NP-MRD: Showing NP-Card for 1-(2,4-dihydroxy-6-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethanone (NP0288592)

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Record Information

Version

2.0

Created at

2022-09-09 18:21:26 UTC

Updated at

2022-09-09 18:21:27 UTC

NP-MRD ID

NP0288592

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(2,4-dihydroxy-6-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethanone

Description

6'-Methoxypolygoacetophenoside belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine. 1-(2,4-dihydroxy-6-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethanone is found in Crocus sativus. 6'-Methoxypolygoacetophenoside is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061308292D          

 25 26  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 14 11  2  0  0  0  0
 15 13  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  2  0  0  0  0
 18  6  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23  2  1  0  0  0  0
 23  7  1  0  0  0  0
 24  8  1  0  0  0  0
 24 15  1  0  0  0  0
 25 14  1  0  0  0  0
 25 15  1  0  0  0  0
M  END

     RDKit          3D

 45 46  0  0  0  0  0  0  0  0999 V2000
    5.2020    2.1663   -1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    0.9843   -0.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    0.5791   -0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639    1.3337   -1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481    0.9405   -1.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214    1.7609   -2.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674   -0.2265   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609   -0.6320   -1.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058   -0.2399   -0.0138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4063    0.5957   -0.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7103    0.4178   -0.2346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5870    1.6060   -0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8784    1.3491   -0.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8110    0.1234    1.2387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1674    1.0556    2.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2526   -1.2488    1.4749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2717   -2.1804    1.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1121   -1.4840    0.5311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4728   -2.3058   -0.5453 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -0.9974   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829   -2.1507    0.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574   -0.6238   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0819   -1.4112    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5072   -0.9949    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8088   -2.4883    0.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8822    3.0861   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111    2.2347   -2.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3280    2.1300   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084    2.2513   -1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195    2.6093   -2.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527    0.3756    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1276   -0.4536   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1742    2.5355   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6514    1.7814   -1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1229    0.4197   -0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878    0.0940    1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392    1.8264    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701   -1.3651    2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271   -2.5505    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292   -2.0317    1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2789   -3.2498   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262   -2.8488    0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014   -1.7816    1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6870   -0.0368    0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9057   -0.9549   -0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 22 20  1  0
 20 21  1  0
 20  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7  5  1  0
  5  6  1  0
  5  4  2  0
  4  3  1  0
 18  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
 21 42  1  0
  9 31  1  1
 11 32  1  6
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  1
 15 37  1  0
 16 38  1  1
 17 39  1  0
 18 40  1  1
 19 41  1  0
  6 30  1  0
  4 29  1  0
M  END


  Mrv0541 05061308292D          

 25 26  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 14 11  2  0  0  0  0
 15 13  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  2  0  0  0  0
 18  6  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23  2  1  0  0  0  0
 23  7  1  0  0  0  0
 24  8  1  0  0  0  0
 24 15  1  0  0  0  0
 25 14  1  0  0  0  0
 25 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0288592

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C(C)=O)C(O)=C(OC2OC(CO)C(O)C(O)C2O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O10/c1-5(17)9-7(23-2)3-6(18)14(11(9)20)25-15-13(22)12(21)10(19)8(4-16)24-15/h3,8,10,12-13,15-16,18-22H,4H2,1-2H3

> <INCHI_KEY>
OCIAHNACQOUFBB-UHFFFAOYSA-N

> <FORMULA>
C15H20O10

> <MOLECULAR_WEIGHT>
360.3133

> <EXACT_MASS>
360.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
33.909830249846266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2,4-dihydroxy-6-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethan-1-one

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-1.1555419893333334

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.206686994905201

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.335900250170559

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8170944366006596

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
81.01110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,4-dihydroxy-6-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethanone

> <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      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.000  10.780   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.001  13.090   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.668  11.550   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.668   8.470   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   23                                                            
CONECT    3    6    7                                                       
CONECT    4    8   16                                                       
CONECT    5    1    9   17                                                  
CONECT    6    3   14   18                                                  
CONECT    7    3    9   23                                                  
CONECT    8    4   10   24                                                  
CONECT    9    5    7   11                                                  
CONECT   10    8   12   19                                                  
CONECT   11    9   14   20                                                  
CONECT   12   10   13   21                                                  
CONECT   13   12   15   22                                                  
CONECT   14    6   11   25                                                  
CONECT   15   13   24   25                                                  
CONECT   16    4                                                            
CONECT   17    5                                                            
CONECT   18    6                                                            
CONECT   19   10                                                            
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23    2    7                                                       
CONECT   24    8   15                                                       
CONECT   25   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₀O₁₀

Average Mass

360.3133 Da

Monoisotopic Mass

360.10565 Da

IUPAC Name

1-(2,4-dihydroxy-6-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethan-1-one

Traditional Name

1-(2,4-dihydroxy-6-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethanone

CAS Registry Number

Not Available

SMILES

COC1=C(C(C)=O)C(O)=C(OC2OC(CO)C(O)C(O)C2O)C(O)=C1

InChI Identifier

InChI=1S/C15H20O10/c1-5(17)9-7(23-2)3-6(18)14(11(9)20)25-15-13(22)12(21)10(19)8(4-16)24-15/h3,8,10,12-13,15-16,18-22H,4H2,1-2H3

InChI Key

OCIAHNACQOUFBB-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
Crocus sativus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Ceramides

Direct Parent

Phytoceramides

Alternative Parents

Substituents

N-acyl-4-hydroxysphinganine
Fatty amide
Monosaccharide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Polyol
Carboxylic acid derivative
Primary alcohol
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

a plant ceramide V (CPD-8460 )

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	ALOGPS
logP	-1.2	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	8.34	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	81.01 m³·mol⁻¹	ChemAxon
Polarizability	33.91 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0035476

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB014161

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

131751774

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(2,4-dihydroxy-6-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethanone (NP0288592)

MOL for NP0288592 (1-(2,4-dihydroxy-6-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethanone)

3D MOL for NP0288592 (1-(2,4-dihydroxy-6-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethanone)

3D SDF for NP0288592 (1-(2,4-dihydroxy-6-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethanone)

3D-SDF for NP0288592 (1-(2,4-dihydroxy-6-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethanone)

PDB for NP0288592 (1-(2,4-dihydroxy-6-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethanone)

3D PDB for NP0288592 (1-(2,4-dihydroxy-6-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethanone)

SMILES for NP0288592 (1-(2,4-dihydroxy-6-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethanone)

INCHI for NP0288592 (1-(2,4-dihydroxy-6-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethanone)

Structure for NP0288592 (1-(2,4-dihydroxy-6-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethanone)

3D Structure for NP0288592 (1-(2,4-dihydroxy-6-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethanone)