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Showing NP-Card for 6-O-Oleuropeoylsucrose (NP0337230)

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Record Information
Version2.0
Created at2024-09-11 09:55:47 UTC
Updated at2024-09-11 09:55:47 UTC
NP-MRD IDNP0337230
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-O-Oleuropeoylsucrose
Description6-O-Oleuropeoylsucrose belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. 6-O-Oleuropeoylsucrose was first documented in 2021 (PMID: 34227310). Based on a literature review very few articles have been published on 6-O-Oleuropeoylsucrose.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337230 (6-O-Oleuropeoylsucrose)


  Mrv2104 05262312282D          

 35 37  0  0  0  0            999 V2000
   -5.2643   -2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9788   -2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9788   -3.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2643   -3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5498   -3.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5498   -2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2643   -4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2643   -1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5498   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9788   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2643   -0.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9788   -5.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727   -5.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696   -5.4573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3831   -6.2543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7997   -6.8376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0028   -6.6241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7893   -5.8272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9924   -5.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195   -7.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133   -7.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800   -6.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529   -4.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5498   -5.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506   -5.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686   -5.6568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2807   -6.3487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0776   -6.1352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1208   -5.3113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8127   -4.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188   -6.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149   -7.1189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478   -5.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041   -4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246   -4.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 12  2  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  6  0  0  0
 17 20  1  6  0  0  0
 16 21  1  1  0  0  0
 15 22  1  6  0  0  0
 14 23  1  1  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  6  0  0  0
 28 31  1  1  0  0  0
 27 32  1  6  0  0  0
 26 19  1  6  0  0  0
 30 33  1  0  0  0  0
 26 34  1  1  0  0  0
 34 35  1  0  0  0  0
M  END
Download

3D MOL for NP0337230 (6-O-Oleuropeoylsucrose)

Download
3D SDF for NP0337230 (6-O-Oleuropeoylsucrose)

  Mrv2104 05262312282D          

 35 37  0  0  0  0            999 V2000
   -5.2643   -2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9788   -2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9788   -3.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2643   -3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5498   -3.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5498   -2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2643   -4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2643   -1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5498   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9788   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2643   -0.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9788   -5.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727   -5.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696   -5.4573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3831   -6.2543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7997   -6.8376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0028   -6.6241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7893   -5.8272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9924   -5.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195   -7.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133   -7.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800   -6.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529   -4.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5498   -5.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506   -5.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686   -5.6568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2807   -6.3487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0776   -6.1352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1208   -5.3113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8127   -4.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188   -6.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149   -7.1189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478   -5.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041   -4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246   -4.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 12  2  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  6  0  0  0
 17 20  1  6  0  0  0
 16 21  1  1  0  0  0
 15 22  1  6  0  0  0
 14 23  1  1  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  6  0  0  0
 28 31  1  1  0  0  0
 27 32  1  6  0  0  0
 26 19  1  6  0  0  0
 30 33  1  0  0  0  0
 26 34  1  1  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337230

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)C1CCC(=CC1)C(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C22H36O13/c1-21(2,31)11-5-3-10(4-6-11)19(30)32-8-13-14(25)16(27)17(28)20(33-13)35-22(9-24)18(29)15(26)12(7-23)34-22/h3,11-18,20,23-29,31H,4-9H2,1-2H3/t11?,12-,13-,14-,15-,16+,17-,18+,20-,22+/s2

> <INCHI_KEY>
NRXDBALRMKOHET-VYPOEWHBNA-N

> <FORMULA>
C22H36O13

> <MOLECULAR_WEIGHT>
508.517

> <EXACT_MASS>
508.215591219

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
50.26429888372892

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohex-1-ene-1-carboxylate

> <JCHEM_LOGP>
-2.265040399

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.39558400344408

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.84196413490435

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8732550384943104

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999998

> <JCHEM_REFRACTIVITY>
115.46099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohex-1-ene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337230 (6-O-Oleuropeoylsucrose)
Download
PDB for NP0337230 (6-O-Oleuropeoylsucrose)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -9.827  -4.107   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.160  -4.877   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.160  -6.417   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.827  -7.187   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.493  -6.417   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.493  -4.877   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.827  -8.727   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.827  -2.567   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.493  -1.797   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.160  -1.797   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -9.827  -1.027   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0     -11.160  -9.497   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -4.429  -9.788   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.917 -10.187   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.315 -11.675   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.226 -12.764   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.739 -12.365   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.340 -10.877   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.852 -10.479   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.650 -13.454   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.625 -14.251   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -7.803 -12.073   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.005  -9.098   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.493  -9.497   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.654  -9.363   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.315 -10.559   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.524 -11.851   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.012 -11.452   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.092  -9.914   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.384  -9.076   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.208 -12.422   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.028 -13.289   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.756  -9.775   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.941  -9.153   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.473  -8.992   0.000  0.00  0.00           O+0
CONECT    1    2    6    8                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4   24   12                                                  
CONECT    8    1    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    7                                                            
CONECT   13   14   18                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   13   19                                                  
CONECT   19   18   26                                                       
CONECT   20   17                                                            
CONECT   21   16                                                            
CONECT   22   15                                                            
CONECT   23   14   24                                                       
CONECT   24    7   23                                                       
CONECT   25   26   29                                                       
CONECT   26   25   27   19   34                                             
CONECT   27   26   28   32                                                  
CONECT   28   27   29   31                                                  
CONECT   29   28   25   30                                                  
CONECT   30   29   33                                                       
CONECT   31   28                                                            
CONECT   32   27                                                            
CONECT   33   30                                                            
CONECT   34   26   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

Download
3D PDB for NP0337230 (6-O-Oleuropeoylsucrose)
Download
SMILES for NP0337230 (6-O-Oleuropeoylsucrose)
CC(C)(O)C1CCC(=CC1)C(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Download
INCHI for NP0337230 (6-O-Oleuropeoylsucrose)
InChI=1/C22H36O13/c1-21(2,31)11-5-3-10(4-6-11)19(30)32-8-13-14(25)16(27)17(28)20(33-13)35-22(9-24)18(29)15(26)12(7-23)34-22/h3,11-18,20,23-29,31H,4-9H2,1-2H3/t11?,12-,13-,14-,15-,16+,17-,18+,20-,22+/s2
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View in JSmol
SynonymsNot Available
Chemical FormulaC22H36O13
Average Mass508.5170 Da
Monoisotopic Mass508.21559 Da
IUPAC Name[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohex-1-ene-1-carboxylate
Traditional Name[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohex-1-ene-1-carboxylate
CAS Registry NumberNot Available
SMILES
CC(C)(O)C1CCC(=CC1)C(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1/C22H36O13/c1-21(2,31)11-5-3-10(4-6-11)19(30)32-8-13-14(25)16(27)17(28)20(33-13)35-22(9-24)18(29)15(26)12(7-23)34-22/h3,11-18,20,23-29,31H,4-9H2,1-2H3/t11?,12-,13-,14-,15-,16+,17-,18+,20-,22+/s2
InChI KeyNRXDBALRMKOHET-VYPOEWHBNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as saccharolipids. These are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSaccharolipids  
Sub ClassNot Available
Direct ParentSaccharolipids  
Alternative Parents
Substituents
  • Saccharolipid
    • 

  • C-glycosyl compound
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Monocyclic monoterpenoid
    • 

  • Monoterpenoid
    • 

  • P-menthane monoterpenoid
    • 

  • Ketal
    • 

  • Oxane
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Tertiary alcohol
    • 

  • Tetrahydrofuran
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Primary alcohol
    • 

  • Organic oxygen compound
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.3ChemAxon
pKa (Strongest Acidic)11.84ChemAxon
pKa (Strongest Basic)-0.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area215.83 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity115.46 m³·mol⁻¹ChemAxon
Polarizability50.26 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Shen S, Yang Y, Wang J, Chen X, Liu T, Zhuo Q: [Analysis of differences between unifloral honeys from different botanical origins based on non-targeted metabolomics by ultra-high performance liquid chromatography-quadrupole time-of-flight mass spectrometry]. Se Pu. 2021 Mar;39(3):291-300. doi: 10.3724/SP.J.1123.2020.06029. [PubMed:34227310  ]