NP-MRD: Showing NP-Card for jacaglabroside A (NP0035195)

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Record Information

Version

2.0

Created at

2021-06-20 18:42:32 UTC

Updated at

2021-06-30 00:06:02 UTC

NP-MRD ID

NP0035195

Secondary Accession Numbers

None

Natural Product Identification

Common Name

jacaglabroside A

Provided By

JEOL Database JEOL Logo

Description

JACAGLABROSIDE A 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. jacaglabroside A is found in Jacaranda glabra. It was first documented in 2021 (PMID: 34125202). Based on a literature review a significant number of articles have been published on JACAGLABROSIDE A (PMID: 34122252) (PMID: 34100190) (PMID: 34098671) (PMID: 34098168).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120423D          

 88 92  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202120423D          

 88 92  0  0  0  0            999 V2000
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   -2.8043    4.6000   -1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2781    6.1452    0.9386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1593    5.0313    1.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2188    1.9609    2.1031 C   0  0  1  0  0  0  0  0  0  0  0  0
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  5  6  1  6  0  0  0
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  2  1  2  0  0  0  0
 34 35  2  0  0  0  0
 43 44  2  0  0  0  0
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 10  8  1  0  0  0  0
 36 37  2  0  0  0  0
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  8  7  1  0  0  0  0
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  7  5  1  0  0  0  0
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 45 46  2  0  0  0  0
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  8  9  2  0  0  0  0
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 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035195

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@]([H])(O[C@@]([H])(OC(=O)C([H])([H])C2(O[H])C([H])=C([H])C(=O)C([H])=C2[H])[C@]([H])(OC(=O)C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]1([H])OC(=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])OC(=O)C([H])([H])C1(O[H])C([H])=C([H])C(=O)C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H36O14/c39-26-11-15-37(46,16-12-26)21-31(43)48-23-28-33(45)34(50-29(41)19-24-7-3-1-4-8-24)35(51-30(42)20-25-9-5-2-6-10-25)36(49-28)52-32(44)22-38(47)17-13-27(40)14-18-38/h1-18,28,33-36,45-47H,19-23H2/t28-,33-,34+,35-,36+/m1/s1

> <INCHI_KEY>
SPQIICSVRHBKJU-SGJBUNNMSA-N

> <FORMULA>
C38H36O14

> <MOLECULAR_WEIGHT>
716.692

> <EXACT_MASS>
716.210505839

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
69.40536516903752

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S,5R,6S)-3-hydroxy-6-{[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy}-4,5-bis[(2-phenylacetyl)oxy]oxan-2-yl]methyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
3.042738282

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.480743645870216

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.858506443440323

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3821421164757597

> <JCHEM_POLAR_SURFACE_AREA>
209.25999999999996

> <JCHEM_REFRACTIVITY>
181.624

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5R,6S)-3-hydroxy-6-{[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy}-4,5-bis[(2-phenylacetyl)oxy]oxan-2-yl]methyl (1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0      -3.797   3.967  -1.649  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.804   4.600  -1.313  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.912   5.965  -0.752  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.817   6.636  -0.364  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.414   6.090  -0.430  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.278   6.976  -1.313  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.278   6.145   0.939  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.159   5.031   1.851  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.314   4.805   2.181  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.920   4.300   2.243  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.631   3.121   3.023  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.219   1.961   2.103  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.293   1.721   1.178  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.959   0.729   0.206  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.097   0.557  -0.656  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.977   1.040  -1.918  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.986   1.591  -2.376  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.264   0.850  -2.674  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.075   2.145  -2.768  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.325   1.823  -3.378  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.408   2.711  -1.411  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.034   3.928  -0.991  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.264   4.829  -1.878  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.807   5.890  -1.469  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.041   4.385  -3.272  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.421   3.161  -3.668  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.689  -0.626   0.882  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.260  -1.536  -0.155  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.761  -2.801  -0.117  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.488  -3.238   0.766  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.291  -3.596  -1.310  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.863  -3.076  -2.606  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.149  -3.452  -3.015  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.687  -2.952  -4.202  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.948  -2.068  -4.986  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.673  -1.677  -4.580  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.133  -2.176  -3.395  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.401  -0.476   1.956  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.480  -1.670   2.781  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.290  -2.673   2.327  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.007  -2.586   1.340  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.183  -3.876   3.238  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.382  -5.187   2.516  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.671  -5.695   2.302  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.852  -6.894   1.611  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.750  -7.594   1.125  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.465  -7.095   1.326  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.281  -5.896   2.016  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.059   0.684   2.906  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.131   0.893   3.825  0.00  0.00           O+0
HETATM   51  C   UNK     0      -0.366   4.721  -1.063  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.446   4.032  -1.461  0.00  0.00           C+0
HETATM   53  H   UNK     0      -3.907   6.385  -0.687  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.933   7.646   0.020  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.207   6.668  -1.382  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.367   6.095   0.810  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.098   7.100   1.449  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.562   2.873   3.545  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.126   3.342   3.784  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.671   2.262   1.536  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.072   1.049  -0.355  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.022   0.461  -3.671  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.854   0.052  -2.202  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.829   2.651  -3.463  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.966   2.068  -0.733  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.259   4.297   0.003  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.542   5.082  -3.935  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.228   2.857  -4.695  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.618  -0.982   1.346  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.805  -3.593  -1.328  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.585  -4.643  -1.169  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.740  -4.141  -2.414  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.682  -3.256  -4.518  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.365  -1.683  -5.913  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.097  -0.982  -5.187  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.863  -1.857  -3.091  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.383  -0.291   1.501  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.195  -3.882   3.715  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.923  -3.768   4.039  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.544  -5.155   2.661  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.855  -7.280   1.447  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.893  -8.527   0.586  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.396  -7.638   0.943  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.730  -5.517   2.155  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.825   0.413   3.499  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.329   0.033   4.240  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.606   4.260  -1.195  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.377   3.050  -1.912  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3   52    1                                                  
CONECT    3    4    2   53                                                  
CONECT    4    5    3   54                                                  
CONECT    5   51    4    6    7                                             
CONECT    6    5   55                                                       
CONECT    7    8    5   56   57                                             
CONECT    8   10    7    9                                                  
CONECT    9    8                                                            
CONECT   10   11    8                                                       
CONECT   11   10   12   58   59                                             
CONECT   12   49   13   11   60                                             
CONECT   13   12   14                                                       
CONECT   14   27   13   15   61                                             
CONECT   15   16   14                                                       
CONECT   16   15   18   17                                                  
CONECT   17   16                                                            
CONECT   18   16   19   62   63                                             
CONECT   19   18   26   21   20                                             
CONECT   20   19   64                                                       
CONECT   21   19   22   65                                                  
CONECT   22   21   23   66                                                  
CONECT   23   22   25   24                                                  
CONECT   24   23                                                            
CONECT   25   26   23   67                                                  
CONECT   26   19   25   68                                                  
CONECT   27   14   38   28   69                                             
CONECT   28   27   29                                                       
CONECT   29   31   30   28                                                  
CONECT   30   29                                                            
CONECT   31   32   29   70   71                                             
CONECT   32   37   33   31                                                  
CONECT   33   32   34   72                                                  
CONECT   34   35   33   73                                                  
CONECT   35   34   36   74                                                  
CONECT   36   35   37   75                                                  
CONECT   37   36   32   76                                                  
CONECT   38   27   49   39   77                                             
CONECT   39   38   40                                                       
CONECT   40   42   41   39                                                  
CONECT   41   40                                                            
CONECT   42   43   40   78   79                                             
CONECT   43   42   48   44                                                  
CONECT   44   43   45   80                                                  
CONECT   45   44   46   81                                                  
CONECT   46   47   45   82                                                  
CONECT   47   48   46   83                                                  
CONECT   48   47   43   84                                                  
CONECT   49   38   12   50   85                                             
CONECT   50   49   86                                                       
CONECT   51    5   52   87                                                  
CONECT   52   51    2   88                                                  
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    6                                                            
CONECT   56    7                                                            
CONECT   57    7                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   14                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   36                                                            
CONECT   76   37                                                            
CONECT   77   38                                                            
CONECT   78   42                                                            
CONECT   79   42                                                            
CONECT   80   44                                                            
CONECT   81   45                                                            
CONECT   82   46                                                            
CONECT   83   47                                                            
CONECT   84   48                                                            
CONECT   85   49                                                            
CONECT   86   50                                                            
CONECT   87   51                                                            
CONECT   88   52                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  184    0
END

RDKit          3D

88 92  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₃₆O₁₄

Average Mass

716.6920 Da

Monoisotopic Mass

716.21051 Da

IUPAC Name

[(2R,3R,4S,5R,6S)-3-hydroxy-6-{[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy}-4,5-bis[(2-phenylacetyl)oxy]oxan-2-yl]methyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate

Traditional Name

[(2R,3R,4S,5R,6S)-3-hydroxy-6-{[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy}-4,5-bis[(2-phenylacetyl)oxy]oxan-2-yl]methyl (1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])[C@]([H])(O[C@@]([H])(OC(=O)C([H])([H])C2(O[H])C([H])=C([H])C(=O)C([H])=C2[H])[C@]([H])(OC(=O)C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]1([H])OC(=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])OC(=O)C([H])([H])C1(O[H])C([H])=C([H])C(=O)C([H])=C1[H]

InChI Identifier

InChI=1S/C38H36O14/c39-26-11-15-37(46,16-12-26)21-31(43)48-23-28-33(45)34(50-29(41)19-24-7-3-1-4-8-24)35(51-30(42)20-25-9-5-2-6-10-25)36(49-28)52-32(44)22-38(47)17-13-27(40)14-18-38/h1-18,28,33-36,45-47H,19-23H2/t28-,33-,34+,35-,36+/m1/s1

InChI Key

SPQIICSVRHBKJU-SGJBUNNMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Jacaranda glabra	JEOL database	Gachet, M. S., et al, J. Nat. Prod. 73, 553 (2010)

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
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Tetracarboxylic acid or derivatives
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Tertiary alcohol
Carboxylic acid ester
Ketone
Cyclic ketone
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Aldehyde
Organooxygen compound
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	2.07	ALOGPS
logP	3.04	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	12.86	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	209.26 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	181.62 m³·mol⁻¹	ChemAxon
Polarizability	69.41 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24676779

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46211770

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gachet, M. S., et al. (2010). Gachet, M. S., et al, J. Nat. Prod. 73, 553 (2010). J. Nat. Prod..

Showing NP-Card for jacaglabroside A (NP0035195)

MOL for NP0035195 (jacaglabroside A)

3D MOL for NP0035195 (jacaglabroside A)

3D SDF for NP0035195 (jacaglabroside A)

3D-SDF for NP0035195 (jacaglabroside A)

PDB for NP0035195 (jacaglabroside A)

3D PDB for NP0035195 (jacaglabroside A)

SMILES for NP0035195 (jacaglabroside A)

INCHI for NP0035195 (jacaglabroside A)

Structure for NP0035195 (jacaglabroside A)

3D Structure for NP0035195 (jacaglabroside A)