Hmdb loader

Showing metabocard for Chinenoside I (HMDB0031748)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:10 UTC
Update Date2022-03-07 02:53:06 UTC
HMDB IDHMDB0031748
Secondary Accession Numbers
  • HMDB31748
Metabolite Identification
Common NameChinenoside I
DescriptionChinenoside I belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Based on a literature review a significant number of articles have been published on Chinenoside I.
Structure
Data?1563862165
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031748 (Chinenoside I)


  Mrv0541 05061306062D          

 72 80  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0031748 (Chinenoside I)

HMDB0031748
     RDKit          3D
Chinenoside I
152160  0  0  0  0  0  0  0  0999 V2000
    7.4313    1.5765   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5633    1.0703   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4663   -0.3479    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3131   -0.7596    0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9346   -0.7149    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2468   -1.2765    1.7638 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2383    0.4752    0.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815    0.3096   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    0.7697   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010   -0.1213   -1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0290    1.2703   -0.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5841    1.1042   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0031748 (Chinenoside I)


  Mrv0541 05061306062D          

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M  END
> <DATABASE_ID>
HMDB0031748

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC1(O)OC2CC3C4CC(=O)C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(COC2OCC(O)C(O)C2O)C(OC2OCC(O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C49H80O23/c1-19(15-64-44-40(61)36(57)35(56)30(14-50)69-44)5-10-49(63)20(2)32-29(72-49)13-24-22-12-26(51)25-11-21(6-8-47(25,3)23(22)7-9-48(24,32)4)68-46-41(62)37(58)42(71-45-39(60)34(55)28(53)17-66-45)31(70-46)18-67-43-38(59)33(54)27(52)16-65-43/h19-25,27-46,50,52-63H,5-18H2,1-4H3

> <INCHI_KEY>
JLPOKVNPMNEDMF-UHFFFAOYSA-N

> <FORMULA>
C49H80O23

> <MOLECULAR_WEIGHT>
1037.1457

> <EXACT_MASS>
1036.509038866

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
109.1147046008909

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-({3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-19-one

> <ALOGPS_LOGP>
-1.48

> <JCHEM_LOGP>
-2.5747418789999976

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.89412818966422

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.464063129271008

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726867617827805

> <JCHEM_POLAR_SURFACE_AREA>
363.13000000000017

> <JCHEM_REFRACTIVITY>
241.3215000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-({3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-19-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031748 (Chinenoside I)

HMDB0031748
     RDKit          3D
Chinenoside I
152160  0  0  0  0  0  0  0  0999 V2000
    7.4313    1.5765   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1304   -1.6361    0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9681    2.0528   -2.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4980    2.4095    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8232   -1.4069    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3633   -1.5673    2.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5704   -1.0966    1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8582    0.6378    2.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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M  END
Download

PDB for HMDB0031748 (Chinenoside I)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -3.602  -3.713   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.410  -8.557   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.398  -7.301   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.662  -7.737   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.255  -6.016   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.459  -6.962   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.867  -7.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.928  -7.131   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.337  -7.640   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.926  -5.238   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.165  -4.311   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.192  -3.409   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.893  -3.965   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.902  -9.903   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.922  -6.030   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.340 -14.915   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.937  -8.595   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.196 -10.684   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.593  -5.253   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.563  -7.024   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.078  -5.551   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.573  -4.819   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.486  -6.060   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.043  -4.989   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.635  -4.480   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.723  -3.239   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.253 -16.156   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.849  -9.836   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.563  -4.742   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.910  -8.363   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.814  -9.274   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.892  -6.247   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.783 -15.986   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.230 -11.246   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.248  -7.601   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.257  -6.061   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.963  -7.694   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.402 -14.576   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.700 -11.416   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.928  -5.283   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.051  -6.453   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.345  -9.104   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.489 -13.335   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.590  -6.046   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.788 -10.175   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.520  -6.622   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.016  -5.890   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.424  -6.399   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.412  -6.000   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -7.564 -10.665   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       9.341  -1.829   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      12.634 -17.566   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      23.379  -9.666   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      15.695 -17.227   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      22.143 -12.487   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -11.578  -8.378   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -11.595  -5.298   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      18.494  -7.524   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      16.932 -14.406   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      19.081 -12.826   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -8.936  -3.743   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      16.669  -5.042   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -0.486  -7.251   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -6.260  -5.268   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      12.959 -13.505   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      19.406  -8.765   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      15.108 -11.925   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      13.608  -5.382   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -7.581  -7.586   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      13.902  -8.033   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      17.257 -10.345   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       1.031  -4.590   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   47                                                            
CONECT    4   48                                                            
CONECT    5   10   19                                                       
CONECT    6    8   21                                                       
CONECT    7    9   23                                                       
CONECT    8    6   47                                                       
CONECT    9    7   48                                                       
CONECT   10    5   49                                                       
CONECT   11   21   25                                                       
CONECT   12   22   26                                                       
CONECT   13   24   29                                                       
CONECT   14   30   50                                                       
CONECT   15   19   64                                                       
CONECT   16   27   65                                                       
CONECT   17   28   66                                                       
CONECT   18   31   67                                                       
CONECT   19    1    5   15                                                  
CONECT   20    2   32   49                                                  
CONECT   21    6   11   68                                                  
CONECT   22   12   23   24                                                  
CONECT   23    7   22   47                                                  
CONECT   24   13   22   48                                                  
CONECT   25   11   26   47                                                  
CONECT   26   12   25   51                                                  
CONECT   27   16   33   52                                                  
CONECT   28   17   34   53                                                  
CONECT   29   13   32   72                                                  
CONECT   30   14   35   69                                                  
CONECT   31   18   42   70                                                  
CONECT   32   20   29   48                                                  
CONECT   33   27   38   54                                                  
CONECT   34   28   39   55                                                  
CONECT   35   30   36   56                                                  
CONECT   36   35   40   57                                                  
CONECT   37   41   42   58                                                  
CONECT   38   33   43   59                                                  
CONECT   39   34   45   60                                                  
CONECT   40   36   44   61                                                  
CONECT   41   37   46   62                                                  
CONECT   42   31   37   71                                                  
CONECT   43   38   65   67                                                  
CONECT   44   40   64   69                                                  
CONECT   45   39   66   71                                                  
CONECT   46   41   68   70                                                  
CONECT   47    3    8   23   25                                             
CONECT   48    4    9   24   32                                             
CONECT   49   10   20   63   72                                             
CONECT   50   14                                                            
CONECT   51   26                                                            
CONECT   52   27                                                            
CONECT   53   28                                                            
CONECT   54   33                                                            
CONECT   55   34                                                            
CONECT   56   35                                                            
CONECT   57   36                                                            
CONECT   58   37                                                            
CONECT   59   38                                                            
CONECT   60   39                                                            
CONECT   61   40                                                            
CONECT   62   41                                                            
CONECT   63   49                                                            
CONECT   64   15   44                                                       
CONECT   65   16   43                                                       
CONECT   66   17   45                                                       
CONECT   67   18   43                                                       
CONECT   68   21   46                                                       
CONECT   69   30   44                                                       
CONECT   70   31   46                                                       
CONECT   71   42   45                                                       
CONECT   72   29   49                                                       
MASTER        0    0    0    0    0    0    0    0   72    0  160    0
END
Download

3D PDB for HMDB0031748 (Chinenoside I)

COMPND    HMDB0031748
HETATM    1  C1  UNL     1       7.431   1.577  -1.148  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.563   1.070  -0.267  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.466  -0.348   0.126  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.313  -0.760   0.919  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.935  -0.715   0.602  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.247  -1.277   1.764  1.00  0.00           O  
HETATM    7  O2  UNL     1       5.238   0.475   0.436  1.00  0.00           O  
HETATM    8  C6  UNL     1       4.282   0.310  -0.490  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.884   0.770  -0.257  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.201  -0.121  -1.324  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.740  -0.219  -1.089  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.095   1.108  -0.918  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.065   1.102  -0.010  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.036   1.762  -0.263  1.00  0.00           O  
HETATM   15  C12 UNL     1      -0.980   0.252   1.219  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.173   0.400   2.091  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.351  -0.449   1.790  1.00  0.00           C  
HETATM   18  O4  UNL     1      -4.457   0.242   1.288  1.00  0.00           O  
HETATM   19  C15 UNL     1      -5.548   0.269   2.136  1.00  0.00           C  
HETATM   20  O5  UNL     1      -6.645  -0.433   1.719  1.00  0.00           O  
HETATM   21  C16 UNL     1      -7.489   0.145   0.806  1.00  0.00           C  
HETATM   22  C17 UNL     1      -7.384  -0.470  -0.561  1.00  0.00           C  
HETATM   23  O6  UNL     1      -7.668  -1.832  -0.591  1.00  0.00           O  
HETATM   24  C18 UNL     1      -8.937  -2.173  -0.210  1.00  0.00           C  
HETATM   25  O7  UNL     1      -8.936  -3.060   0.890  1.00  0.00           O  
HETATM   26  C19 UNL     1     -10.123  -2.867   1.570  1.00  0.00           C  
HETATM   27  C20 UNL     1     -11.287  -2.574   0.634  1.00  0.00           C  
HETATM   28  O8  UNL     1     -12.418  -3.137   1.218  1.00  0.00           O  
HETATM   29  C21 UNL     1     -11.078  -3.236  -0.709  1.00  0.00           C  
HETATM   30  O9  UNL     1     -11.194  -4.620  -0.498  1.00  0.00           O  
HETATM   31  C22 UNL     1      -9.714  -2.919  -1.302  1.00  0.00           C  
HETATM   32  O10 UNL     1      -9.862  -2.057  -2.360  1.00  0.00           O  
HETATM   33  C23 UNL     1      -7.335   1.636   0.688  1.00  0.00           C  
HETATM   34  O11 UNL     1      -8.445   2.169   0.099  1.00  0.00           O  
HETATM   35  C24 UNL     1      -8.276   2.900  -1.040  1.00  0.00           C  
HETATM   36  O12 UNL     1      -8.925   2.416  -2.170  1.00  0.00           O  
HETATM   37  C25 UNL     1     -10.279   2.342  -1.849  1.00  0.00           C  
HETATM   38  C26 UNL     1     -10.902   3.679  -1.553  1.00  0.00           C  
HETATM   39  O13 UNL     1     -12.100   3.424  -0.847  1.00  0.00           O  
HETATM   40  C27 UNL     1     -10.069   4.583  -0.709  1.00  0.00           C  
HETATM   41  O14 UNL     1     -10.429   4.415   0.633  1.00  0.00           O  
HETATM   42  C28 UNL     1      -8.587   4.375  -0.851  1.00  0.00           C  
HETATM   43  O15 UNL     1      -8.097   5.028  -1.995  1.00  0.00           O  
HETATM   44  C29 UNL     1      -7.204   2.106   2.151  1.00  0.00           C  
HETATM   45  O16 UNL     1      -8.096   1.347   2.888  1.00  0.00           O  
HETATM   46  C30 UNL     1      -5.804   1.678   2.540  1.00  0.00           C  
HETATM   47  O17 UNL     1      -4.949   2.575   1.855  1.00  0.00           O  
HETATM   48  C31 UNL     1      -3.130  -1.636   0.931  1.00  0.00           C  
HETATM   49  C32 UNL     1      -2.012  -1.496  -0.072  1.00  0.00           C  
HETATM   50  C33 UNL     1      -0.777  -1.163   0.718  1.00  0.00           C  
HETATM   51  C34 UNL     1      -0.701  -2.147   1.872  1.00  0.00           C  
HETATM   52  C35 UNL     1       0.498  -1.225  -0.020  1.00  0.00           C  
HETATM   53  C36 UNL     1       0.775  -2.563  -0.664  1.00  0.00           C  
HETATM   54  C37 UNL     1       2.204  -2.646  -1.023  1.00  0.00           C  
HETATM   55  C38 UNL     1       2.957  -1.415  -1.329  1.00  0.00           C  
HETATM   56  C39 UNL     1       3.611  -1.612  -2.705  1.00  0.00           C  
HETATM   57  C40 UNL     1       3.990  -1.202  -0.327  1.00  0.00           C  
HETATM   58  C41 UNL     1       5.399  -1.637  -0.517  1.00  0.00           C  
HETATM   59  C42 UNL     1       5.685  -3.071  -0.207  1.00  0.00           C  
HETATM   60  C43 UNL     1       9.835   1.527  -0.925  1.00  0.00           C  
HETATM   61  O18 UNL     1      11.029   1.270  -0.436  1.00  0.00           O  
HETATM   62  C44 UNL     1      11.614   0.052  -0.352  1.00  0.00           C  
HETATM   63  O19 UNL     1      12.768   0.037  -1.202  1.00  0.00           O  
HETATM   64  C45 UNL     1      13.584   1.104  -0.806  1.00  0.00           C  
HETATM   65  C46 UNL     1      14.583   1.338  -1.917  1.00  0.00           C  
HETATM   66  O20 UNL     1      13.858   1.649  -3.074  1.00  0.00           O  
HETATM   67  C47 UNL     1      14.296   0.732   0.487  1.00  0.00           C  
HETATM   68  O21 UNL     1      14.123   1.739   1.434  1.00  0.00           O  
HETATM   69  C48 UNL     1      13.623  -0.524   1.068  1.00  0.00           C  
HETATM   70  O22 UNL     1      14.014  -0.661   2.383  1.00  0.00           O  
HETATM   71  C49 UNL     1      12.148  -0.240   1.040  1.00  0.00           C  
HETATM   72  O23 UNL     1      11.904   0.869   1.848  1.00  0.00           O  
HETATM   73  H1  UNL     1       6.788   2.305  -0.638  1.00  0.00           H  
HETATM   74  H2  UNL     1       7.858   2.186  -2.021  1.00  0.00           H  
HETATM   75  H3  UNL     1       6.959   0.727  -1.626  1.00  0.00           H  
HETATM   76  H4  UNL     1       8.475   1.712   0.686  1.00  0.00           H  
HETATM   77  H5  UNL     1       8.705  -1.051  -0.721  1.00  0.00           H  
HETATM   78  H6  UNL     1       9.364  -0.529   0.818  1.00  0.00           H  
HETATM   79  H7  UNL     1       7.552  -1.845   1.267  1.00  0.00           H  
HETATM   80  H8  UNL     1       7.446  -0.230   1.945  1.00  0.00           H  
HETATM   81  H9  UNL     1       5.730  -0.975   2.576  1.00  0.00           H  
HETATM   82  H10 UNL     1       4.657   0.520  -1.496  1.00  0.00           H  
HETATM   83  H11 UNL     1       2.825   1.835  -0.519  1.00  0.00           H  
HETATM   84  H12 UNL     1       2.574   0.508   0.751  1.00  0.00           H  
HETATM   85  H13 UNL     1       2.369   0.414  -2.277  1.00  0.00           H  
HETATM   86  H14 UNL     1       0.304  -0.655  -2.040  1.00  0.00           H  
HETATM   87  H15 UNL     1       0.794   1.893  -0.520  1.00  0.00           H  
HETATM   88  H16 UNL     1      -0.236   1.516  -1.896  1.00  0.00           H  
HETATM   89  H17 UNL     1      -0.068   0.504   1.808  1.00  0.00           H  
HETATM   90  H18 UNL     1      -1.830   0.288   3.164  1.00  0.00           H  
HETATM   91  H19 UNL     1      -2.443   1.499   2.050  1.00  0.00           H  
HETATM   92  H20 UNL     1      -3.700  -0.836   2.797  1.00  0.00           H  
HETATM   93  H21 UNL     1      -5.221  -0.273   3.075  1.00  0.00           H  
HETATM   94  H22 UNL     1      -8.519  -0.020   1.180  1.00  0.00           H  
HETATM   95  H23 UNL     1      -7.987   0.043  -1.313  1.00  0.00           H  
HETATM   96  H24 UNL     1      -6.311  -0.399  -0.905  1.00  0.00           H  
HETATM   97  H25 UNL     1      -9.514  -1.265   0.019  1.00  0.00           H  
HETATM   98  H26 UNL     1     -10.372  -3.746   2.229  1.00  0.00           H  
HETATM   99  H27 UNL     1      -9.991  -2.018   2.272  1.00  0.00           H  
HETATM  100  H28 UNL     1     -11.458  -1.494   0.572  1.00  0.00           H  
HETATM  101  H29 UNL     1     -13.210  -3.025   0.611  1.00  0.00           H  
HETATM  102  H30 UNL     1     -11.886  -2.891  -1.376  1.00  0.00           H  
HETATM  103  H31 UNL     1     -10.789  -4.789   0.398  1.00  0.00           H  
HETATM  104  H32 UNL     1      -9.167  -3.859  -1.553  1.00  0.00           H  
HETATM  105  H33 UNL     1      -9.413  -2.440  -3.167  1.00  0.00           H  
HETATM  106  H34 UNL     1      -6.384   1.830   0.150  1.00  0.00           H  
HETATM  107  H35 UNL     1      -7.178   2.889  -1.284  1.00  0.00           H  
HETATM  108  H36 UNL     1     -10.800   1.943  -2.754  1.00  0.00           H  
HETATM  109  H37 UNL     1     -10.471   1.605  -1.038  1.00  0.00           H  
HETATM  110  H38 UNL     1     -11.209   4.218  -2.478  1.00  0.00           H  
HETATM  111  H39 UNL     1     -12.435   4.323  -0.588  1.00  0.00           H  
HETATM  112  H40 UNL     1     -10.265   5.653  -0.993  1.00  0.00           H  
HETATM  113  H41 UNL     1     -10.310   5.268   1.115  1.00  0.00           H  
HETATM  114  H42 UNL     1      -8.091   4.808   0.014  1.00  0.00           H  
HETATM  115  H43 UNL     1      -8.065   4.385  -2.761  1.00  0.00           H  
HETATM  116  H44 UNL     1      -7.343   3.179   2.249  1.00  0.00           H  
HETATM  117  H45 UNL     1      -9.017   1.678   2.884  1.00  0.00           H  
HETATM  118  H46 UNL     1      -5.664   1.882   3.618  1.00  0.00           H  
HETATM  119  H47 UNL     1      -4.530   2.155   1.075  1.00  0.00           H  
HETATM  120  H48 UNL     1      -4.078  -1.877   0.376  1.00  0.00           H  
HETATM  121  H49 UNL     1      -2.927  -2.555   1.525  1.00  0.00           H  
HETATM  122  H50 UNL     1      -1.897  -2.466  -0.584  1.00  0.00           H  
HETATM  123  H51 UNL     1      -2.195  -0.724  -0.825  1.00  0.00           H  
HETATM  124  H52 UNL     1      -1.389  -1.915   2.688  1.00  0.00           H  
HETATM  125  H53 UNL     1      -0.979  -3.141   1.468  1.00  0.00           H  
HETATM  126  H54 UNL     1       0.362  -2.192   2.191  1.00  0.00           H  
HETATM  127  H55 UNL     1       1.315  -1.094   0.745  1.00  0.00           H  
HETATM  128  H56 UNL     1       0.475  -3.404  -0.027  1.00  0.00           H  
HETATM  129  H57 UNL     1       0.178  -2.577  -1.620  1.00  0.00           H  
HETATM  130  H58 UNL     1       2.259  -3.407  -1.865  1.00  0.00           H  
HETATM  131  H59 UNL     1       2.706  -3.226  -0.185  1.00  0.00           H  
HETATM  132  H60 UNL     1       2.760  -1.604  -3.429  1.00  0.00           H  
HETATM  133  H61 UNL     1       4.288  -0.814  -2.984  1.00  0.00           H  
HETATM  134  H62 UNL     1       4.053  -2.629  -2.763  1.00  0.00           H  
HETATM  135  H63 UNL     1       3.693  -1.378   0.726  1.00  0.00           H  
HETATM  136  H64 UNL     1       5.735  -1.321  -1.510  1.00  0.00           H  
HETATM  137  H65 UNL     1       5.633  -3.267   0.867  1.00  0.00           H  
HETATM  138  H66 UNL     1       6.692  -3.340  -0.637  1.00  0.00           H  
HETATM  139  H67 UNL     1       4.975  -3.722  -0.765  1.00  0.00           H  
HETATM  140  H68 UNL     1       9.803   1.216  -2.039  1.00  0.00           H  
HETATM  141  H69 UNL     1       9.773   2.673  -1.065  1.00  0.00           H  
HETATM  142  H70 UNL     1      11.036  -0.808  -0.726  1.00  0.00           H  
HETATM  143  H71 UNL     1      12.917   1.980  -0.673  1.00  0.00           H  
HETATM  144  H72 UNL     1      15.194   0.437  -2.068  1.00  0.00           H  
HETATM  145  H73 UNL     1      15.230   2.227  -1.684  1.00  0.00           H  
HETATM  146  H74 UNL     1      12.968   2.053  -2.827  1.00  0.00           H  
HETATM  147  H75 UNL     1      15.354   0.507   0.351  1.00  0.00           H  
HETATM  148  H76 UNL     1      13.498   2.410   1.062  1.00  0.00           H  
HETATM  149  H77 UNL     1      13.823  -1.407   0.440  1.00  0.00           H  
HETATM  150  H78 UNL     1      14.363  -1.567   2.593  1.00  0.00           H  
HETATM  151  H79 UNL     1      11.570  -1.097   1.496  1.00  0.00           H  
HETATM  152  H80 UNL     1      11.858   0.638   2.809  1.00  0.00           H  
CONECT    1    2   73   74   75
CONECT    2    3   60   76
CONECT    3    4   77   78
CONECT    4    5   79   80
CONECT    5    6    7   58
CONECT    6   81
CONECT    7    8
CONECT    8    9   57   82
CONECT    9   10   83   84
CONECT   10   11   55   85
CONECT   11   12   52   86
CONECT   12   13   87   88
CONECT   13   14   14   15
CONECT   15   16   50   89
CONECT   16   17   90   91
CONECT   17   18   48   92
CONECT   18   19
CONECT   19   20   46   93
CONECT   20   21
CONECT   21   22   33   94
CONECT   22   23   95   96
CONECT   23   24
CONECT   24   25   31   97
CONECT   25   26
CONECT   26   27   98   99
CONECT   27   28   29  100
CONECT   28  101
CONECT   29   30   31  102
CONECT   30  103
CONECT   31   32  104
CONECT   32  105
CONECT   33   34   44  106
CONECT   34   35
CONECT   35   36   42  107
CONECT   36   37
CONECT   37   38  108  109
CONECT   38   39   40  110
CONECT   39  111
CONECT   40   41   42  112
CONECT   41  113
CONECT   42   43  114
CONECT   43  115
CONECT   44   45   46  116
CONECT   45  117
CONECT   46   47  118
CONECT   47  119
CONECT   48   49  120  121
CONECT   49   50  122  123
CONECT   50   51   52
CONECT   51  124  125  126
CONECT   52   53  127
CONECT   53   54  128  129
CONECT   54   55  130  131
CONECT   55   56   57
CONECT   56  132  133  134
CONECT   57   58  135
CONECT   58   59  136
CONECT   59  137  138  139
CONECT   60   61  140  141
CONECT   61   62
CONECT   62   63   71  142
CONECT   63   64
CONECT   64   65   67  143
CONECT   65   66  144  145
CONECT   66  146
CONECT   67   68   69  147
CONECT   68  148
CONECT   69   70   71  149
CONECT   70  150
CONECT   71   72  151
CONECT   72  152
END
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SMILES for HMDB0031748 (Chinenoside I)

CC(CCC1(O)OC2CC3C4CC(=O)C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(COC2OCC(O)C(O)C2O)C(OC2OCC(O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0031748 (Chinenoside I)

InChI=1S/C49H80O23/c1-19(15-64-44-40(61)36(57)35(56)30(14-50)69-44)5-10-49(63)20(2)32-29(72-49)13-24-22-12-26(51)25-11-21(6-8-47(25,3)23(22)7-9-48(24,32)4)68-46-41(62)37(58)42(71-45-39(60)34(55)28(53)17-66-45)31(70-46)18-67-43-38(59)33(54)27(52)16-65-43/h19-25,27-46,50,52-63H,5-18H2,1-4H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC49H80O23
Average Molecular Weight1037.1457
Monoisotopic Molecular Weight1036.509038866
IUPAC Name16-({3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-19-one
Traditional Name16-({3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-19-one
CAS Registry Number123941-66-2
SMILES
CC(CCC1(O)OC2CC3C4CC(=O)C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(COC2OCC(O)C(O)C2O)C(OC2OCC(O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C49H80O23/c1-19(15-64-44-40(61)36(57)35(56)30(14-50)69-44)5-10-49(63)20(2)32-29(72-49)13-24-22-12-26(51)25-11-21(6-8-47(25,3)23(22)7-9-48(24,32)4)68-46-41(62)37(58)42(71-45-39(60)34(55)28(53)17-66-45)31(70-46)18-67-43-38(59)33(54)27(52)16-65-43/h19-25,27-46,50,52-63H,5-18H2,1-4H3
InChI KeyJLPOKVNPMNEDMF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal saponins
Alternative Parents
Substituents
  • Steroidal saponin
  • Diterpene glycoside
  • Furostane-skeleton
  • Oligosaccharide
  • 22-hydroxysteroid
  • Diterpenoid
  • 6-oxosteroid
  • Hydroxysteroid
  • Oxosteroid
  • Terpene glycoside
  • Fatty acyl glycoside
  • Alkyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acyl
  • Oxane
  • Tetrahydrofuran
  • Ketone
  • Secondary alcohol
  • Hemiacetal
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • 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 role
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 Solubility1.16 g/LALOGPS
logP-1.5ALOGPS
logP-2.6ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)11.46ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area363.13 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity241.32 m³·mol⁻¹ChemAxon
Polarizability109.11 ųChemAxon
Number of Rings9ChemAxon
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+H]+305.81630932474
DeepCCS[M-H]-303.99130932474
DeepCCS[M-2H]-337.81730932474
DeepCCS[M+Na]+311.61130932474
AllCCS[M+H]+298.132859911
AllCCS[M+H-H2O]+298.732859911
AllCCS[M+NH4]+297.532859911
AllCCS[M+Na]+297.332859911
AllCCS[M-H]-296.132859911
AllCCS[M+Na-2H]-302.232859911
AllCCS[M+HCOO]-308.832859911

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. Predicted by Afia on May 17, 2022.4.58 minutes32390414
Predicted by Siyang on May 30, 202215.1978 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.79 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid353.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3160.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid178.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid170.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid215.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid156.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid458.1 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 Acid564.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)730.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1054.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid523.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1464.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid359.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid391.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate421.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA437.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water259.5 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside I 10V, Positive-QTOFsplash10-029l-8100244392-6ec3952b12def4573d492015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside I 20V, Positive-QTOFsplash10-01px-2340666971-f6404ac6820891ac4eb12015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside I 40V, Positive-QTOFsplash10-03dr-7551749550-1e12166c549b7dba9f5f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside I 10V, Negative-QTOFsplash10-00kr-9500112132-592a81d8b853e279e4022015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside I 20V, Negative-QTOFsplash10-0apr-7900024031-6525424315a28cb766aa2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside I 40V, Negative-QTOFsplash10-0a4l-8820219101-1594cf9d469684756b8b2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside I 10V, Positive-QTOFsplash10-000i-9000000030-3f482f1b4c1a3af3ede72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside I 20V, Positive-QTOFsplash10-0079-5402030933-085ff680a49b9f02f5bb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside I 40V, Positive-QTOFsplash10-00kr-5610102933-6cfb5848f7231752afec2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside I 10V, Negative-QTOFsplash10-000i-9200000002-061c732ab9c5b06b22aa2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside I 20V, Negative-QTOFsplash10-06ri-9300000026-5f2966b371f5c622a70c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside I 40V, Negative-QTOFsplash10-0a4l-9100000223-b041f25f4e90aeb3dfc72021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB008417
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73817575
PDB IDNot Available
ChEBI ID192060
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1827701
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.