriana officinalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl alkyl ketones

Alternative Parents

Substituents

Aryl alkyl ketone
Heteroaromatic compound
Furan
Oxacycle
Organoheterocyclic compound
Organic oxide
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	-1.8	ALOGPS
logP	-4.4	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	11.83	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	267.05 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	138.59 m³·mol⁻¹	ChemAxon
Polarizability	62.46 Å³	ChemAxon
Number of Rings	5	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

HMDB0040280

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB019999

KNApSAcK ID

Not Available

Chemspider ID

69124

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76662

PDB ID

Not Available

ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 5-hydroxy-5-(hydroxymethyl)-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate (NP0254326)

MOL for NP0254326 (5-hydroxy-5-(hydroxymethyl)-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate)

3D MOL for NP0254326 (5-hydroxy-5-(hydroxymethyl)-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate)

3D SDF for NP0254326 (5-hydroxy-5-(hydroxymethyl)-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate)

3D-SDF for NP0254326 (5-hydroxy-5-(hydroxymethyl)-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate)

PDB for NP0254326 (5-hydroxy-5-(hydroxymethyl)-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate)

3D PDB for NP0254326 (5-hydroxy-5-(hydroxymethyl)-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate)

SMILES for NP0254326 (5-hydroxy-5-(hydroxymethyl)-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate)

INCHI for NP0254326 (5-hydroxy-5-(hydroxymethyl)-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate)

Structure for NP0254326 (5-hydroxy-5-(hydroxymethyl)-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate)

3D Structure for NP0254326 (5-hydroxy-5-(hydroxymethyl)-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate)