NP-MRD: Showing NP-Card for Agavasaponin C' (NP0084576)

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Record Information

Version

1.0

Created at

2022-04-29 05:16:43 UTC

Updated at

2022-04-29 05:16:43 UTC

NP-MRD ID

NP0084576

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Agavasaponin C'

Description

Agavasaponin C', also known as agaveside c', 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. Agavasaponin C' is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, agavasaponin c' has been detected, but not quantified in, green vegetables. Agavasaponin C' is found in Agave americana . It was first documented in 2000 (PMID: 11413487). This could make agavasaponin c' a potential biomarker for the consumption of these foods (PMID: 16902246) (PMID: 17374880) (PMID: 20044567).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241216042D          

 73 82  0  0  0  0            999 V2000
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M  END

     RDKit          3D

153162  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241216042D          

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 32 33  1  0  0  0  0
 32 38  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 41  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 49  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 52  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 66  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 64  1  0  0  0  0
 57 58  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 68  1  0  0  0  0
 61 62  1  0  0  0  0
 61 71  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 73  1  0  0  0  0
 66 67  1  0  0  0  0
 67 70  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084576

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C50H80O23/c1-19-7-10-50(65-17-19)20(2)32-27(73-50)12-25-23-6-5-21-11-22(8-9-48(21,3)24(23)13-31(55)49(25,32)4)66-45-39(62)36(59)41(29(15-52)68-45)70-46-40(63)37(60)42(30(16-53)69-46)71-47-43(35(58)34(57)28(14-51)67-47)72-44-38(61)33(56)26(54)18-64-44/h19-30,32-47,51-54,56-63H,5-18H2,1-4H3

> <INCHI_KEY>
WJBORTPOEMQYQL-UHFFFAOYSA-N

> <FORMULA>
C50H80O23

> <MOLECULAR_WEIGHT>
1049.1564

> <EXACT_MASS>
1048.509038866

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
109.5889163752129

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16'-({5-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-1.7874060666666627

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.184050418630257

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.750506494837733

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486744093698302

> <JCHEM_POLAR_SURFACE_AREA>
352.13000000000005

> <JCHEM_REFRACTIVITY>
243.79980000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16'-({5-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one

> <JCHEM_VEBER_RULE>
0

$$$$

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  O   UNK     0      13.379   3.147   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      13.379   4.687   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.212   6.220   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.455   7.129   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.864   6.505   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.109   7.416   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.431   6.623   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.911   5.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.010   3.912   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.918   2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.018   1.420   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.552   1.889   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.217   1.119   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.217  -0.423   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.887  -1.191   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.560  -0.423   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.220  -1.196   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.893  -0.431   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.893   1.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.220   1.869   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.560   1.112   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.560   2.652   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.703   4.964   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.552   3.432   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.214   4.205   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.874   3.432   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.885   1.889   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.214   5.737   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      16.031   4.975   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.786   4.066   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.551  -1.204   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.223  -0.436   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.223   1.096   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.117   1.869   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.117   3.401   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.457   4.176   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.117  -2.759   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.117  -1.211   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.444  -0.444   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.784  -1.219   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.457   1.096   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.784   1.861   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.124   1.089   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.124  -0.459   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.451  -1.227   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.451  -2.775   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -7.778  -3.540   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -6.451   3.386   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -6.451   1.854   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.791   1.081   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -9.118   1.846   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -7.778  -0.459   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -9.118  -1.235   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -10.448  -0.467   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -10.448   1.065   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -11.788   1.841   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -11.788   3.373   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -13.128   4.146   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -17.109  -5.876   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0     -15.782  -5.111   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -14.442  -5.884   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -14.442  -7.416   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -14.455   1.833   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0     -13.128   1.065   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -13.128  -0.482   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -11.788  -1.240   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0     -11.788  -2.788   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0     -15.782  -3.563   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0     -14.442  -2.788   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0     -13.115  -3.555   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -13.102  -5.111   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0     -11.775  -5.876   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0     -14.455  -1.247   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3    8   30                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    2    7    9                                                  
CONECT    9    8   10   24                                                  
CONECT   10    1    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   24                                                  
CONECT   13   12   14   27                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   16   20   22   27                                             
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24    9   12   23   25                                             
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   13   21   26                                                  
CONECT   28   25                                                            
CONECT   29    5   30                                                       
CONECT   30    2   29                                                       
CONECT   31   18   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   38                                                            
CONECT   38   32   37   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   34   39   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   52                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   49                                                            
CONECT   49   43   48   50                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   45   50   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   66                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   64                                                  
CONECT   57   56   58                                                       
CONECT   58   57                                                            
CONECT   59   60                                                            
CONECT   60   59   61   68                                                  
CONECT   61   60   62   71                                                  
CONECT   62   61                                                            
CONECT   63   64                                                            
CONECT   64   56   63   65                                                  
CONECT   65   64   66   73                                                  
CONECT   66   54   65   67                                                  
CONECT   67   66   70                                                       
CONECT   68   60   69                                                       
CONECT   69   68   70                                                       
CONECT   70   67   69   71                                                  
CONECT   71   61   70   72                                                  
CONECT   72   71                                                            
CONECT   73   65                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  164    0
END

View in JSmol

Synonyms

Value	Source
Agavesaponin c'	HMDB
Agaveside c'	HMDB
Agavoside c'	HMDB

Chemical Formula

C₅₀H₈₀O₂₃

Average Mass

1049.1564 Da

Monoisotopic Mass

1048.50904 Da

IUPAC Name

16'-({5-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1

InChI Identifier

InChI=1S/C50H80O23/c1-19-7-10-50(65-17-19)20(2)32-27(73-50)12-25-23-6-5-21-11-22(8-9-48(21,3)24(23)13-31(55)49(25,32)4)66-45-39(62)36(59)41(29(15-52)68-45)70-46-40(63)37(60)42(30(16-53)69-46)71-47-43(35(58)34(57)28(14-51)67-47)72-44-38(61)33(56)26(54)18-64-44/h19-30,32-47,51-54,56-63H,5-18H2,1-4H3

InChI Key

WJBORTPOEMQYQL-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Agave americana	Plant	KNApSAcK

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Triterpenoid
Spirostane skeleton
Oligosaccharide
12-oxosteroid
Oxosteroid
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Ketone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Primary alcohol
Carbonyl group
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.44	ALOGPS
logP	-1.8	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	352.13 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	243.8 m³·mol⁻¹	ChemAxon
Polarizability	109.59 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0033811

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB011974

KNApSAcK ID

Not Available

Chemspider ID

21269998

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24846127

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]

Showing NP-Card for Agavasaponin C' (NP0084576)

MOL for NP0084576 (Agavasaponin C')

3D MOL for NP0084576 (Agavasaponin C')

3D SDF for NP0084576 (Agavasaponin C')

3D-SDF for NP0084576 (Agavasaponin C')

PDB for NP0084576 (Agavasaponin C')

3D PDB for NP0084576 (Agavasaponin C')

SMILES for NP0084576 (Agavasaponin C')

INCHI for NP0084576 (Agavasaponin C')

Structure for NP0084576 (Agavasaponin C')

3D Structure for NP0084576 (Agavasaponin C')