NP-MRD: Showing NP-Card for 2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3-methylbut-2-enoyl)oxy]oxan-3-yl dodecanoate (NP0318245)

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Record Information

Version

2.0

Created at

2022-09-11 18:37:32 UTC

Updated at

2022-09-11 18:37:32 UTC

NP-MRD ID

NP0318245

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3-methylbut-2-enoyl)oxy]oxan-3-yl dodecanoate

Description

2-{[3,4-Dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3-methylbut-2-enoyl)oxy]oxan-3-yl dodecanoate 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. 2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3-methylbut-2-enoyl)oxy]oxan-3-yl dodecanoate is found in Physalis viscosa. 2-{[3,4-Dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3-methylbut-2-enoyl)oxy]oxan-3-yl dodecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151519082D          

 42 43  0  0  0  0            999 V2000
    5.0013   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8888   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9513   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1888   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 40 42  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004151519082D          

 42 43  0  0  0  0            999 V2000
    5.0013   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4138   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3401   -4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0075   -5.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3401   -2.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0937   -2.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2653   -1.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6522   -1.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6458   -3.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4662   -3.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2333   -3.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5688   -4.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013   -5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013   -6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -7.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -7.2849    0.0000 C   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 15 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0318245

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(=O)OC1C(OC2(CO)OC(CO)C(O)C2O)OC(CO)C(O)C1OC(=O)C=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O13/c1-4-5-6-7-8-9-10-11-12-13-21(33)39-26-25(40-22(34)14-18(2)3)23(35)19(15-30)38-28(26)42-29(17-32)27(37)24(36)20(16-31)41-29/h14,19-20,23-28,30-32,35-37H,4-13,15-17H2,1-3H3

> <INCHI_KEY>
KWJCIFYBGHTTIJ-UHFFFAOYSA-N

> <FORMULA>
C29H50O13

> <MOLECULAR_WEIGHT>
606.706

> <EXACT_MASS>
606.32514167

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
65.49094660745686

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3-methylbut-2-enoyl)oxy]oxan-3-yl dodecanoate

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
2.6746922956666648

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.906874794834131

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.037497564627875

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811050397963967

> <JCHEM_POLAR_SURFACE_AREA>
201.67

> <JCHEM_REFRACTIVITY>
147.71620000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3-methylbut-2-enoyl)oxy]oxan-3-yl dodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0       9.336  -9.597   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.106  -8.264   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.106  -5.596   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -4.263   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.106  -2.929   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.646  -2.929   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.416  -4.263   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.956  -4.263   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.726  -5.596   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.266  -5.596   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.036  -6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.266  -8.264   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      18.576  -6.930   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      19.346  -8.264   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.886  -8.264   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      21.656  -6.930   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      23.196  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.035  -8.462   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      24.281  -9.367   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      23.035  -5.398   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      24.442  -4.772   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.762  -3.266   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      23.617  -2.235   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      25.472  -5.917   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      27.004  -5.756   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      24.702  -7.250   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      25.328  -8.657   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      21.656  -9.597   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      20.886 -10.931   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.656 -12.265   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      20.886 -13.598   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      19.346 -10.931   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      18.576 -12.265   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      18.576  -9.597   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      17.036  -9.597   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      16.266 -10.931   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      17.036 -12.265   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      14.726 -10.931   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.956 -12.265   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.416 -12.265   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.726 -13.598   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   35                                                  
CONECT   16   15   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21   27                                             
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   18   28                                                  
CONECT   28   27                                                            
CONECT   29   16   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   15   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

View in JSmol

Synonyms

Value	Source
2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3-methylbut-2-enoyl)oxy]oxan-3-yl dodecanoic acid	Generator

Chemical Formula

C₂₉H₅₀O₁₃

Average Mass

606.7060 Da

Monoisotopic Mass

606.32514 Da

IUPAC Name

2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3-methylbut-2-enoyl)oxy]oxan-3-yl dodecanoate

Traditional Name

2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3-methylbut-2-enoyl)oxy]oxan-3-yl dodecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)OC1C(OC2(CO)OC(CO)C(O)C2O)OC(CO)C(O)C1OC(=O)C=C(C)C

InChI Identifier

InChI=1S/C29H50O13/c1-4-5-6-7-8-9-10-11-12-13-21(33)39-26-25(40-22(34)14-18(2)3)23(35)19(15-30)38-28(26)42-29(17-32)27(37)24(36)20(16-31)41-29/h14,19-20,23-28,30-32,35-37H,4-13,15-17H2,1-3H3

InChI Key

KWJCIFYBGHTTIJ-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
Physalis viscosa	LOTUS Database	35616633

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Saccharolipid
C-glycosyl compound
Disaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxolane
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	1.89	ALOGPS
logP	2.67	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.04	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	201.67 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	147.72 m³·mol⁻¹	ChemAxon
Polarizability	65.49 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

Not Available

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

73101229

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3-methylbut-2-enoyl)oxy]oxan-3-yl dodecanoate (NP0318245)

MOL for NP0318245 (2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3-methylbut-2-enoyl)oxy]oxan-3-yl dodecanoate)

3D MOL for NP0318245 (2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3-methylbut-2-enoyl)oxy]oxan-3-yl dodecanoate)

3D SDF for NP0318245 (2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3-methylbut-2-enoyl)oxy]oxan-3-yl dodecanoate)

3D-SDF for NP0318245 (2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3-methylbut-2-enoyl)oxy]oxan-3-yl dodecanoate)

PDB for NP0318245 (2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3-methylbut-2-enoyl)oxy]oxan-3-yl dodecanoate)

3D PDB for NP0318245 (2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3-methylbut-2-enoyl)oxy]oxan-3-yl dodecanoate)

SMILES for NP0318245 (2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3-methylbut-2-enoyl)oxy]oxan-3-yl dodecanoate)

INCHI for NP0318245 (2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3-methylbut-2-enoyl)oxy]oxan-3-yl dodecanoate)

Structure for NP0318245 (2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3-methylbut-2-enoyl)oxy]oxan-3-yl dodecanoate)

3D Structure for NP0318245 (2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3-methylbut-2-enoyl)oxy]oxan-3-yl dodecanoate)