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Showing metabocard for Asparasaponin II (HMDB0034063)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:50:43 UTC
Update Date2022-03-07 02:53:58 UTC
HMDB IDHMDB0034063
Secondary Accession Numbers
  • HMDB34063
Metabolite Identification
Common NameAsparasaponin II
DescriptionAsparasaponin II 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 small amount of articles have been published on Asparasaponin II.
Structure
Data?1563862503
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034063 (Asparasaponin II)


  Mrv0541 05061307322D          

 63 70  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0034063 (Asparasaponin II)

HMDB0034063
     RDKit          3D
Asparasaponin II
137144  0  0  0  0  0  0  0  0999 V2000
    8.3410   -3.8793    1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2609   -2.6578    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7368   -1.4993    1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4014   -1.7044    1.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2762   -2.0128    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4264   -3.1802    0.1969 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1193   -0.9561   -0.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444   -0.7821   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980    0.5489   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    0.7983    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751    0.5297   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867    1.1469   -1.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803    0.6026   -2.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2199    0.2886   -1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491    1.4655   -1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8078    0.3540   -2.9165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5656   -0.4667   -2.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8015   -1.4306   -1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4709    2.5036   -0.4033 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2183   -0.2264   -0.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0034063 (Asparasaponin II)


  Mrv0541 05061307322D          

 63 70  0  0  0  0            999 V2000
    0.0794   -1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    1.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2414   -2.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5077    0.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6816   -1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616   -1.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008   -0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1476    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6877    0.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3276    0.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677    0.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5581    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0841   -3.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8390   -0.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2297   -0.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720    2.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1642   -3.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2027   -0.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7785   -1.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2989   -0.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524    0.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6241   -3.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610   -0.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 11  9  1  0  0  0  0
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 13  8  1  0  0  0  0
 19  1  1  0  0  0  0
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 21  3  1  0  0  0  0
 22  6  2  0  0  0  0
 22 14  1  0  0  0  0
 23  9  1  0  0  0  0
 23 14  1  0  0  0  0
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 63 27  1  0  0  0  0
 63 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034063

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H74O18/c1-19(18-57-40-36(53)34(51)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-38(55)35(52)39(29(17-47)61-42)62-41-37(54)33(50)31(48)21(3)58-41/h6,19-21,23-42,46-56H,7-18H2,1-5H3

> <INCHI_KEY>
RKFMVZQLJBGJKK-UHFFFAOYSA-N

> <FORMULA>
C45H74O18

> <MOLECULAR_WEIGHT>
903.0583

> <EXACT_MASS>
902.487515564

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
98.11106835824663

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4,5-dihydroxy-6-{[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]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-0.4999950886666654

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.964253950099431

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.507989688514014

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483772987566265

> <JCHEM_POLAR_SURFACE_AREA>
287.14

> <JCHEM_REFRACTIVITY>
219.47220000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4,5-dihydroxy-6-{[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]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034063 (Asparasaponin II)

HMDB0034063
     RDKit          3D
Asparasaponin II
137144  0  0  0  0  0  0  0  0999 V2000
    8.3410   -3.8793    1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2609   -2.6578    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0034063 (Asparasaponin 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       0.148  -2.484   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.160   2.360   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.717  -4.314   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.148   1.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.412   1.541   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.472  -2.957   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.942  -2.788   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.495  -0.181   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.209   0.765   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.617   1.274   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.678   0.934   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.086   1.443   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.824  -0.959   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.915  -1.886   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.642  -2.232   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.152   3.706   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.771  -6.117   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.172  -0.166   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.157  -0.944   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.312   0.828   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.805  -5.555   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.385  -1.717   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.827  -0.645   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.323  -1.377   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.235  -0.137   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.793  -1.208   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.313  -1.454   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.160   2.166   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.683  -4.877   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.642   0.050   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      24.424  -6.965   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.498   1.404   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.511  -8.206   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.507  -0.136   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.125  -3.805   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.178  -0.914   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.981  -8.037   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.507  -2.395   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.213  -5.046   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.840  -0.151   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.362  -6.626   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.976  -2.225   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.766  -0.306   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.174   0.203   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.162  -0.196   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.481   4.484   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      15.240  -5.948   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      25.954  -7.135   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -7.828   2.181   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      24.130  -9.617   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -7.845  -0.899   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      21.656  -3.975   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -5.187  -2.454   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      21.069  -9.277   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      20.419  -1.154   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       3.264   1.055   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -2.510  -0.929   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      22.275  -5.385   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      17.358  -0.815   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -3.831   1.389   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      17.064  -3.466   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      19.832  -6.457   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       4.781  -1.607   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   43                                                            
CONECT    5   44                                                            
CONECT    6    7   22                                                       
CONECT    7    6   24                                                       
CONECT    8   13   19                                                       
CONECT    9   11   23                                                       
CONECT   10   12   25                                                       
CONECT   11    9   43                                                       
CONECT   12   10   44                                                       
CONECT   13    8   45                                                       
CONECT   14   22   23                                                       
CONECT   15   26   27                                                       
CONECT   16   28   46                                                       
CONECT   17   29   47                                                       
CONECT   18   19   57                                                       
CONECT   19    1    8   18                                                  
CONECT   20    2   30   45                                                  
CONECT   21    3   31   58                                                  
CONECT   22    6   14   43                                                  
CONECT   23    9   14   59                                                  
CONECT   24    7   25   26                                                  
CONECT   25   10   24   43                                                  
CONECT   26   15   24   44                                                  
CONECT   27   15   30   63                                                  
CONECT   28   16   32   60                                                  
CONECT   29   17   39   61                                                  
CONECT   30   20   27   44                                                  
CONECT   31   21   33   48                                                  
CONECT   32   28   34   49                                                  
CONECT   33   31   37   50                                                  
CONECT   34   32   36   51                                                  
CONECT   35   38   39   52                                                  
CONECT   36   34   40   53                                                  
CONECT   37   33   41   54                                                  
CONECT   38   35   42   55                                                  
CONECT   39   29   35   62                                                  
CONECT   40   36   57   60                                                  
CONECT   41   37   58   62                                                  
CONECT   42   38   59   61                                                  
CONECT   43    4   11   22   25                                             
CONECT   44    5   12   26   30                                             
CONECT   45   13   20   56   63                                             
CONECT   46   16                                                            
CONECT   47   17                                                            
CONECT   48   31                                                            
CONECT   49   32                                                            
CONECT   50   33                                                            
CONECT   51   34                                                            
CONECT   52   35                                                            
CONECT   53   36                                                            
CONECT   54   37                                                            
CONECT   55   38                                                            
CONECT   56   45                                                            
CONECT   57   18   40                                                       
CONECT   58   21   41                                                       
CONECT   59   23   42                                                       
CONECT   60   28   40                                                       
CONECT   61   29   42                                                       
CONECT   62   39   41                                                       
CONECT   63   27   45                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  140    0
END
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3D PDB for HMDB0034063 (Asparasaponin II)

COMPND    HMDB0034063
HETATM    1  C1  UNL     1       8.341  -3.879   1.358  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.261  -2.658   0.411  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.737  -1.499   1.184  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.401  -1.704   1.817  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.276  -2.013   0.899  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.426  -3.180   0.197  1.00  0.00           O  
HETATM    7  O2  UNL     1       5.119  -0.956  -0.066  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.744  -0.782  -0.167  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.298   0.549  -0.610  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.082   0.798   0.230  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.775   0.530  -0.410  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.487   1.147  -1.724  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.880   0.603  -2.101  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.828   0.759  -1.199  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.220   0.289  -1.381  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.149   1.465  -1.169  1.00  0.00           C  
HETATM   17  O3  UNL     1      -5.427   1.005  -1.186  1.00  0.00           O  
HETATM   18  C15 UNL     1      -6.267   1.369  -2.184  1.00  0.00           C  
HETATM   19  O4  UNL     1      -6.808   0.354  -2.917  1.00  0.00           O  
HETATM   20  C16 UNL     1      -7.566  -0.467  -2.080  1.00  0.00           C  
HETATM   21  C17 UNL     1      -6.802  -1.431  -1.254  1.00  0.00           C  
HETATM   22  O5  UNL     1      -6.077  -2.291  -2.099  1.00  0.00           O  
HETATM   23  C18 UNL     1      -8.565   0.340  -1.299  1.00  0.00           C  
HETATM   24  O6  UNL     1      -9.760  -0.315  -1.207  1.00  0.00           O  
HETATM   25  C19 UNL     1     -10.146  -0.470   0.130  1.00  0.00           C  
HETATM   26  O7  UNL     1     -10.009  -1.823   0.454  1.00  0.00           O  
HETATM   27  C20 UNL     1     -10.148  -2.040   1.821  1.00  0.00           C  
HETATM   28  C21 UNL     1      -8.950  -1.533   2.554  1.00  0.00           C  
HETATM   29  C22 UNL     1     -11.458  -1.514   2.365  1.00  0.00           C  
HETATM   30  O8  UNL     1     -12.145  -2.507   3.070  1.00  0.00           O  
HETATM   31  C23 UNL     1     -12.321  -1.126   1.184  1.00  0.00           C  
HETATM   32  O9  UNL     1     -13.501  -0.563   1.636  1.00  0.00           O  
HETATM   33  C24 UNL     1     -11.560  -0.058   0.385  1.00  0.00           C  
HETATM   34  O10 UNL     1     -11.619   1.114   1.130  1.00  0.00           O  
HETATM   35  C25 UNL     1      -8.682   1.699  -2.039  1.00  0.00           C  
HETATM   36  O11 UNL     1      -8.758   1.431  -3.386  1.00  0.00           O  
HETATM   37  C26 UNL     1      -7.338   2.352  -1.775  1.00  0.00           C  
HETATM   38  O12 UNL     1      -7.329   2.534  -0.366  1.00  0.00           O  
HETATM   39  C27 UNL     1      -3.815   2.172   0.147  1.00  0.00           C  
HETATM   40  C28 UNL     1      -2.738   1.448   0.913  1.00  0.00           C  
HETATM   41  C29 UNL     1      -1.494   1.460   0.069  1.00  0.00           C  
HETATM   42  C30 UNL     1      -1.215   2.955  -0.204  1.00  0.00           C  
HETATM   43  C31 UNL     1      -0.271   0.908   0.654  1.00  0.00           C  
HETATM   44  C32 UNL     1      -0.344  -0.270   1.550  1.00  0.00           C  
HETATM   45  C33 UNL     1       0.988  -1.012   1.631  1.00  0.00           C  
HETATM   46  C34 UNL     1       2.179  -0.133   1.458  1.00  0.00           C  
HETATM   47  C35 UNL     1       2.155   0.815   2.676  1.00  0.00           C  
HETATM   48  C36 UNL     1       3.479  -0.675   1.337  1.00  0.00           C  
HETATM   49  C37 UNL     1       3.993  -1.964   1.746  1.00  0.00           C  
HETATM   50  C38 UNL     1       3.246  -3.200   1.464  1.00  0.00           C  
HETATM   51  C39 UNL     1       9.664  -2.434  -0.142  1.00  0.00           C  
HETATM   52  O13 UNL     1       9.887  -1.457  -0.971  1.00  0.00           O  
HETATM   53  C40 UNL     1       9.897  -0.134  -0.757  1.00  0.00           C  
HETATM   54  O14 UNL     1       8.991   0.603  -1.453  1.00  0.00           O  
HETATM   55  C41 UNL     1       9.455   1.666  -2.158  1.00  0.00           C  
HETATM   56  C42 UNL     1       8.327   2.435  -2.843  1.00  0.00           C  
HETATM   57  O15 UNL     1       7.640   1.621  -3.740  1.00  0.00           O  
HETATM   58  C43 UNL     1      10.314   2.636  -1.353  1.00  0.00           C  
HETATM   59  O16 UNL     1      11.121   3.310  -2.273  1.00  0.00           O  
HETATM   60  C44 UNL     1      11.229   1.880  -0.413  1.00  0.00           C  
HETATM   61  O17 UNL     1      12.471   2.504  -0.403  1.00  0.00           O  
HETATM   62  C45 UNL     1      11.299   0.468  -0.943  1.00  0.00           C  
HETATM   63  O18 UNL     1      12.218  -0.226  -0.149  1.00  0.00           O  
HETATM   64  H1  UNL     1       9.331  -4.381   1.270  1.00  0.00           H  
HETATM   65  H2  UNL     1       7.528  -4.599   1.175  1.00  0.00           H  
HETATM   66  H3  UNL     1       8.251  -3.505   2.388  1.00  0.00           H  
HETATM   67  H4  UNL     1       7.563  -2.932  -0.381  1.00  0.00           H  
HETATM   68  H5  UNL     1       7.613  -0.663   0.417  1.00  0.00           H  
HETATM   69  H6  UNL     1       8.465  -1.116   1.936  1.00  0.00           H  
HETATM   70  H7  UNL     1       6.465  -2.565   2.543  1.00  0.00           H  
HETATM   71  H8  UNL     1       6.106  -0.808   2.428  1.00  0.00           H  
HETATM   72  H9  UNL     1       4.844  -3.170  -0.604  1.00  0.00           H  
HETATM   73  H10 UNL     1       3.222  -1.610  -0.646  1.00  0.00           H  
HETATM   74  H11 UNL     1       4.102   1.282  -0.436  1.00  0.00           H  
HETATM   75  H12 UNL     1       3.069   0.494  -1.696  1.00  0.00           H  
HETATM   76  H13 UNL     1       2.097   1.866   0.534  1.00  0.00           H  
HETATM   77  H14 UNL     1       0.613  -0.589  -0.571  1.00  0.00           H  
HETATM   78  H15 UNL     1       1.166   0.677  -2.482  1.00  0.00           H  
HETATM   79  H16 UNL     1       0.585   2.209  -1.846  1.00  0.00           H  
HETATM   80  H17 UNL     1      -1.098   0.123  -3.027  1.00  0.00           H  
HETATM   81  H18 UNL     1      -3.389  -0.105  -2.402  1.00  0.00           H  
HETATM   82  H19 UNL     1      -3.432  -0.469  -0.612  1.00  0.00           H  
HETATM   83  H20 UNL     1      -3.871   2.179  -1.976  1.00  0.00           H  
HETATM   84  H21 UNL     1      -5.617   1.983  -2.894  1.00  0.00           H  
HETATM   85  H22 UNL     1      -8.202  -1.075  -2.808  1.00  0.00           H  
HETATM   86  H23 UNL     1      -7.553  -2.101  -0.762  1.00  0.00           H  
HETATM   87  H24 UNL     1      -6.210  -0.992  -0.457  1.00  0.00           H  
HETATM   88  H25 UNL     1      -6.107  -3.241  -1.754  1.00  0.00           H  
HETATM   89  H26 UNL     1      -8.176   0.526  -0.280  1.00  0.00           H  
HETATM   90  H27 UNL     1      -9.384   0.047   0.763  1.00  0.00           H  
HETATM   91  H28 UNL     1     -10.171  -3.156   1.955  1.00  0.00           H  
HETATM   92  H29 UNL     1      -8.990  -0.445   2.779  1.00  0.00           H  
HETATM   93  H30 UNL     1      -8.042  -1.804   1.978  1.00  0.00           H  
HETATM   94  H31 UNL     1      -8.895  -2.126   3.512  1.00  0.00           H  
HETATM   95  H32 UNL     1     -11.232  -0.641   3.009  1.00  0.00           H  
HETATM   96  H33 UNL     1     -13.091  -2.221   3.192  1.00  0.00           H  
HETATM   97  H34 UNL     1     -12.512  -2.042   0.589  1.00  0.00           H  
HETATM   98  H35 UNL     1     -13.298   0.355   1.953  1.00  0.00           H  
HETATM   99  H36 UNL     1     -12.108   0.021  -0.596  1.00  0.00           H  
HETATM  100  H37 UNL     1     -11.953   1.867   0.584  1.00  0.00           H  
HETATM  101  H38 UNL     1      -9.499   2.287  -1.631  1.00  0.00           H  
HETATM  102  H39 UNL     1      -8.260   2.049  -3.957  1.00  0.00           H  
HETATM  103  H40 UNL     1      -7.255   3.314  -2.281  1.00  0.00           H  
HETATM  104  H41 UNL     1      -6.942   3.402  -0.104  1.00  0.00           H  
HETATM  105  H42 UNL     1      -3.666   3.238   0.002  1.00  0.00           H  
HETATM  106  H43 UNL     1      -4.745   2.085   0.778  1.00  0.00           H  
HETATM  107  H44 UNL     1      -2.538   2.043   1.822  1.00  0.00           H  
HETATM  108  H45 UNL     1      -3.100   0.460   1.167  1.00  0.00           H  
HETATM  109  H46 UNL     1      -1.481   3.252  -1.219  1.00  0.00           H  
HETATM  110  H47 UNL     1      -1.810   3.606   0.500  1.00  0.00           H  
HETATM  111  H48 UNL     1      -0.156   3.220   0.091  1.00  0.00           H  
HETATM  112  H49 UNL     1       0.218   1.728   1.283  1.00  0.00           H  
HETATM  113  H50 UNL     1      -1.109  -1.021   1.256  1.00  0.00           H  
HETATM  114  H51 UNL     1      -0.676   0.093   2.555  1.00  0.00           H  
HETATM  115  H52 UNL     1       0.954  -1.847   0.941  1.00  0.00           H  
HETATM  116  H53 UNL     1       1.028  -1.355   2.709  1.00  0.00           H  
HETATM  117  H54 UNL     1       1.214   0.741   3.241  1.00  0.00           H  
HETATM  118  H55 UNL     1       2.973   0.474   3.384  1.00  0.00           H  
HETATM  119  H56 UNL     1       2.361   1.856   2.407  1.00  0.00           H  
HETATM  120  H57 UNL     1       4.236   0.097   1.692  1.00  0.00           H  
HETATM  121  H58 UNL     1       4.230  -1.947   2.837  1.00  0.00           H  
HETATM  122  H59 UNL     1       2.400  -3.401   2.172  1.00  0.00           H  
HETATM  123  H60 UNL     1       2.946  -3.329   0.401  1.00  0.00           H  
HETATM  124  H61 UNL     1       3.954  -4.063   1.652  1.00  0.00           H  
HETATM  125  H62 UNL     1      10.307  -2.441   0.797  1.00  0.00           H  
HETATM  126  H63 UNL     1       9.940  -3.470  -0.573  1.00  0.00           H  
HETATM  127  H64 UNL     1       9.706   0.068   0.342  1.00  0.00           H  
HETATM  128  H65 UNL     1      10.091   1.309  -2.997  1.00  0.00           H  
HETATM  129  H66 UNL     1       8.793   3.235  -3.443  1.00  0.00           H  
HETATM  130  H67 UNL     1       7.594   2.809  -2.111  1.00  0.00           H  
HETATM  131  H68 UNL     1       6.812   2.151  -3.977  1.00  0.00           H  
HETATM  132  H69 UNL     1       9.608   3.305  -0.819  1.00  0.00           H  
HETATM  133  H70 UNL     1      12.080   3.141  -2.173  1.00  0.00           H  
HETATM  134  H71 UNL     1      10.738   1.908   0.584  1.00  0.00           H  
HETATM  135  H72 UNL     1      12.526   2.996   0.469  1.00  0.00           H  
HETATM  136  H73 UNL     1      11.612   0.517  -1.995  1.00  0.00           H  
HETATM  137  H74 UNL     1      12.916  -0.691  -0.670  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3   51   67
CONECT    3    4   68   69
CONECT    4    5   70   71
CONECT    5    6    7   49
CONECT    6   72
CONECT    7    8
CONECT    8    9   48   73
CONECT    9   10   74   75
CONECT   10   11   46   76
CONECT   11   12   43   77
CONECT   12   13   78   79
CONECT   13   14   14   80
CONECT   14   15   41
CONECT   15   16   81   82
CONECT   16   17   39   83
CONECT   17   18
CONECT   18   19   37   84
CONECT   19   20
CONECT   20   21   23   85
CONECT   21   22   86   87
CONECT   22   88
CONECT   23   24   35   89
CONECT   24   25
CONECT   25   26   33   90
CONECT   26   27
CONECT   27   28   29   91
CONECT   28   92   93   94
CONECT   29   30   31   95
CONECT   30   96
CONECT   31   32   33   97
CONECT   32   98
CONECT   33   34   99
CONECT   34  100
CONECT   35   36   37  101
CONECT   36  102
CONECT   37   38  103
CONECT   38  104
CONECT   39   40  105  106
CONECT   40   41  107  108
CONECT   41   42   43
CONECT   42  109  110  111
CONECT   43   44  112
CONECT   44   45  113  114
CONECT   45   46  115  116
CONECT   46   47   48
CONECT   47  117  118  119
CONECT   48   49  120
CONECT   49   50  121
CONECT   50  122  123  124
CONECT   51   52  125  126
CONECT   52   53
CONECT   53   54   62  127
CONECT   54   55
CONECT   55   56   58  128
CONECT   56   57  129  130
CONECT   57  131
CONECT   58   59   60  132
CONECT   59  133
CONECT   60   61   62  134
CONECT   61  135
CONECT   62   63  136
CONECT   63  137
END
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SMILES for HMDB0034063 (Asparasaponin II)

CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0034063 (Asparasaponin II)

InChI=1S/C45H74O18/c1-19(18-57-40-36(53)34(51)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-38(55)35(52)39(29(17-47)61-42)62-41-37(54)33(50)31(48)21(3)58-41/h6,19-21,23-42,46-56H,7-18H2,1-5H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC45H74O18
Average Molecular Weight903.0583
Monoisotopic Molecular Weight902.487515564
IUPAC Name2-[(4,5-dihydroxy-6-{[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]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
Traditional Name2-[(4,5-dihydroxy-6-{[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]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
CAS Registry Number60433-66-1
SMILES
CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C45H74O18/c1-19(18-57-40-36(53)34(51)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-38(55)35(52)39(29(17-47)61-42)62-41-37(54)33(50)31(48)21(3)58-41/h6,19-21,23-42,46-56H,7-18H2,1-5H3
InChI KeyRKFMVZQLJBGJKK-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
  • 22-hydroxysteroid
  • Diterpenoid
  • Hydroxysteroid
  • Terpene glycoside
  • Delta-5-steroid
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Disaccharide
  • O-glycosyl compound
  • Glycosyl compound
  • Fatty acyl
  • Oxane
  • Tetrahydrofuran
  • Secondary alcohol
  • Hemiacetal
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Oxacycle
  • Organooxygen compound
  • Alcohol
  • Organic oxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • 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 Solubility0.38 g/LALOGPS
logP0.11ALOGPS
logP-0.5ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)11.51ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area287.14 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity219.47 m³·mol⁻¹ChemAxon
Polarizability98.11 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+H]+293.0630932474
DeepCCS[M-H]-291.23530932474
DeepCCS[M-2H]-324.58930932474
DeepCCS[M+Na]+298.66630932474
AllCCS[M+H]+285.932859911
AllCCS[M+H-H2O]+286.332859911
AllCCS[M+NH4]+285.532859911
AllCCS[M+Na]+285.432859911
AllCCS[M-H]-270.732859911
AllCCS[M+Na-2H]-276.832859911
AllCCS[M+HCOO]-283.532859911

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, 2022.4.84 minutes32390414
Predicted by Siyang on May 30, 202214.8715 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.94 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid215.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3497.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid152.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid180.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid193.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid186.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid472.5 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 Acid617.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)442.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1037.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid597.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1645.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid406.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid416.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate342.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA339.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water90.2 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparasaponin II 10V, Positive-QTOFsplash10-002r-0101190831-9ee95d4562c3455dd0b22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparasaponin II 20V, Positive-QTOFsplash10-002s-0220490400-cbac653b4d0c072d9c012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparasaponin II 40V, Positive-QTOFsplash10-002s-2412390210-e66235a0dc7238b6b5f52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparasaponin II 10V, Negative-QTOFsplash10-115c-2730164946-99f49bb5963fa5fa12b82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparasaponin II 20V, Negative-QTOFsplash10-01rx-3910181450-8b01d4fc274dc596d6672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparasaponin II 40V, Negative-QTOFsplash10-0006-6900281100-14403f1243d4af0f3cbe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparasaponin II 10V, Negative-QTOFsplash10-0udi-0100000329-7cfb8ef502755424ed0c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparasaponin II 20V, Negative-QTOFsplash10-0f76-9500000332-363acf912ee1e260ec0c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparasaponin II 40V, Negative-QTOFsplash10-01ox-9200041100-9c08683392efa75c81002021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparasaponin II 10V, Positive-QTOFsplash10-0fbi-0900010535-38d8af93f8d2c015907f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparasaponin II 20V, Positive-QTOFsplash10-004j-3902060301-31cc15e437700fa7d2552021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparasaponin II 40V, Positive-QTOFsplash10-0a4i-9800323320-3ecc169f07f30ee140422021-09-22Wishart 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 IDFDB012312
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC17470
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75144773
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1840161
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.