NP-MRD: Showing NP-Card for 2-({5-[(acetyloxy)methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-[(5-methylhexanoyl)oxy]oxan-3-yl 5-methylheptanoate (NP0250696)

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Record Information

Version

1.0

Created at

2022-09-07 13:36:48 UTC

Updated at

2022-09-07 13:36:48 UTC

NP-MRD ID

NP0250696

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({5-[(acetyloxy)methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-[(5-methylhexanoyl)oxy]oxan-3-yl 5-methylheptanoate

Description

2-({5-[(Acetyloxy)methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-[(5-methylhexanoyl)oxy]oxan-3-yl 5-methylheptanoate 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-({5-[(acetyloxy)methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-[(5-methylhexanoyl)oxy]oxan-3-yl 5-methylheptanoate is found in Nicotiana gossei. 2-({5-[(Acetyloxy)methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-[(5-methylhexanoyl)oxy]oxan-3-yl 5-methylheptanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161518382D          

 43 44  0  0  0  0            999 V2000
    0.8889   -5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -3.5468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5598   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897   -3.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298   -3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9395  -10.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  8  9  2  0  0  0  0
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 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004161518382D          

 43 44  0  0  0  0            999 V2000
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    2.5091   -5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -3.5468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897   -3.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298   -3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3936   -3.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1971   -3.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1532   -2.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3929   -1.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8952   -1.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2161   -0.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7184    0.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393    1.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997    0.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2177   -1.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6897   -1.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4878   -2.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2772   -2.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699   -4.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4501   -5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201   -6.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999   -6.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699   -6.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897   -5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -6.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -7.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298   -7.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -7.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -8.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096   -9.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796  -10.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897  -10.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395  -10.7187    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
  3  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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  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
 14 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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 11 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0250696

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)CCCC(=O)OC1C(OC2(CO)OC(COC(C)=O)C(O)C2O)OC(CO)C(O)C1OC(=O)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O14/c1-6-17(4)10-8-12-22(34)41-26-25(40-21(33)11-7-9-16(2)3)23(35)19(13-30)39-28(26)43-29(15-31)27(37)24(36)20(42-29)14-38-18(5)32/h16-17,19-20,23-28,30-31,35-37H,6-15H2,1-5H3

> <INCHI_KEY>
KEESNWUYZBUFIS-UHFFFAOYSA-N

> <FORMULA>
C29H50O14

> <MOLECULAR_WEIGHT>
622.705

> <EXACT_MASS>
622.32005629

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
65.97027790111595

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({5-[(acetyloxy)methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-[(5-methylhexanoyl)oxy]oxan-3-yl 5-methylheptanoate

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.881631808999999

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.91473059703906

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.038578737454086

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811049294149496

> <JCHEM_POLAR_SURFACE_AREA>
207.73999999999998

> <JCHEM_REFRACTIVITY>
146.78660000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({5-[(acetyloxy)methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-[(5-methylhexanoyl)oxy]oxan-3-yl 5-methylheptanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       1.659 -10.404   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.180  -9.531   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.684 -10.986   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.188  -8.367   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.700  -8.658   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.708  -7.494   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.220  -7.785   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.229  -6.621   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.725  -9.240   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.237  -9.531   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.245  -8.367   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.741  -6.912   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.749  -5.748   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.801  -6.872   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      15.301  -6.523   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      11.486  -4.867   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.933  -3.393   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.004  -2.165   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.603  -0.746   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.674   0.482   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.273   1.901   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.146   0.291   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.473  -3.363   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.354  -2.100   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      13.977  -4.819   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      15.451  -5.266   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      13.757  -8.658   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.261 -10.113   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.774 -10.404   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.278 -11.859   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.253 -11.277   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.757 -12.732   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.741 -10.986   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.733 -12.150   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      11.237 -13.605   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.749 -13.897   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.229 -14.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.733 -16.225   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.725 -17.389   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.229 -18.844   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.741 -19.135   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.220 -20.008   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   34                                                  
CONECT   12   11   13   28                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17   26                                             
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   18   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   14   27                                                  
CONECT   27   26                                                            
CONECT   28   12   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   11   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

View in JSmol

Synonyms

Value	Source
2-({5-[(acetyloxy)methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-[(5-methylhexanoyl)oxy]oxan-3-yl 5-methylheptanoic acid	Generator

Chemical Formula

C₂₉H₅₀O₁₄

Average Mass

622.7050 Da

Monoisotopic Mass

622.32006 Da

IUPAC Name

2-({5-[(acetyloxy)methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-[(5-methylhexanoyl)oxy]oxan-3-yl 5-methylheptanoate

Traditional Name

2-({5-[(acetyloxy)methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-[(5-methylhexanoyl)oxy]oxan-3-yl 5-methylheptanoate

CAS Registry Number

Not Available

SMILES

CCC(C)CCCC(=O)OC1C(OC2(CO)OC(COC(C)=O)C(O)C2O)OC(CO)C(O)C1OC(=O)CCCC(C)C

InChI Identifier

InChI=1S/C29H50O14/c1-6-17(4)10-8-12-22(34)41-26-25(40-21(33)11-7-9-16(2)3)23(35)19(13-30)39-28(26)43-29(15-31)27(37)24(36)20(42-29)14-38-18(5)32/h16-17,19-20,23-28,30-31,35-37H,6-15H2,1-5H3

InChI Key

KEESNWUYZBUFIS-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
Nicotiana gossei	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
Tricarboxylic acid or derivatives
Ketal
Fatty acid ester
Fatty acyl
Oxane
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Primary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
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	1.57	ALOGPS
logP	1.88	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	12.04	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	207.74 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	146.79 m³·mol⁻¹	ChemAxon
Polarizability	65.97 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-({5-[(acetyloxy)methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-[(5-methylhexanoyl)oxy]oxan-3-yl 5-methylheptanoate (NP0250696)

MOL for NP0250696 (2-({5-[(acetyloxy)methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-[(5-methylhexanoyl)oxy]oxan-3-yl 5-methylheptanoate)

3D MOL for NP0250696 (2-({5-[(acetyloxy)methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-[(5-methylhexanoyl)oxy]oxan-3-yl 5-methylheptanoate)

3D SDF for NP0250696 (2-({5-[(acetyloxy)methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-[(5-methylhexanoyl)oxy]oxan-3-yl 5-methylheptanoate)

3D-SDF for NP0250696 (2-({5-[(acetyloxy)methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-[(5-methylhexanoyl)oxy]oxan-3-yl 5-methylheptanoate)

PDB for NP0250696 (2-({5-[(acetyloxy)methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-[(5-methylhexanoyl)oxy]oxan-3-yl 5-methylheptanoate)

3D PDB for NP0250696 (2-({5-[(acetyloxy)methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-[(5-methylhexanoyl)oxy]oxan-3-yl 5-methylheptanoate)

SMILES for NP0250696 (2-({5-[(acetyloxy)methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-[(5-methylhexanoyl)oxy]oxan-3-yl 5-methylheptanoate)

INCHI for NP0250696 (2-({5-[(acetyloxy)methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-[(5-methylhexanoyl)oxy]oxan-3-yl 5-methylheptanoate)

Structure for NP0250696 (2-({5-[(acetyloxy)methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-[(5-methylhexanoyl)oxy]oxan-3-yl 5-methylheptanoate)

3D Structure for NP0250696 (2-({5-[(acetyloxy)methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-[(5-methylhexanoyl)oxy]oxan-3-yl 5-methylheptanoate)