Hmdb loader

Showing metabocard for Araliasaponin II (HMDB0036968)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:12:33 UTC
Update Date2022-03-07 02:55:08 UTC
HMDB IDHMDB0036968
Secondary Accession Numbers
  • HMDB36968
Metabolite Identification
Common NameAraliasaponin II
DescriptionAraliasaponin II belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a significant number of articles have been published on Araliasaponin II.
Structure
Data?1563862958
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036968 (Araliasaponin II)


  Mrv0541 05061309292D          

 66 73  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0036968 (Araliasaponin II)

HMDB0036968
     RDKit          3D
Araliasaponin II
142149  0  0  0  0  0  0  0  0999 V2000
   -7.3557    1.0021    2.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8601   -0.3518    2.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0603   -1.3258    3.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6768   -0.7901    1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9594   -1.4537    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6919   -0.7575   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2136    0.2629   -1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6538    0.3120   -2.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2422    1.1038   -1.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0036968 (Araliasaponin II)


  Mrv0541 05061309292D          

 66 73  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0036968

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H76O19/c1-42(2)13-14-47(41(60)66-40-35(58)33(56)31(54)25(18-49)63-40)22(15-42)21-7-8-27-43(3)11-10-29(44(4,20-50)26(43)9-12-45(27,5)46(21,6)16-28(47)52)64-38-36(59)37(23(51)19-61-38)65-39-34(57)32(55)30(53)24(17-48)62-39/h7,22-40,48-59H,8-20H2,1-6H3

> <INCHI_KEY>
YDZLBSWZAGVYGM-UHFFFAOYSA-N

> <FORMULA>
C47H76O19

> <MOLECULAR_WEIGHT>
945.0949

> <EXACT_MASS>
944.49808025

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
101.36645657528632

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-1.0961532329999994

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.202518522419554

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.761348518541963

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5334489028419176

> <JCHEM_POLAR_SURFACE_AREA>
315.2100000000001

> <JCHEM_REFRACTIVITY>
228.21000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0036968 (Araliasaponin II)

HMDB0036968
     RDKit          3D
Araliasaponin II
142149  0  0  0  0  0  0  0  0999 V2000
   -7.3557    1.0021    2.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8601   -0.3518    2.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0603   -1.3258    3.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6768   -0.7901    1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9594   -1.4537    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6919   -0.7575   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2136    0.2629   -1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6538    0.3120   -2.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2422    1.1038   -1.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7795    2.0818   -1.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0634    1.6341   -2.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0594    2.4573   -1.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4083    1.9216   -2.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3801    2.7933   -1.7100 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3782   -3.0980   -0.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1577    0.6045    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843   -0.6982   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450   -0.9464   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325   -1.3904   -1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752    0.3038   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231    0.1395   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088   -0.9437    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8237   -1.2011    0.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7523   -0.7797    1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4910   -1.7124    1.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9114   -1.6381   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0880   -1.8621   -1.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9796   -0.1993    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7837    0.5810   -0.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9192    1.0961    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0536    0.6006   -0.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9075    1.5951   -1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9098    0.0845   -2.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3051    2.5245    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3056    3.3634   -0.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0864    3.2844    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0804    4.6081    0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8690    2.6039   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7765    3.0546    0.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5934    0.3133    0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7212   -2.2114    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -3.1078   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753   -2.9955    1.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -4.2093    1.8104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609   -1.9758    0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381   -3.1867    0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908   -3.0882    0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629   -1.7371    0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715   -1.6013    2.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9543   -0.0401    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3953   -0.2455    2.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8021    1.8380    2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0036968 (Araliasaponin II)

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      16.060   7.163   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.040   7.163   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.382   2.134   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.038  -2.896   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.008   2.129   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.383  -0.176   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.049   3.674   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.716   2.904   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.716  -1.716   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.715   0.594   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.048   1.364   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.049  -0.946   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.384   5.214   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.384   3.674   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.717   5.214   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.717   0.594   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.621   2.904   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.052   2.904   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.714   1.364   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.058  -2.896   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.383   2.904   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.717   3.674   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.380   0.594   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.621   1.364   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.719   2.134   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.382  -0.946   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.716   1.364   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.050   1.364   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.715  -0.946   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.955   0.594   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.719   0.594   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.955  -0.946   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.385  -0.176   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.621  -1.716   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.051   0.594   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.714  -1.716   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.380  -0.946   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.047  -0.946   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.287  -0.946   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.051   2.134   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.384   2.134   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.050   5.984   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.382   0.594   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.048  -1.716   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.049   0.594   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.383   1.364   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.050   2.904   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.955   3.674   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      26.386   2.134   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       8.585  -4.343   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.046   1.364   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      17.677  -0.043   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -4.289   1.364   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      25.052  -0.176   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -4.289  -1.716   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      22.385  -1.716   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -1.621  -3.256   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      19.718  -0.176   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       3.714  -3.256   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      18.384   0.594   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       5.047   0.594   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -0.287   0.594   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      22.385   2.904   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       6.381  -1.716   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       1.046  -1.716   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      19.718   2.904   0.000  0.00  0.00           O+0
CONECT    1   42                                                            
CONECT    2   42                                                            
CONECT    3   43                                                            
CONECT    4   44                                                            
CONECT    5   45                                                            
CONECT    6   46                                                            
CONECT    7    8   21                                                       
CONECT    8    7   27                                                       
CONECT    9   12   26                                                       
CONECT   10   11   29                                                       
CONECT   11   10   43                                                       
CONECT   12    9   45                                                       
CONECT   13   14   42                                                       
CONECT   14   13   47                                                       
CONECT   15   22   42                                                       
CONECT   16   28   46                                                       
CONECT   17   24   48                                                       
CONECT   18   25   49                                                       
CONECT   19   23   61                                                       
CONECT   20   44   50                                                       
CONECT   21    7   22   46                                                  
CONECT   22   15   21   47                                                  
CONECT   23   19   37   51                                                  
CONECT   24   17   30   62                                                  
CONECT   25   18   31   63                                                  
CONECT   26    9   43   44                                                  
CONECT   27    8   43   45                                                  
CONECT   28   16   47   52                                                  
CONECT   29   10   44   64                                                  
CONECT   30   24   32   53                                                  
CONECT   31   25   33   54                                                  
CONECT   32   30   34   55                                                  
CONECT   33   31   35   56                                                  
CONECT   34   32   39   57                                                  
CONECT   35   33   40   58                                                  
CONECT   36   37   38   59                                                  
CONECT   37   23   36   65                                                  
CONECT   38   36   61   64                                                  
CONECT   39   34   62   65                                                  
CONECT   40   35   63   66                                                  
CONECT   41   47   60   66                                                  
CONECT   42    1    2   13   15                                             
CONECT   43    3   11   26   27                                             
CONECT   44    4   20   26   29                                             
CONECT   45    5   12   27   46                                             
CONECT   46    6   16   21   45                                             
CONECT   47   14   22   28   41                                             
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   20                                                            
CONECT   51   23                                                            
CONECT   52   28                                                            
CONECT   53   30                                                            
CONECT   54   31                                                            
CONECT   55   32                                                            
CONECT   56   33                                                            
CONECT   57   34                                                            
CONECT   58   35                                                            
CONECT   59   36                                                            
CONECT   60   41                                                            
CONECT   61   19   38                                                       
CONECT   62   24   39                                                       
CONECT   63   25   40                                                       
CONECT   64   29   38                                                       
CONECT   65   37   39                                                       
CONECT   66   40   41                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  146    0
END
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3D PDB for HMDB0036968 (Araliasaponin II)

COMPND    HMDB0036968
HETATM    1  C1  UNL     1      -7.356   1.002   2.959  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.860  -0.352   2.425  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.060  -1.326   3.602  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.677  -0.790   1.250  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.959  -1.454   0.149  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.692  -0.758  -0.302  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.214   0.263  -1.296  1.00  0.00           C  
HETATM    8  O1  UNL     1      -5.654   0.312  -2.410  1.00  0.00           O  
HETATM    9  O2  UNL     1      -7.242   1.104  -1.022  1.00  0.00           O  
HETATM   10  C8  UNL     1      -7.780   2.082  -1.904  1.00  0.00           C  
HETATM   11  O3  UNL     1      -9.063   1.634  -2.218  1.00  0.00           O  
HETATM   12  C9  UNL     1     -10.059   2.457  -1.763  1.00  0.00           C  
HETATM   13  C10 UNL     1     -11.408   1.922  -2.199  1.00  0.00           C  
HETATM   14  O4  UNL     1     -12.380   2.793  -1.710  1.00  0.00           O  
HETATM   15  C11 UNL     1      -9.896   3.810  -2.422  1.00  0.00           C  
HETATM   16  O5  UNL     1      -9.691   3.717  -3.796  1.00  0.00           O  
HETATM   17  C12 UNL     1      -8.668   4.444  -1.801  1.00  0.00           C  
HETATM   18  O6  UNL     1      -8.026   5.321  -2.673  1.00  0.00           O  
HETATM   19  C13 UNL     1      -7.736   3.406  -1.222  1.00  0.00           C  
HETATM   20  O7  UNL     1      -7.900   3.319   0.147  1.00  0.00           O  
HETATM   21  C14 UNL     1      -4.952  -1.766  -1.098  1.00  0.00           C  
HETATM   22  O8  UNL     1      -5.378  -3.098  -0.867  1.00  0.00           O  
HETATM   23  C15 UNL     1      -3.423  -1.694  -1.095  1.00  0.00           C  
HETATM   24  C16 UNL     1      -3.025  -1.641   0.366  1.00  0.00           C  
HETATM   25  C17 UNL     1      -3.643  -2.779   1.105  1.00  0.00           C  
HETATM   26  C18 UNL     1      -3.484  -0.281   0.696  1.00  0.00           C  
HETATM   27  C19 UNL     1      -2.636   0.696   0.802  1.00  0.00           C  
HETATM   28  C20 UNL     1      -1.158   0.604   0.611  1.00  0.00           C  
HETATM   29  C21 UNL     1      -0.784  -0.698  -0.033  1.00  0.00           C  
HETATM   30  C22 UNL     1       0.645  -0.946  -0.303  1.00  0.00           C  
HETATM   31  C23 UNL     1       0.832  -1.390  -1.763  1.00  0.00           C  
HETATM   32  C24 UNL     1       1.475   0.304  -0.097  1.00  0.00           C  
HETATM   33  C25 UNL     1       2.923   0.139  -0.433  1.00  0.00           C  
HETATM   34  C26 UNL     1       3.509  -0.944   0.455  1.00  0.00           C  
HETATM   35  O9  UNL     1       4.824  -1.201   0.174  1.00  0.00           O  
HETATM   36  C27 UNL     1       5.752  -0.780   1.085  1.00  0.00           C  
HETATM   37  O10 UNL     1       6.491  -1.712   1.735  1.00  0.00           O  
HETATM   38  C28 UNL     1       7.374  -2.439   0.976  1.00  0.00           C  
HETATM   39  C29 UNL     1       7.911  -1.638  -0.206  1.00  0.00           C  
HETATM   40  O11 UNL     1       7.088  -1.862  -1.277  1.00  0.00           O  
HETATM   41  C30 UNL     1       7.980  -0.199   0.256  1.00  0.00           C  
HETATM   42  O12 UNL     1       8.784   0.581  -0.541  1.00  0.00           O  
HETATM   43  C31 UNL     1       9.919   1.096   0.026  1.00  0.00           C  
HETATM   44  O13 UNL     1      11.054   0.601  -0.665  1.00  0.00           O  
HETATM   45  C32 UNL     1      11.907   1.595  -1.073  1.00  0.00           C  
HETATM   46  C33 UNL     1      13.182   0.934  -1.559  1.00  0.00           C  
HETATM   47  O14 UNL     1      12.910   0.085  -2.618  1.00  0.00           O  
HETATM   48  C34 UNL     1      12.305   2.525   0.056  1.00  0.00           C  
HETATM   49  O15 UNL     1      13.306   3.363  -0.436  1.00  0.00           O  
HETATM   50  C35 UNL     1      11.086   3.284   0.485  1.00  0.00           C  
HETATM   51  O16 UNL     1      11.080   4.608   0.043  1.00  0.00           O  
HETATM   52  C36 UNL     1       9.869   2.604  -0.096  1.00  0.00           C  
HETATM   53  O17 UNL     1       8.776   3.055   0.664  1.00  0.00           O  
HETATM   54  C37 UNL     1       6.593   0.313   0.440  1.00  0.00           C  
HETATM   55  O18 UNL     1       6.003   0.731  -0.749  1.00  0.00           O  
HETATM   56  C38 UNL     1       2.721  -2.211   0.431  1.00  0.00           C  
HETATM   57  C39 UNL     1       3.090  -3.108  -0.721  1.00  0.00           C  
HETATM   58  C40 UNL     1       3.175  -2.995   1.679  1.00  0.00           C  
HETATM   59  O19 UNL     1       2.538  -4.209   1.810  1.00  0.00           O  
HETATM   60  C41 UNL     1       1.261  -1.976   0.636  1.00  0.00           C  
HETATM   61  C42 UNL     1       0.438  -3.187   0.802  1.00  0.00           C  
HETATM   62  C43 UNL     1      -0.991  -3.088   0.323  1.00  0.00           C  
HETATM   63  C44 UNL     1      -1.563  -1.737   0.680  1.00  0.00           C  
HETATM   64  C45 UNL     1      -1.472  -1.601   2.204  1.00  0.00           C  
HETATM   65  C46 UNL     1      -4.954  -0.040   0.784  1.00  0.00           C  
HETATM   66  C47 UNL     1      -5.395  -0.246   2.194  1.00  0.00           C  
HETATM   67  H1  UNL     1      -6.802   1.838   2.468  1.00  0.00           H  
HETATM   68  H2  UNL     1      -8.429   1.155   2.724  1.00  0.00           H  
HETATM   69  H3  UNL     1      -7.156   1.027   4.034  1.00  0.00           H  
HETATM   70  H4  UNL     1      -6.500  -2.263   3.347  1.00  0.00           H  
HETATM   71  H5  UNL     1      -8.135  -1.574   3.722  1.00  0.00           H  
HETATM   72  H6  UNL     1      -6.604  -0.850   4.475  1.00  0.00           H  
HETATM   73  H7  UNL     1      -8.431  -1.541   1.640  1.00  0.00           H  
HETATM   74  H8  UNL     1      -8.332   0.070   0.915  1.00  0.00           H  
HETATM   75  H9  UNL     1      -7.667  -1.480  -0.738  1.00  0.00           H  
HETATM   76  H10 UNL     1      -6.795  -2.534   0.367  1.00  0.00           H  
HETATM   77  H11 UNL     1      -7.169   2.040  -2.850  1.00  0.00           H  
HETATM   78  H12 UNL     1     -10.068   2.603  -0.680  1.00  0.00           H  
HETATM   79  H13 UNL     1     -11.449   1.974  -3.308  1.00  0.00           H  
HETATM   80  H14 UNL     1     -11.598   0.909  -1.841  1.00  0.00           H  
HETATM   81  H15 UNL     1     -12.872   2.356  -0.954  1.00  0.00           H  
HETATM   82  H16 UNL     1     -10.810   4.428  -2.265  1.00  0.00           H  
HETATM   83  H17 UNL     1      -9.272   4.542  -4.118  1.00  0.00           H  
HETATM   84  H18 UNL     1      -9.039   5.063  -0.955  1.00  0.00           H  
HETATM   85  H19 UNL     1      -7.746   6.159  -2.183  1.00  0.00           H  
HETATM   86  H20 UNL     1      -6.693   3.813  -1.374  1.00  0.00           H  
HETATM   87  H21 UNL     1      -7.973   2.400   0.461  1.00  0.00           H  
HETATM   88  H22 UNL     1      -5.184  -1.671  -2.212  1.00  0.00           H  
HETATM   89  H23 UNL     1      -4.898  -3.644  -1.537  1.00  0.00           H  
HETATM   90  H24 UNL     1      -3.068  -2.588  -1.605  1.00  0.00           H  
HETATM   91  H25 UNL     1      -3.224  -0.740  -1.622  1.00  0.00           H  
HETATM   92  H26 UNL     1      -4.688  -2.786   1.308  1.00  0.00           H  
HETATM   93  H27 UNL     1      -3.484  -3.668   0.403  1.00  0.00           H  
HETATM   94  H28 UNL     1      -3.108  -2.993   2.037  1.00  0.00           H  
HETATM   95  H29 UNL     1      -3.004   1.702   1.054  1.00  0.00           H  
HETATM   96  H30 UNL     1      -0.686   0.872   1.540  1.00  0.00           H  
HETATM   97  H31 UNL     1      -0.930   1.432  -0.127  1.00  0.00           H  
HETATM   98  H32 UNL     1      -1.294  -0.644  -1.055  1.00  0.00           H  
HETATM   99  H33 UNL     1      -0.135  -1.097  -2.272  1.00  0.00           H  
HETATM  100  H34 UNL     1       1.602  -0.857  -2.296  1.00  0.00           H  
HETATM  101  H35 UNL     1       0.851  -2.483  -1.827  1.00  0.00           H  
HETATM  102  H36 UNL     1       1.019   1.194  -0.579  1.00  0.00           H  
HETATM  103  H37 UNL     1       1.467   0.490   1.019  1.00  0.00           H  
HETATM  104  H38 UNL     1       3.400   1.102  -0.066  1.00  0.00           H  
HETATM  105  H39 UNL     1       3.192   0.069  -1.476  1.00  0.00           H  
HETATM  106  H40 UNL     1       3.446  -0.492   1.473  1.00  0.00           H  
HETATM  107  H41 UNL     1       5.149  -0.259   1.894  1.00  0.00           H  
HETATM  108  H42 UNL     1       8.261  -2.658   1.617  1.00  0.00           H  
HETATM  109  H43 UNL     1       7.003  -3.415   0.622  1.00  0.00           H  
HETATM  110  H44 UNL     1       8.957  -1.973  -0.474  1.00  0.00           H  
HETATM  111  H45 UNL     1       7.572  -1.635  -2.125  1.00  0.00           H  
HETATM  112  H46 UNL     1       8.458  -0.235   1.259  1.00  0.00           H  
HETATM  113  H47 UNL     1      10.094   0.851   1.075  1.00  0.00           H  
HETATM  114  H48 UNL     1      11.482   2.132  -1.944  1.00  0.00           H  
HETATM  115  H49 UNL     1      13.830   1.761  -1.965  1.00  0.00           H  
HETATM  116  H50 UNL     1      13.758   0.455  -0.754  1.00  0.00           H  
HETATM  117  H51 UNL     1      11.960   0.210  -2.895  1.00  0.00           H  
HETATM  118  H52 UNL     1      12.675   1.892   0.877  1.00  0.00           H  
HETATM  119  H53 UNL     1      14.178   2.918  -0.268  1.00  0.00           H  
HETATM  120  H54 UNL     1      11.019   3.302   1.591  1.00  0.00           H  
HETATM  121  H55 UNL     1      11.892   4.722  -0.545  1.00  0.00           H  
HETATM  122  H56 UNL     1       9.672   2.926  -1.141  1.00  0.00           H  
HETATM  123  H57 UNL     1       7.975   2.924   0.096  1.00  0.00           H  
HETATM  124  H58 UNL     1       6.646   1.214   1.102  1.00  0.00           H  
HETATM  125  H59 UNL     1       6.480   1.493  -1.157  1.00  0.00           H  
HETATM  126  H60 UNL     1       3.236  -2.460  -1.612  1.00  0.00           H  
HETATM  127  H61 UNL     1       2.447  -3.969  -0.872  1.00  0.00           H  
HETATM  128  H62 UNL     1       4.119  -3.559  -0.563  1.00  0.00           H  
HETATM  129  H63 UNL     1       4.287  -3.166   1.615  1.00  0.00           H  
HETATM  130  H64 UNL     1       3.016  -2.411   2.609  1.00  0.00           H  
HETATM  131  H65 UNL     1       3.190  -4.828   2.269  1.00  0.00           H  
HETATM  132  H66 UNL     1       1.273  -1.421   1.631  1.00  0.00           H  
HETATM  133  H67 UNL     1       0.386  -3.450   1.902  1.00  0.00           H  
HETATM  134  H68 UNL     1       0.827  -4.119   0.318  1.00  0.00           H  
HETATM  135  H69 UNL     1      -1.122  -3.303  -0.755  1.00  0.00           H  
HETATM  136  H70 UNL     1      -1.530  -3.930   0.846  1.00  0.00           H  
HETATM  137  H71 UNL     1      -2.448  -1.239   2.648  1.00  0.00           H  
HETATM  138  H72 UNL     1      -1.282  -2.575   2.701  1.00  0.00           H  
HETATM  139  H73 UNL     1      -0.763  -0.819   2.531  1.00  0.00           H  
HETATM  140  H74 UNL     1      -5.164   1.071   0.614  1.00  0.00           H  
HETATM  141  H75 UNL     1      -5.051   0.687   2.771  1.00  0.00           H  
HETATM  142  H76 UNL     1      -4.842  -1.030   2.754  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3    4   66
CONECT    3   70   71   72
CONECT    4    5   73   74
CONECT    5    6   75   76
CONECT    6    7   21   65
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   19   77
CONECT   11   12
CONECT   12   13   15   78
CONECT   13   14   79   80
CONECT   14   81
CONECT   15   16   17   82
CONECT   16   83
CONECT   17   18   19   84
CONECT   18   85
CONECT   19   20   86
CONECT   20   87
CONECT   21   22   23   88
CONECT   22   89
CONECT   23   24   90   91
CONECT   24   25   26   63
CONECT   25   92   93   94
CONECT   26   27   27   65
CONECT   27   28   95
CONECT   28   29   96   97
CONECT   29   30   63   98
CONECT   30   31   32   60
CONECT   31   99  100  101
CONECT   32   33  102  103
CONECT   33   34  104  105
CONECT   34   35   56  106
CONECT   35   36
CONECT   36   37   54  107
CONECT   37   38
CONECT   38   39  108  109
CONECT   39   40   41  110
CONECT   40  111
CONECT   41   42   54  112
CONECT   42   43
CONECT   43   44   52  113
CONECT   44   45
CONECT   45   46   48  114
CONECT   46   47  115  116
CONECT   47  117
CONECT   48   49   50  118
CONECT   49  119
CONECT   50   51   52  120
CONECT   51  121
CONECT   52   53  122
CONECT   53  123
CONECT   54   55  124
CONECT   55  125
CONECT   56   57   58   60
CONECT   57  126  127  128
CONECT   58   59  129  130
CONECT   59  131
CONECT   60   61  132
CONECT   61   62  133  134
CONECT   62   63  135  136
CONECT   63   64
CONECT   64  137  138  139
CONECT   65   66  140
CONECT   66  141  142
END
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SMILES for HMDB0036968 (Araliasaponin II)

CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0036968 (Araliasaponin II)

InChI=1S/C47H76O19/c1-42(2)13-14-47(41(60)66-40-35(58)33(56)31(54)25(18-49)63-40)22(15-42)21-7-8-27-43(3)11-10-29(44(4,20-50)26(43)9-12-45(27,5)46(21,6)16-28(47)52)64-38-36(59)37(23(51)19-61-38)65-39-34(57)32(55)30(53)24(17-48)62-39/h7,22-40,48-59H,8-20H2,1-6H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Araliasaponin II (aralia elata)HMDB
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acidGenerator
Chemical FormulaC47H76O19
Average Molecular Weight945.0949
Monoisotopic Molecular Weight944.49808025
IUPAC Name3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
Traditional Name3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
CAS Registry Number289649-65-6
SMILES
CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C47H76O19/c1-42(2)13-14-47(41(60)66-40-35(58)33(56)31(54)25(18-49)63-40)22(15-42)21-7-8-27-43(3)11-10-29(44(4,20-50)26(43)9-12-45(27,5)46(21,6)16-28(47)52)64-38-36(59)37(23(51)19-61-38)65-39-34(57)32(55)30(53)24(17-48)62-39/h7,22-40,48-59H,8-20H2,1-6H3
InChI KeyYDZLBSWZAGVYGM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • Steroid
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Hydroxy acid
  • Oxane
  • Cyclic alcohol
  • Carboxylic acid ester
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Carboxylic acid derivative
  • Polyol
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Primary 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
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility35.29 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.99 g/LALOGPS
logP0.33ALOGPS
logP-1.1ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)11.76ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area315.21 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity228.21 m³·mol⁻¹ChemAxon
Polarizability101.37 ųChemAxon
Number of Rings8ChemAxon
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]-327.57330932474
DeepCCS[M+Na]+301.5230932474
AllCCS[M+H]+296.432859911
AllCCS[M+H-H2O]+296.732859911
AllCCS[M+NH4]+296.132859911
AllCCS[M+Na]+296.032859911
AllCCS[M-H]-267.732859911
AllCCS[M+Na-2H]-273.932859911
AllCCS[M+HCOO]-280.632859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Araliasaponin II 10V, Positive-QTOFsplash10-0159-0000205904-4d1ba71ef92ae5f41d602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Araliasaponin II 20V, Positive-QTOFsplash10-0159-0100309601-c5f778aa4340f04e2e622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Araliasaponin II 40V, Positive-QTOFsplash10-015i-0400719401-d1f6ef5e1fbf0aad2ca12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Araliasaponin II 10V, Negative-QTOFsplash10-01sl-0210005918-97429400f7a994e926bc2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Araliasaponin II 20V, Negative-QTOFsplash10-03gi-0300108914-f932d0946b3c6ea5dd2f2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Araliasaponin II 40V, Negative-QTOFsplash10-01r5-6700329100-bd6e7dd094fcb17032512016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Araliasaponin II 10V, Positive-QTOFsplash10-0002-0100005309-06f74dfbbc14537ce5b72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Araliasaponin II 20V, Positive-QTOFsplash10-010s-0400709204-69e986993193c0e973492021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Araliasaponin II 40V, Positive-QTOFsplash10-03kj-5905840222-2e0caa9e85ae0fd148392021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Araliasaponin II 10V, Negative-QTOFsplash10-000x-0200000819-25f752d2f448c51cc2de2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Araliasaponin II 20V, Negative-QTOFsplash10-000x-7400100898-eea6db1055c09785d7922021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Araliasaponin II 40V, Negative-QTOFsplash10-0a4l-9200044410-50802465aafea9f2d9c12021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H 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 IDFDB015939
KNApSAcK IDC00032714
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85212326
PDB IDNot Available
ChEBI ID173240
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1858571
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.