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Showing metabocard for (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside] (HMDB0035344)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:18:40 UTC
Update Date2022-03-07 02:54:28 UTC
HMDB IDHMDB0035344
Secondary Accession Numbers
  • HMDB35344
Metabolite Identification
Common Name(3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside]
Description(3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside] belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Based on a literature review a significant number of articles have been published on (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside].
Structure
Data?1563862704
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035344 ((3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside])


  Mrv0541 02241212062D          

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M  END
Download

3D MOL for HMDB0035344 ((3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside])

HMDB0035344
     RDKit          3D
(3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->...
148154  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for HMDB0035344 ((3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside])


  Mrv0541 02241212062D          

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 61 67  1  0  0  0  0
 62 63  1  0  0  0  0
 62 66  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 64 68  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035344

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(COC3OC(CO)C(O)C(O)C3O)OC(OC3CCC4C(=CCC5C6(C)CC(O)C(C(C)(O)C(O)CCC(C)(C)O)C6(C)CC(=O)C45C)C3(C)C)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H80O20/c1-20-30(53)32(55)36(59)41(64-20)68-38-25(19-63-40-35(58)33(56)31(54)24(18-49)65-40)66-42(37(60)34(38)57)67-29-13-11-22-21(44(29,4)5)10-12-26-45(6)16-23(50)39(46(45,7)17-28(52)47(22,26)8)48(9,62)27(51)14-15-43(2,3)61/h10,20,22-27,29-42,49-51,53-62H,11-19H2,1-9H3

> <INCHI_KEY>
SDJJKTYFMLJFRO-UHFFFAOYSA-N

> <FORMULA>
C48H80O20

> <MOLECULAR_WEIGHT>
977.1368

> <EXACT_MASS>
976.524295

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
103.33498365471155

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[3,4-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-13-hydroxy-1,6,6,11,15-pentamethyl-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-17-one

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
-1.9833578216666663

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.205912544758574

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.759511820046106

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826089009605

> <JCHEM_POLAR_SURFACE_AREA>
335.44

> <JCHEM_REFRACTIVITY>
236.80110000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[3,4-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-13-hydroxy-1,6,6,11,15-pentamethyl-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-17-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0035344 ((3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside])

HMDB0035344
     RDKit          3D
(3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->...
148154  0  0  0  0  0  0  0  0999 V2000
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 32 33  1  0
 32 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 47 50  1  0
 39 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 28 56  1  0
 56 57  1  0
 56 58  1  0
 22 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
  4 63  1  0
 63 64  1  0
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 65 66  1  0
 65 67  1  0
 67 68  1  0
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 61  6  1  0
 19 10  1  0
 56 24  1  0
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  1 70  1  0
  1 71  1  0
  2 72  1  0
  4 73  1  0
  6 74  1  0
  7 75  1  0
  8 76  1  0
  8 77  1  0
 10 78  1  0
 12 79  1  0
 13 80  1  0
 13 81  1  0
 14 82  1  0
 15 83  1  0
 16 84  1  0
 17 85  1  0
 18 86  1  0
 19 87  1  0
 20 88  1  0
 22 89  1  0
 24 90  1  0
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 25 92  1  0
 26 93  1  0
 26 94  1  0
 27 95  1  0
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 64144  1  0
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 66146  1  0
 67147  1  0
 68148  1  0
M  END
Download

PDB for HMDB0035344 ((3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside])

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.622   3.913   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.622   2.372   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.289   1.601   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.042   2.372   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.042   3.913   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.289   4.681   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.375   1.601   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.705   2.372   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.705   3.913   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.375   4.681   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.033   4.681   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.033   6.215   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.705   6.980   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.375   6.215   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.490   4.209   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.386   5.449   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.490   6.685   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.490   8.226   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.823   8.994   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.156   8.226   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.489   8.994   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.822   8.226   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.155   8.994   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.823  10.535   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.157   8.994   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.490   9.767   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.822   6.685   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.155   7.456   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.928   5.449   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.033   7.756   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.033   3.140   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.042   6.980   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.375   3.140   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.059   0.268   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.479   0.268   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.958   1.601   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.356   0.112   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.841  -0.299   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.228  -1.792   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.132  -2.873   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.649  -2.465   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.264  -0.977   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.777  -0.572   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.550  -3.546   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -4.519  -4.365   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -6.713  -2.203   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -7.812  -1.121   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -9.148  -0.350   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -9.148   1.190   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -10.484   1.961   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -11.820   1.190   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -11.820  -0.350   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -10.484  -1.121   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -10.484  -2.662   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -13.155  -1.121   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -13.155   1.961   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -10.484   3.502   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -11.820   4.273   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -4.519  -5.907   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -5.855  -6.680   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -5.855  -8.223   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -4.519  -8.994   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -3.186  -8.223   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -3.186  -6.680   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -1.850  -8.994   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -4.519 -10.535   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -7.191  -8.994   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -1.850  -5.912   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   36                                                  
CONECT    3    2    4   34   35                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14   33                                             
CONECT   11    9   12   15   31                                             
CONECT   12   11   13   17   30                                             
CONECT   13   12   14                                                       
CONECT   14   10   13   32                                                  
CONECT   15   11   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   12   16   18                                                  
CONECT   18   17   19   25   26                                             
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27   28                                             
CONECT   23   22                                                            
CONECT   24   19                                                            
CONECT   25   18                                                            
CONECT   26   18                                                            
CONECT   27   22                                                            
CONECT   28   22                                                            
CONECT   29   16                                                            
CONECT   30   12                                                            
CONECT   31   11                                                            
CONECT   32   14                                                            
CONECT   33   10                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    2   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   44                                                  
CONECT   42   37   41   43                                                  
CONECT   43   42                                                            
CONECT   44   41                                                            
CONECT   45   40   59                                                       
CONECT   46   39   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   57                                                  
CONECT   51   50   52   56                                                  
CONECT   52   51   53   55                                                  
CONECT   53   48   52   54                                                  
CONECT   54   53                                                            
CONECT   55   52                                                            
CONECT   56   51                                                            
CONECT   57   50   58                                                       
CONECT   58   57                                                            
CONECT   59   45   60   64                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   67                                                  
CONECT   62   61   63   66                                                  
CONECT   63   62   64   65                                                  
CONECT   64   59   63   68                                                  
CONECT   65   63                                                            
CONECT   66   62                                                            
CONECT   67   61                                                            
CONECT   68   64                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  148    0
END
Download

3D PDB for HMDB0035344 ((3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside])

COMPND    HMDB0035344
HETATM    1  C1  UNL     1      -9.260   1.580   3.909  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.697   0.371   3.117  1.00  0.00           C  
HETATM    3  O1  UNL     1      -8.697  -0.126   2.287  1.00  0.00           O  
HETATM    4  C3  UNL     1      -8.127   0.885   1.517  1.00  0.00           C  
HETATM    5  O2  UNL     1      -7.156   0.268   0.722  1.00  0.00           O  
HETATM    6  C4  UNL     1      -5.890   0.651   1.066  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.118   1.356  -0.037  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.878   0.499  -1.217  1.00  0.00           C  
HETATM    9  O3  UNL     1      -6.013   0.063  -1.890  1.00  0.00           O  
HETATM   10  C7  UNL     1      -5.645  -0.762  -2.958  1.00  0.00           C  
HETATM   11  O4  UNL     1      -6.089  -2.043  -2.686  1.00  0.00           O  
HETATM   12  C8  UNL     1      -7.456  -2.082  -2.420  1.00  0.00           C  
HETATM   13  C9  UNL     1      -7.822  -3.504  -2.116  1.00  0.00           C  
HETATM   14  O5  UNL     1      -7.121  -3.974  -1.008  1.00  0.00           O  
HETATM   15  C10 UNL     1      -8.262  -1.498  -3.557  1.00  0.00           C  
HETATM   16  O6  UNL     1      -9.090  -2.516  -4.034  1.00  0.00           O  
HETATM   17  C11 UNL     1      -7.372  -1.066  -4.706  1.00  0.00           C  
HETATM   18  O7  UNL     1      -7.075  -2.171  -5.521  1.00  0.00           O  
HETATM   19  C12 UNL     1      -6.145  -0.327  -4.286  1.00  0.00           C  
HETATM   20  O8  UNL     1      -6.278   1.057  -4.404  1.00  0.00           O  
HETATM   21  O9  UNL     1      -3.934   1.789   0.571  1.00  0.00           O  
HETATM   22  C13 UNL     1      -3.070   0.732   0.782  1.00  0.00           C  
HETATM   23  O10 UNL     1      -1.890   1.184   1.382  1.00  0.00           O  
HETATM   24  C14 UNL     1      -0.794   1.042   0.585  1.00  0.00           C  
HETATM   25  C15 UNL     1       0.169   0.058   1.236  1.00  0.00           C  
HETATM   26  C16 UNL     1       1.318  -0.291   0.269  1.00  0.00           C  
HETATM   27  C17 UNL     1       1.680   0.926  -0.522  1.00  0.00           C  
HETATM   28  C18 UNL     1       1.340   2.078   0.371  1.00  0.00           C  
HETATM   29  C19 UNL     1       2.257   2.667   1.075  1.00  0.00           C  
HETATM   30  C20 UNL     1       3.657   2.236   1.036  1.00  0.00           C  
HETATM   31  C21 UNL     1       4.092   1.659  -0.282  1.00  0.00           C  
HETATM   32  C22 UNL     1       3.041   1.032  -1.097  1.00  0.00           C  
HETATM   33  C23 UNL     1       2.835   1.942  -2.362  1.00  0.00           C  
HETATM   34  C24 UNL     1       3.535  -0.230  -1.674  1.00  0.00           C  
HETATM   35  O11 UNL     1       2.782  -1.209  -1.702  1.00  0.00           O  
HETATM   36  C25 UNL     1       4.905  -0.267  -2.197  1.00  0.00           C  
HETATM   37  C26 UNL     1       5.978   0.276  -1.245  1.00  0.00           C  
HETATM   38  C27 UNL     1       6.659   1.361  -1.975  1.00  0.00           C  
HETATM   39  C28 UNL     1       6.787  -0.893  -0.771  1.00  0.00           C  
HETATM   40  C29 UNL     1       8.164  -1.072  -1.242  1.00  0.00           C  
HETATM   41  C30 UNL     1       8.104  -1.216  -2.796  1.00  0.00           C  
HETATM   42  O12 UNL     1       9.121  -0.145  -1.042  1.00  0.00           O  
HETATM   43  C31 UNL     1       8.693  -2.425  -0.813  1.00  0.00           C  
HETATM   44  O13 UNL     1       9.742  -2.793  -1.735  1.00  0.00           O  
HETATM   45  C32 UNL     1       9.387  -2.513   0.495  1.00  0.00           C  
HETATM   46  C33 UNL     1      10.633  -1.737   0.698  1.00  0.00           C  
HETATM   47  C34 UNL     1      11.123  -2.055   2.123  1.00  0.00           C  
HETATM   48  C35 UNL     1      12.395  -1.299   2.416  1.00  0.00           C  
HETATM   49  C36 UNL     1      10.097  -1.761   3.162  1.00  0.00           C  
HETATM   50  O14 UNL     1      11.448  -3.417   2.140  1.00  0.00           O  
HETATM   51  C37 UNL     1       6.505  -1.057   0.685  1.00  0.00           C  
HETATM   52  O15 UNL     1       6.211  -2.387   1.050  1.00  0.00           O  
HETATM   53  C38 UNL     1       5.112  -0.388   0.811  1.00  0.00           C  
HETATM   54  C39 UNL     1       5.321   0.837  -0.017  1.00  0.00           C  
HETATM   55  C40 UNL     1       6.222   1.737   0.806  1.00  0.00           C  
HETATM   56  C41 UNL     1      -0.116   2.408   0.428  1.00  0.00           C  
HETATM   57  C42 UNL     1      -0.347   3.301   1.602  1.00  0.00           C  
HETATM   58  C43 UNL     1      -0.473   3.064  -0.886  1.00  0.00           C  
HETATM   59  C44 UNL     1      -3.646  -0.351   1.614  1.00  0.00           C  
HETATM   60  O16 UNL     1      -2.988  -1.561   1.267  1.00  0.00           O  
HETATM   61  C45 UNL     1      -5.116  -0.552   1.565  1.00  0.00           C  
HETATM   62  O17 UNL     1      -5.465  -1.704   0.816  1.00  0.00           O  
HETATM   63  C46 UNL     1      -9.109   1.634   0.687  1.00  0.00           C  
HETATM   64  O18 UNL     1      -8.629   2.938   0.490  1.00  0.00           O  
HETATM   65  C47 UNL     1     -10.492   1.707   1.190  1.00  0.00           C  
HETATM   66  O19 UNL     1     -10.834   2.977   1.708  1.00  0.00           O  
HETATM   67  C48 UNL     1     -10.875   0.696   2.211  1.00  0.00           C  
HETATM   68  O20 UNL     1     -11.229  -0.487   1.570  1.00  0.00           O  
HETATM   69  H1  UNL     1      -8.322   1.357   4.415  1.00  0.00           H  
HETATM   70  H2  UNL     1     -10.035   1.726   4.716  1.00  0.00           H  
HETATM   71  H3  UNL     1      -9.179   2.495   3.289  1.00  0.00           H  
HETATM   72  H4  UNL     1      -9.981  -0.414   3.827  1.00  0.00           H  
HETATM   73  H5  UNL     1      -7.633   1.562   2.241  1.00  0.00           H  
HETATM   74  H6  UNL     1      -5.955   1.366   1.901  1.00  0.00           H  
HETATM   75  H7  UNL     1      -5.688   2.244  -0.323  1.00  0.00           H  
HETATM   76  H8  UNL     1      -4.394  -0.460  -0.842  1.00  0.00           H  
HETATM   77  H9  UNL     1      -4.176   0.909  -1.962  1.00  0.00           H  
HETATM   78  H10 UNL     1      -4.519  -0.837  -2.973  1.00  0.00           H  
HETATM   79  H11 UNL     1      -7.639  -1.473  -1.514  1.00  0.00           H  
HETATM   80  H12 UNL     1      -7.552  -4.187  -2.959  1.00  0.00           H  
HETATM   81  H13 UNL     1      -8.900  -3.662  -1.911  1.00  0.00           H  
HETATM   82  H14 UNL     1      -7.599  -4.761  -0.625  1.00  0.00           H  
HETATM   83  H15 UNL     1      -8.896  -0.660  -3.249  1.00  0.00           H  
HETATM   84  H16 UNL     1      -9.205  -2.387  -5.008  1.00  0.00           H  
HETATM   85  H17 UNL     1      -7.973  -0.371  -5.332  1.00  0.00           H  
HETATM   86  H18 UNL     1      -7.213  -3.029  -5.046  1.00  0.00           H  
HETATM   87  H19 UNL     1      -5.347  -0.601  -5.038  1.00  0.00           H  
HETATM   88  H20 UNL     1      -6.748   1.260  -5.262  1.00  0.00           H  
HETATM   89  H21 UNL     1      -2.718   0.296  -0.199  1.00  0.00           H  
HETATM   90  H22 UNL     1      -1.048   0.672  -0.420  1.00  0.00           H  
HETATM   91  H23 UNL     1      -0.374  -0.870   1.424  1.00  0.00           H  
HETATM   92  H24 UNL     1       0.554   0.472   2.170  1.00  0.00           H  
HETATM   93  H25 UNL     1       2.107  -0.683   0.930  1.00  0.00           H  
HETATM   94  H26 UNL     1       0.935  -1.122  -0.356  1.00  0.00           H  
HETATM   95  H27 UNL     1       0.926   0.964  -1.369  1.00  0.00           H  
HETATM   96  H28 UNL     1       2.001   3.524   1.733  1.00  0.00           H  
HETATM   97  H29 UNL     1       3.844   1.518   1.880  1.00  0.00           H  
HETATM   98  H30 UNL     1       4.291   3.153   1.228  1.00  0.00           H  
HETATM   99  H31 UNL     1       4.492   2.560  -0.860  1.00  0.00           H  
HETATM  100  H32 UNL     1       2.053   1.507  -3.007  1.00  0.00           H  
HETATM  101  H33 UNL     1       3.792   2.100  -2.846  1.00  0.00           H  
HETATM  102  H34 UNL     1       2.473   2.945  -2.014  1.00  0.00           H  
HETATM  103  H35 UNL     1       4.922   0.238  -3.184  1.00  0.00           H  
HETATM  104  H36 UNL     1       5.097  -1.365  -2.414  1.00  0.00           H  
HETATM  105  H37 UNL     1       6.105   1.632  -2.936  1.00  0.00           H  
HETATM  106  H38 UNL     1       7.726   1.309  -2.151  1.00  0.00           H  
HETATM  107  H39 UNL     1       6.527   2.322  -1.386  1.00  0.00           H  
HETATM  108  H40 UNL     1       6.264  -1.840  -1.205  1.00  0.00           H  
HETATM  109  H41 UNL     1       7.204  -0.712  -3.169  1.00  0.00           H  
HETATM  110  H42 UNL     1       8.970  -0.720  -3.274  1.00  0.00           H  
HETATM  111  H43 UNL     1       8.144  -2.266  -3.104  1.00  0.00           H  
HETATM  112  H44 UNL     1       8.997   0.565  -0.407  1.00  0.00           H  
HETATM  113  H45 UNL     1       7.959  -3.242  -0.904  1.00  0.00           H  
HETATM  114  H46 UNL     1       9.817  -3.798  -1.669  1.00  0.00           H  
HETATM  115  H47 UNL     1       8.758  -2.379   1.401  1.00  0.00           H  
HETATM  116  H48 UNL     1       9.701  -3.611   0.585  1.00  0.00           H  
HETATM  117  H49 UNL     1      11.450  -2.186   0.052  1.00  0.00           H  
HETATM  118  H50 UNL     1      10.655  -0.684   0.507  1.00  0.00           H  
HETATM  119  H51 UNL     1      12.123  -0.344   2.909  1.00  0.00           H  
HETATM  120  H52 UNL     1      12.974  -1.923   3.157  1.00  0.00           H  
HETATM  121  H53 UNL     1      13.004  -1.172   1.506  1.00  0.00           H  
HETATM  122  H54 UNL     1      10.575  -1.539   4.136  1.00  0.00           H  
HETATM  123  H55 UNL     1       9.456  -0.871   2.924  1.00  0.00           H  
HETATM  124  H56 UNL     1       9.410  -2.624   3.326  1.00  0.00           H  
HETATM  125  H57 UNL     1      11.081  -3.806   2.957  1.00  0.00           H  
HETATM  126  H58 UNL     1       7.154  -0.533   1.371  1.00  0.00           H  
HETATM  127  H59 UNL     1       6.067  -2.401   2.029  1.00  0.00           H  
HETATM  128  H60 UNL     1       5.027  -0.122   1.889  1.00  0.00           H  
HETATM  129  H61 UNL     1       4.339  -1.079   0.480  1.00  0.00           H  
HETATM  130  H62 UNL     1       5.867   1.733   1.889  1.00  0.00           H  
HETATM  131  H63 UNL     1       7.259   1.449   0.858  1.00  0.00           H  
HETATM  132  H64 UNL     1       6.166   2.804   0.527  1.00  0.00           H  
HETATM  133  H65 UNL     1      -0.031   4.328   1.323  1.00  0.00           H  
HETATM  134  H66 UNL     1      -1.437   3.364   1.819  1.00  0.00           H  
HETATM  135  H67 UNL     1       0.195   2.922   2.487  1.00  0.00           H  
HETATM  136  H68 UNL     1       0.295   3.765  -1.214  1.00  0.00           H  
HETATM  137  H69 UNL     1      -0.632   2.303  -1.688  1.00  0.00           H  
HETATM  138  H70 UNL     1      -1.406   3.663  -0.704  1.00  0.00           H  
HETATM  139  H71 UNL     1      -3.386  -0.093   2.686  1.00  0.00           H  
HETATM  140  H72 UNL     1      -2.699  -1.994   2.103  1.00  0.00           H  
HETATM  141  H73 UNL     1      -5.492  -0.783   2.581  1.00  0.00           H  
HETATM  142  H74 UNL     1      -4.994  -2.456   1.229  1.00  0.00           H  
HETATM  143  H75 UNL     1      -9.076   1.163  -0.343  1.00  0.00           H  
HETATM  144  H76 UNL     1      -7.708   3.039   0.887  1.00  0.00           H  
HETATM  145  H77 UNL     1     -11.193   1.563   0.315  1.00  0.00           H  
HETATM  146  H78 UNL     1     -10.782   3.581   0.909  1.00  0.00           H  
HETATM  147  H79 UNL     1     -11.701   1.071   2.862  1.00  0.00           H  
HETATM  148  H80 UNL     1     -12.237  -0.512   1.602  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3   67   72
CONECT    3    4
CONECT    4    5   63   73
CONECT    5    6
CONECT    6    7   61   74
CONECT    7    8   21   75
CONECT    8    9   76   77
CONECT    9   10
CONECT   10   11   19   78
CONECT   11   12
CONECT   12   13   15   79
CONECT   13   14   80   81
CONECT   14   82
CONECT   15   16   17   83
CONECT   16   84
CONECT   17   18   19   85
CONECT   18   86
CONECT   19   20   87
CONECT   20   88
CONECT   21   22
CONECT   22   23   59   89
CONECT   23   24
CONECT   24   25   56   90
CONECT   25   26   91   92
CONECT   26   27   93   94
CONECT   27   28   32   95
CONECT   28   29   29   56
CONECT   29   30   96
CONECT   30   31   97   98
CONECT   31   32   54   99
CONECT   32   33   34
CONECT   33  100  101  102
CONECT   34   35   35   36
CONECT   36   37  103  104
CONECT   37   38   39   54
CONECT   38  105  106  107
CONECT   39   40   51  108
CONECT   40   41   42   43
CONECT   41  109  110  111
CONECT   42  112
CONECT   43   44   45  113
CONECT   44  114
CONECT   45   46  115  116
CONECT   46   47  117  118
CONECT   47   48   49   50
CONECT   48  119  120  121
CONECT   49  122  123  124
CONECT   50  125
CONECT   51   52   53  126
CONECT   52  127
CONECT   53   54  128  129
CONECT   54   55
CONECT   55  130  131  132
CONECT   56   57   58
CONECT   57  133  134  135
CONECT   58  136  137  138
CONECT   59   60   61  139
CONECT   60  140
CONECT   61   62  141
CONECT   62  142
CONECT   63   64   65  143
CONECT   64  144
CONECT   65   66   67  145
CONECT   66  146
CONECT   67   68  147
CONECT   68  148
END
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SMILES for HMDB0035344 ((3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside])

CC1OC(OC2C(COC3OC(CO)C(O)C(O)C3O)OC(OC3CCC4C(=CCC5C6(C)CC(O)C(C(C)(O)C(O)CCC(C)(C)O)C6(C)CC(=O)C45C)C3(C)C)C(O)C2O)C(O)C(O)C1O
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INCHI for HMDB0035344 ((3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside])

InChI=1S/C48H80O20/c1-20-30(53)32(55)36(59)41(64-20)68-38-25(19-63-40-35(58)33(56)31(54)24(18-49)65-40)66-42(37(60)34(38)57)67-29-13-11-22-21(44(29,4)5)10-12-26-45(6)16-23(50)39(46(45,7)17-28(52)47(22,26)8)48(9,62)27(51)14-15-43(2,3)61/h10,20,22-27,29-42,49-51,53-62H,11-19H2,1-9H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC48H80O20
Average Molecular Weight977.1368
Monoisotopic Molecular Weight976.524295
IUPAC Name5-{[3,4-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-13-hydroxy-1,6,6,11,15-pentamethyl-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-17-one
Traditional Name5-{[3,4-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-13-hydroxy-1,6,6,11,15-pentamethyl-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-17-one
CAS Registry Number251102-63-3
SMILES
CC1OC(OC2C(COC3OC(CO)C(O)C(O)C3O)OC(OC3CCC4C(=CCC5C6(C)CC(O)C(C(C)(O)C(O)CCC(C)(C)O)C6(C)CC(=O)C45C)C3(C)C)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C48H80O20/c1-20-30(53)32(55)36(59)41(64-20)68-38-25(19-63-40-35(58)33(56)31(54)24(18-49)65-40)66-42(37(60)34(38)57)67-29-13-11-22-21(44(29,4)5)10-12-26-45(6)16-23(50)39(46(45,7)17-28(52)47(22,26)8)48(9,62)27(51)14-15-43(2,3)61/h10,20,22-27,29-42,49-51,53-62H,11-19H2,1-9H3
InChI KeySDJJKTYFMLJFRO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentCucurbitacin glycosides
Alternative Parents
Substituents
  • Cucurbitacin glycoside skeleton
  • Cucurbitacin skeleton
  • Triterpenoid
  • 25-hydroxysteroid
  • Oligosaccharide
  • 22-hydroxysteroid
  • 20-hydroxysteroid
  • 16-hydroxysteroid
  • Hydroxysteroid
  • 11-oxosteroid
  • Oxosteroid
  • Delta-5-steroid
  • O-glycosyl compound
  • Glycosyl compound
  • Oxane
  • Cyclic alcohol
  • Tertiary alcohol
  • Secondary alcohol
  • Ketone
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Primary alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.78 g/LALOGPS
logP0.6ALOGPS
logP-2ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)11.76ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area335.44 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity236.8 m³·mol⁻¹ChemAxon
Polarizability103.33 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-336.06630932474
DeepCCS[M+Na]+310.08730932474
AllCCS[M+H]+297.932859911
AllCCS[M+H-H2O]+298.232859911
AllCCS[M+NH4]+297.632859911
AllCCS[M+Na]+297.532859911
AllCCS[M-H]-287.332859911
AllCCS[M+Na-2H]-294.032859911
AllCCS[M+HCOO]-301.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 5.46 minutes32390414
Predicted by Siyang on May 30, 202214.3551 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.6 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid250.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3006.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid162.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid172.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid202.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid135.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid449.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid593.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)351.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid986.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid503.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1320.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid345.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid362.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate329.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA330.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water37.8 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside] 10V, Positive-QTOFsplash10-0btl-0000510149-8fd5a6e81ba900f18afb2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside] 20V, Positive-QTOFsplash10-06ri-1201932162-fd4d4bf151e2edc953852016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside] 40V, Positive-QTOFsplash10-06ri-3201941040-86cd9792b0d01f3f3e812016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside] 10V, Negative-QTOFsplash10-0a6r-2600420149-baf7d92558daad3dcac62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside] 20V, Negative-QTOFsplash10-0bt9-2901230032-ba23ca2bdfdb02305e032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside] 40V, Negative-QTOFsplash10-0a4i-5614390000-a594c3d02125e2aa4b302016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside] 10V, Negative-QTOFsplash10-004i-0100000019-7379efcbc978d636e2632021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside] 20V, Negative-QTOFsplash10-052e-9700000485-759a326412c95f0cf9f22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside] 40V, Negative-QTOFsplash10-0a4i-9110004150-469e9818354957c453b12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside] 10V, Positive-QTOFsplash10-03di-0100100092-34e24e8e3bb2537414962021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside] 20V, Positive-QTOFsplash10-03fv-9301201154-0cdb44b0a31386a9b68b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside] 40V, Positive-QTOFsplash10-002o-9512210012-6b69b9040b619df337802021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014016
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751715
PDB IDNot Available
ChEBI ID190719
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.