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Showing metabocard for Cynarasaponin J (HMDB0039560)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:03:34 UTC
Update Date2022-03-07 02:56:15 UTC
HMDB IDHMDB0039560
Secondary Accession Numbers
  • HMDB39560
Metabolite Identification
Common NameCynarasaponin J
DescriptionCynarasaponin J 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 small amount of articles have been published on Cynarasaponin J.
Structure
Data?1563863397
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039560 (Cynarasaponin J)


  Mrv0541 02241208462D          

 66 73  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0039560 (Cynarasaponin J)

HMDB0039560
     RDKit          3D
Cynarasaponin J
140147  0  0  0  0  0  0  0  0999 V2000
   -7.2362   -1.6989    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0039560 (Cynarasaponin J)


  Mrv0541 02241208462D          

 66 73  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0039560

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OCC(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC4(C)C3(C)CCC2(CC1O)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H74O19/c1-42(2)16-21-20-8-9-25-44(5)12-11-27(63-40-36(32(55)31(54)35(64-40)37(58)59)65-38-33(56)28(51)22(49)19-61-38)43(3,4)24(44)10-13-46(25,7)45(20,6)14-15-47(21,17-26(42)50)41(60)66-39-34(57)30(53)29(52)23(18-48)62-39/h8,21-36,38-40,48-57H,9-19H2,1-7H3,(H,58,59)

> <INCHI_KEY>
WFSMZACCERKEEN-UHFFFAOYSA-N

> <FORMULA>
C47H74O19

> <MOLECULAR_WEIGHT>
943.0791

> <EXACT_MASS>
942.482430186

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
99.1620819670716

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxy-6-{[10-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
0.5048924616666661

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.90563117689139

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.465595095178047

> <JCHEM_PKA_STRONGEST_BASIC>
-3.672687979293748

> <JCHEM_POLAR_SURFACE_AREA>
312.05

> <JCHEM_REFRACTIVITY>
226.3027000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-6-{[10-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039560 (Cynarasaponin J)

HMDB0039560
     RDKit          3D
Cynarasaponin J
140147  0  0  0  0  0  0  0  0999 V2000
   -7.2362   -1.6989    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3396   -1.1335    1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2892   -2.1850    2.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9594   -1.0398    0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1030   -0.1287    1.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6698   -0.1754    1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186   -1.2498    0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -1.4400    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235   -0.3269    1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683   -0.3292    0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028   -0.5590    2.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421   -1.5885    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493   -1.5970   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850   -0.5227   -1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2192   -0.2891   -1.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0032   -0.8355   -2.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5990    0.1148   -2.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7215   -0.2656   -3.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8657    0.5499   -2.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7054    1.4262   -2.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1663    0.3799   -3.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9910   -1.7177   -3.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1849   -2.2942   -4.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8719   -2.4830   -2.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1568   -2.7333   -1.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9850   -1.7658   -1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7225   -1.1738   -0.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5579   -1.5303    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8271   -1.8460    1.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7122   -2.4253    2.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6017   -1.7840    3.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4477   -2.5298    3.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3984   -0.3523    3.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3633    0.2534    3.8289 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1084   -0.2723    1.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    0.7823    1.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0247    0.6705   -1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145    0.8785   -2.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564    1.9036   -1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658    0.8467    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275    1.9836   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2147    2.1343    0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7507    1.2205    1.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2128    1.7540    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7149    2.8806    0.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7570    2.3271   -1.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0947    1.0695   -1.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5366    1.0781   -3.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3950    2.3051   -4.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2503    0.2778   -3.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0038    0.1364   -4.8627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1356    1.0403   -2.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5574    1.8563   -3.8714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9701    1.0870    2.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9208    0.1245    1.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8472   -0.2469    2.9751 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0039560 (Cynarasaponin J)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.001  -1.541   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.001  -3.081   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -3.851   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.668  -3.081   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.668  -0.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.668  -1.541   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   0.769   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.001   1.539   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.333   0.769   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.668   1.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.668   3.079   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.000  -0.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  -1.541   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  -3.079   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.670  -3.849   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.002  -0.001   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.337   0.769   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.669  -0.001   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003   0.769   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.338  -0.001   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.670  -2.311   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.002  -1.541   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.337  -2.311   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -1.541   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.003  -2.311   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.991  -5.030   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.000  -3.851   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.012  -5.030   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.337  -3.851   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.333  -2.311   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.333  -0.771   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.668  -1.541   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.000  -0.771   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.000   0.769   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335   1.539   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335   3.079   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.670   3.849   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.012   5.030   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.000   3.849   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.991   5.030   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.335  -1.541   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.335  -0.001   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.670   0.769   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -8.002  -3.079   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.337  -3.849   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -10.669  -3.079   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.669  -1.539   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -12.003  -0.769   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -4.000   0.771   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -5.335   1.541   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.335   3.081   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -4.000   3.851   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -12.003  -5.391   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -12.003  -3.849   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -13.338  -3.081   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -9.337   0.771   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -9.337  -0.769   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -8.002  -1.539   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -6.670  -0.769   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -6.670   0.771   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -8.002   1.541   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -8.002   3.081   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -6.670   3.849   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -6.670   5.391   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       0.771  -2.876   0.000  0.00  0.00           C+0
CONECT    1    2    7   32   66                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    6   28                                                  
CONECT    5    6                                                            
CONECT    6    4    5    7   13                                             
CONECT    7    1    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   32                                                  
CONECT   11   10   12   35                                                  
CONECT   12   11   40                                                       
CONECT   13    6   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   45                                                       
CONECT   17   18   23   44                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   17   22   24                                                  
CONECT   24   23   25   30                                                  
CONECT   25   19   24   26                                                  
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28    4   15   27   29                                             
CONECT   29   28                                                            
CONECT   30   24                                                            
CONECT   31   32                                                            
CONECT   32    1   10   31   33                                             
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   11   34   36   43                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40   12   37   39   41                                             
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43   35   42   44                                                  
CONECT   44   17   43                                                       
CONECT   45   16   46   59                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   55                                                  
CONECT   48   47   49   58                                                  
CONECT   49   48                                                            
CONECT   50   51                                                            
CONECT   51   50   52   61                                                  
CONECT   52   51   53   64                                                  
CONECT   53   52                                                            
CONECT   54   55                                                            
CONECT   55   47   54   56                                                  
CONECT   56   55                                                            
CONECT   57   58                                                            
CONECT   58   48   57   59                                                  
CONECT   59   45   58   60                                                  
CONECT   60   59   61                                                       
CONECT   61   51   60   62                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   52   63   65                                                  
CONECT   65   64                                                            
CONECT   66    1                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  146    0
END
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3D PDB for HMDB0039560 (Cynarasaponin J)

COMPND    HMDB0039560
HETATM    1  C1  UNL     1      -7.236  -1.699   0.358  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.340  -1.133   1.442  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.289  -2.185   2.536  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.959  -1.040   0.834  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.103  -0.129   1.674  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.670  -0.175   1.423  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.119  -1.250   0.830  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.691  -1.440   0.516  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.124  -0.327   1.141  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.568  -0.329   0.798  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.303  -0.559   2.157  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.942  -1.588   0.021  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.449  -1.597  -0.078  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.885  -0.523  -1.082  1.00  0.00           C  
HETATM   15  O1  UNL     1       5.219  -0.289  -1.075  1.00  0.00           O  
HETATM   16  C15 UNL     1       6.003  -0.836  -2.020  1.00  0.00           C  
HETATM   17  O2  UNL     1       6.599   0.115  -2.788  1.00  0.00           O  
HETATM   18  C16 UNL     1       7.721  -0.266  -3.474  1.00  0.00           C  
HETATM   19  C17 UNL     1       8.866   0.550  -2.984  1.00  0.00           C  
HETATM   20  O3  UNL     1       8.705   1.426  -2.107  1.00  0.00           O  
HETATM   21  O4  UNL     1      10.166   0.380  -3.474  1.00  0.00           O  
HETATM   22  C18 UNL     1       7.991  -1.718  -3.586  1.00  0.00           C  
HETATM   23  O5  UNL     1       7.185  -2.294  -4.546  1.00  0.00           O  
HETATM   24  C19 UNL     1       7.872  -2.483  -2.290  1.00  0.00           C  
HETATM   25  O6  UNL     1       9.157  -2.733  -1.796  1.00  0.00           O  
HETATM   26  C20 UNL     1       6.985  -1.766  -1.323  1.00  0.00           C  
HETATM   27  O7  UNL     1       7.723  -1.174  -0.358  1.00  0.00           O  
HETATM   28  C21 UNL     1       7.558  -1.530   0.950  1.00  0.00           C  
HETATM   29  O8  UNL     1       8.827  -1.846   1.475  1.00  0.00           O  
HETATM   30  C22 UNL     1       8.712  -2.425   2.735  1.00  0.00           C  
HETATM   31  C23 UNL     1       7.602  -1.784   3.537  1.00  0.00           C  
HETATM   32  O9  UNL     1       6.448  -2.530   3.581  1.00  0.00           O  
HETATM   33  C24 UNL     1       7.398  -0.352   3.120  1.00  0.00           C  
HETATM   34  O10 UNL     1       6.363   0.253   3.829  1.00  0.00           O  
HETATM   35  C25 UNL     1       7.108  -0.272   1.668  1.00  0.00           C  
HETATM   36  O11 UNL     1       7.815   0.782   1.042  1.00  0.00           O  
HETATM   37  C26 UNL     1       3.025   0.670  -1.045  1.00  0.00           C  
HETATM   38  C27 UNL     1       2.214   0.879  -2.304  1.00  0.00           C  
HETATM   39  C28 UNL     1       3.956   1.904  -1.058  1.00  0.00           C  
HETATM   40  C29 UNL     1       2.166   0.847   0.186  1.00  0.00           C  
HETATM   41  C30 UNL     1       1.227   1.984  -0.137  1.00  0.00           C  
HETATM   42  C31 UNL     1       0.215   2.134   0.997  1.00  0.00           C  
HETATM   43  C32 UNL     1      -0.632   0.918   0.858  1.00  0.00           C  
HETATM   44  C33 UNL     1      -1.280   0.975  -0.517  1.00  0.00           C  
HETATM   45  C34 UNL     1      -1.810   0.966   1.837  1.00  0.00           C  
HETATM   46  C35 UNL     1      -1.375   0.670   3.262  1.00  0.00           C  
HETATM   47  C36 UNL     1      -2.496   2.272   1.709  1.00  0.00           C  
HETATM   48  C37 UNL     1      -3.835   2.260   2.347  1.00  0.00           C  
HETATM   49  C38 UNL     1      -4.751   1.220   1.713  1.00  0.00           C  
HETATM   50  C39 UNL     1      -5.213   1.754   0.424  1.00  0.00           C  
HETATM   51  O12 UNL     1      -4.715   2.881   0.070  1.00  0.00           O  
HETATM   52  O13 UNL     1      -6.102   1.214  -0.452  1.00  0.00           O  
HETATM   53  C40 UNL     1      -6.451   1.841  -1.666  1.00  0.00           C  
HETATM   54  O14 UNL     1      -7.757   2.327  -1.591  1.00  0.00           O  
HETATM   55  C41 UNL     1      -8.715   1.385  -1.895  1.00  0.00           C  
HETATM   56  C42 UNL     1     -10.083   1.974  -1.616  1.00  0.00           C  
HETATM   57  O15 UNL     1     -11.095   1.070  -1.911  1.00  0.00           O  
HETATM   58  C43 UNL     1      -8.537   1.078  -3.373  1.00  0.00           C  
HETATM   59  O16 UNL     1      -8.395   2.305  -4.031  1.00  0.00           O  
HETATM   60  C44 UNL     1      -7.250   0.278  -3.492  1.00  0.00           C  
HETATM   61  O17 UNL     1      -7.004   0.136  -4.863  1.00  0.00           O  
HETATM   62  C45 UNL     1      -6.136   1.040  -2.869  1.00  0.00           C  
HETATM   63  O18 UNL     1      -5.557   1.856  -3.871  1.00  0.00           O  
HETATM   64  C46 UNL     1      -5.970   1.087   2.604  1.00  0.00           C  
HETATM   65  C47 UNL     1      -6.921   0.125   1.950  1.00  0.00           C  
HETATM   66  O19 UNL     1      -7.847  -0.247   2.975  1.00  0.00           O  
HETATM   67  H1  UNL     1      -6.811  -1.529  -0.668  1.00  0.00           H  
HETATM   68  H2  UNL     1      -7.427  -2.784   0.492  1.00  0.00           H  
HETATM   69  H3  UNL     1      -8.231  -1.213   0.343  1.00  0.00           H  
HETATM   70  H4  UNL     1      -5.248  -2.345   2.877  1.00  0.00           H  
HETATM   71  H5  UNL     1      -6.607  -3.189   2.143  1.00  0.00           H  
HETATM   72  H6  UNL     1      -6.997  -1.934   3.340  1.00  0.00           H  
HETATM   73  H7  UNL     1      -4.557  -2.070   0.918  1.00  0.00           H  
HETATM   74  H8  UNL     1      -4.960  -0.778  -0.237  1.00  0.00           H  
HETATM   75  H9  UNL     1      -4.228  -0.542   2.732  1.00  0.00           H  
HETATM   76  H10 UNL     1      -2.768  -2.056   0.552  1.00  0.00           H  
HETATM   77  H11 UNL     1      -0.576  -1.549  -0.560  1.00  0.00           H  
HETATM   78  H12 UNL     1      -0.382  -2.399   1.029  1.00  0.00           H  
HETATM   79  H13 UNL     1       0.002  -0.523   2.254  1.00  0.00           H  
HETATM   80  H14 UNL     1       2.358  -1.623   2.393  1.00  0.00           H  
HETATM   81  H15 UNL     1       1.664  -0.074   2.916  1.00  0.00           H  
HETATM   82  H16 UNL     1       3.259  -0.012   2.167  1.00  0.00           H  
HETATM   83  H17 UNL     1       1.677  -2.503   0.619  1.00  0.00           H  
HETATM   84  H18 UNL     1       1.519  -1.603  -0.975  1.00  0.00           H  
HETATM   85  H19 UNL     1       3.718  -2.623  -0.436  1.00  0.00           H  
HETATM   86  H20 UNL     1       3.866  -1.496   0.911  1.00  0.00           H  
HETATM   87  H21 UNL     1       3.706  -1.079  -2.035  1.00  0.00           H  
HETATM   88  H22 UNL     1       5.409  -1.480  -2.699  1.00  0.00           H  
HETATM   89  H23 UNL     1       7.559   0.100  -4.537  1.00  0.00           H  
HETATM   90  H24 UNL     1      10.335   0.458  -4.486  1.00  0.00           H  
HETATM   91  H25 UNL     1       9.049  -1.823  -3.962  1.00  0.00           H  
HETATM   92  H26 UNL     1       7.678  -3.101  -4.896  1.00  0.00           H  
HETATM   93  H27 UNL     1       7.477  -3.502  -2.561  1.00  0.00           H  
HETATM   94  H28 UNL     1       9.016  -3.134  -0.906  1.00  0.00           H  
HETATM   95  H29 UNL     1       6.340  -2.523  -0.832  1.00  0.00           H  
HETATM   96  H30 UNL     1       6.820  -2.309   1.145  1.00  0.00           H  
HETATM   97  H31 UNL     1       9.666  -2.275   3.250  1.00  0.00           H  
HETATM   98  H32 UNL     1       8.457  -3.489   2.598  1.00  0.00           H  
HETATM   99  H33 UNL     1       7.976  -1.750   4.607  1.00  0.00           H  
HETATM  100  H34 UNL     1       5.826  -2.267   4.291  1.00  0.00           H  
HETATM  101  H35 UNL     1       8.327   0.261   3.304  1.00  0.00           H  
HETATM  102  H36 UNL     1       6.442   1.233   3.863  1.00  0.00           H  
HETATM  103  H37 UNL     1       6.012  -0.073   1.517  1.00  0.00           H  
HETATM  104  H38 UNL     1       8.730   0.518   0.779  1.00  0.00           H  
HETATM  105  H39 UNL     1       2.071   1.952  -2.550  1.00  0.00           H  
HETATM  106  H40 UNL     1       2.875   0.495  -3.136  1.00  0.00           H  
HETATM  107  H41 UNL     1       1.302   0.291  -2.376  1.00  0.00           H  
HETATM  108  H42 UNL     1       3.365   2.823  -1.320  1.00  0.00           H  
HETATM  109  H43 UNL     1       4.419   2.088  -0.091  1.00  0.00           H  
HETATM  110  H44 UNL     1       4.664   1.788  -1.904  1.00  0.00           H  
HETATM  111  H45 UNL     1       2.838   1.329   0.994  1.00  0.00           H  
HETATM  112  H46 UNL     1       0.668   1.826  -1.061  1.00  0.00           H  
HETATM  113  H47 UNL     1       1.767   2.967  -0.125  1.00  0.00           H  
HETATM  114  H48 UNL     1      -0.390   3.031   0.776  1.00  0.00           H  
HETATM  115  H49 UNL     1       0.735   2.204   1.978  1.00  0.00           H  
HETATM  116  H50 UNL     1      -1.281   2.051  -0.878  1.00  0.00           H  
HETATM  117  H51 UNL     1      -0.792   0.381  -1.278  1.00  0.00           H  
HETATM  118  H52 UNL     1      -2.388   0.754  -0.472  1.00  0.00           H  
HETATM  119  H53 UNL     1      -1.533  -0.396   3.536  1.00  0.00           H  
HETATM  120  H54 UNL     1      -2.047   1.221   3.993  1.00  0.00           H  
HETATM  121  H55 UNL     1      -0.363   1.055   3.497  1.00  0.00           H  
HETATM  122  H56 UNL     1      -2.557   2.533   0.654  1.00  0.00           H  
HETATM  123  H57 UNL     1      -1.909   3.088   2.194  1.00  0.00           H  
HETATM  124  H58 UNL     1      -3.822   2.063   3.440  1.00  0.00           H  
HETATM  125  H59 UNL     1      -4.308   3.251   2.215  1.00  0.00           H  
HETATM  126  H60 UNL     1      -5.826   2.786  -1.723  1.00  0.00           H  
HETATM  127  H61 UNL     1      -8.584   0.424  -1.366  1.00  0.00           H  
HETATM  128  H62 UNL     1     -10.126   2.168  -0.512  1.00  0.00           H  
HETATM  129  H63 UNL     1     -10.200   2.941  -2.122  1.00  0.00           H  
HETATM  130  H64 UNL     1     -11.389   0.523  -1.141  1.00  0.00           H  
HETATM  131  H65 UNL     1      -9.407   0.539  -3.806  1.00  0.00           H  
HETATM  132  H66 UNL     1      -8.237   3.062  -3.427  1.00  0.00           H  
HETATM  133  H67 UNL     1      -7.431  -0.712  -3.006  1.00  0.00           H  
HETATM  134  H68 UNL     1      -6.462  -0.693  -5.005  1.00  0.00           H  
HETATM  135  H69 UNL     1      -5.317   0.316  -2.605  1.00  0.00           H  
HETATM  136  H70 UNL     1      -5.720   2.810  -3.655  1.00  0.00           H  
HETATM  137  H71 UNL     1      -6.498   2.058   2.720  1.00  0.00           H  
HETATM  138  H72 UNL     1      -5.683   0.722   3.626  1.00  0.00           H  
HETATM  139  H73 UNL     1      -7.547   0.685   1.224  1.00  0.00           H  
HETATM  140  H74 UNL     1      -8.749  -0.383   2.561  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3    4   65
CONECT    3   70   71   72
CONECT    4    5   73   74
CONECT    5    6   49   75
CONECT    6    7    7   45
CONECT    7    8   76
CONECT    8    9   77   78
CONECT    9   10   43   79
CONECT   10   11   12   40
CONECT   11   80   81   82
CONECT   12   13   83   84
CONECT   13   14   85   86
CONECT   14   15   37   87
CONECT   15   16
CONECT   16   17   26   88
CONECT   17   18
CONECT   18   19   22   89
CONECT   19   20   20   21
CONECT   21   90
CONECT   22   23   24   91
CONECT   23   92
CONECT   24   25   26   93
CONECT   25   94
CONECT   26   27   95
CONECT   27   28
CONECT   28   29   35   96
CONECT   29   30
CONECT   30   31   97   98
CONECT   31   32   33   99
CONECT   32  100
CONECT   33   34   35  101
CONECT   34  102
CONECT   35   36  103
CONECT   36  104
CONECT   37   38   39   40
CONECT   38  105  106  107
CONECT   39  108  109  110
CONECT   40   41  111
CONECT   41   42  112  113
CONECT   42   43  114  115
CONECT   43   44   45
CONECT   44  116  117  118
CONECT   45   46   47
CONECT   46  119  120  121
CONECT   47   48  122  123
CONECT   48   49  124  125
CONECT   49   50   64
CONECT   50   51   51   52
CONECT   52   53
CONECT   53   54   62  126
CONECT   54   55
CONECT   55   56   58  127
CONECT   56   57  128  129
CONECT   57  130
CONECT   58   59   60  131
CONECT   59  132
CONECT   60   61   62  133
CONECT   61  134
CONECT   62   63  135
CONECT   63  136
CONECT   64   65  137  138
CONECT   65   66  139
CONECT   66  140
END
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SMILES for HMDB0039560 (Cynarasaponin J)

CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OCC(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC4(C)C3(C)CCC2(CC1O)C(=O)OC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0039560 (Cynarasaponin J)

InChI=1S/C47H74O19/c1-42(2)16-21-20-8-9-25-44(5)12-11-27(63-40-36(32(55)31(54)35(64-40)37(58)59)65-38-33(56)28(51)22(49)19-61-38)43(3,4)24(44)10-13-46(25,7)45(20,6)14-15-47(21,17-26(42)50)41(60)66-39-34(57)30(53)29(52)23(18-48)62-39/h8,21-36,38-40,48-57H,9-19H2,1-7H3,(H,58,59)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,4-Dihydroxy-6-{[10-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylateHMDB
Chemical FormulaC47H74O19
Average Molecular Weight943.0791
Monoisotopic Molecular Weight942.482430186
IUPAC Name3,4-dihydroxy-6-{[10-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
Traditional Name3,4-dihydroxy-6-{[10-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
CAS Registry Number117804-15-6
SMILES
CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OCC(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC4(C)C3(C)CCC2(CC1O)C(=O)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C47H74O19/c1-42(2)16-21-20-8-9-25-44(5)12-11-27(63-40-36(32(55)31(54)35(64-40)37(58)59)65-38-33(56)28(51)22(49)19-61-38)43(3,4)24(44)10-13-46(25,7)45(20,6)14-15-47(21,17-26(42)50)41(60)66-39-34(57)30(53)29(52)23(18-48)62-39/h8,21-36,38-40,48-57H,9-19H2,1-7H3,(H,58,59)
InChI KeyWFSMZACCERKEEN-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
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Dicarboxylic acid or derivatives
  • Pyran
  • Hydroxy acid
  • Oxane
  • Cyclic alcohol
  • Carboxylic acid ester
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid
  • Acetal
  • Carboxylic acid derivative
  • Polyol
  • Primary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • 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 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 Solubility0.28 g/LALOGPS
logP1.5ALOGPS
logP0.5ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)3.47ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area312.05 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity226.3 m³·mol⁻¹ChemAxon
Polarizability99.16 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]+290.22430932474
DeepCCS[M-H]-288.39930932474
DeepCCS[M-2H]-322.27830932474
DeepCCS[M+Na]+296.05830932474
AllCCS[M+H]+297.932859911
AllCCS[M+H-H2O]+298.232859911
AllCCS[M+NH4]+297.632859911
AllCCS[M+Na]+297.532859911
AllCCS[M-H]-257.032859911
AllCCS[M+Na-2H]-263.132859911
AllCCS[M+HCOO]-269.832859911

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, 2022.6.34 minutes32390414
Predicted by Siyang on May 30, 202215.3589 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.03 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid176.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3255.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid154.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid187.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid193.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid217.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid485.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid749.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)504.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1051.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid625.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1701.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid426.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid464.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate323.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA328.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water21.1 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cynarasaponin J 10V, Positive-QTOFsplash10-03fr-0300307915-d7cce0b4670b53cfa7632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cynarasaponin J 20V, Positive-QTOFsplash10-030c-0200409400-872c4010b4cf5d8beac02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cynarasaponin J 40V, Positive-QTOFsplash10-00fs-1400709100-5ea65e083e38f8df53dc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cynarasaponin J 10V, Negative-QTOFsplash10-01wg-2700006946-8dd9acf57b56dd38842b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cynarasaponin J 20V, Negative-QTOFsplash10-01x1-2900106511-bc1353378c00eb1bbdc22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cynarasaponin J 40V, Negative-QTOFsplash10-01pp-9600113100-1386518177a9e3399afb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cynarasaponin J 10V, Positive-QTOFsplash10-0007-0000121409-c580a7d264f8877e37702021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cynarasaponin J 20V, Positive-QTOFsplash10-0fgc-0900700003-8f15fd37652a4e5436002021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cynarasaponin J 40V, Positive-QTOFsplash10-0a59-2907600202-80c298db26e3440b13892021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cynarasaponin J 10V, Negative-QTOFsplash10-0006-0500000539-ba5fa6d2cc13976d2ab52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cynarasaponin J 20V, Negative-QTOFsplash10-0a4l-6300000392-108ce168ade2cbe104dd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cynarasaponin J 40V, Negative-QTOFsplash10-0a4l-9200001150-080fe0de7b0681c00de02021-09-23Wishart 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 IDFDB019181
KNApSAcK IDC00038907
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752675
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.