NP-MRD: Showing NP-Card for (16e,18e)-1,20-bis(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione (NP0289580)

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Record Information

Version

2.0

Created at

2022-09-09 19:50:36 UTC

Updated at

2022-09-09 19:50:36 UTC

NP-MRD ID

NP0289580

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(16e,18e)-1,20-bis(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione

Description

(16E,18E)-1,20-bis(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione belongs to the class of organic compounds known as triterpenoids. (16e,18e)-1,20-bis(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione is found in Asparagus falcatus. These are terpene molecules containing six isoprene units (16E,18E)-1,20-bis(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151517512D          

 44 45  0  0  0  0            999 V2000
  -10.1499   14.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  6
 16 62  1  0
 17 63  1  0
 17 64  1  0
 19 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 20 70  1  0
M  END


  Mrv1533004151517512D          

 44 45  0  0  0  0            999 V2000
  -10.1499   14.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9568   14.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5089   14.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2539   13.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8060   12.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5510   11.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1030   11.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9100   11.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8481   10.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4001    9.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1452    9.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6972    8.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5042    8.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4423    7.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9943    7.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7394    6.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9324    6.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2914    5.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8435    6.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6240    5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8789    4.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3940    3.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7039    4.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9589    5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7676    5.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5173    5.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2118   15.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6597   16.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9147   16.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3626   17.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5557   17.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6176   18.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0655   18.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3205   19.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7685   20.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1275   19.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8725   20.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2137   18.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0207   18.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3562   18.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4332   19.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8811   20.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4267   20.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6344   20.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  9  7  1  4  0  0  0
  9 10  2  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27  2  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 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
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0289580

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C=CC=C(C)C=CC(=O)C1(C)CC(O)CC1(C)C)=CC=CC=C(C)C=C\C=C(/C)\C=C\C(=O)C1(C)CC(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11?,17-13?,18-14?,23-21+,24-22?,29-15?,30-16?,31-19+,32-20?

> <INCHI_KEY>
GVOIABOMXKDDGU-SRAVUJCASA-N

> <FORMULA>
C40H56O4

> <MOLECULAR_WEIGHT>
600.884

> <EXACT_MASS>
600.417860283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
74.25248126568064

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(16E,18E)-1,20-bis(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione

> <ALOGPS_LOGP>
7.43

> <JCHEM_LOGP>
8.660098275333334

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.508280971174297

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.906220979846335

> <JCHEM_PKA_STRONGEST_BASIC>
-2.708148423311787

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
194.97680000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.28e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(16E,18E)-1,20-bis(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0     -18.946  27.027   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -20.453  27.348   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -21.483  26.203   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -21.007  24.739   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -22.038  23.594   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -21.562  22.129   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -22.592  20.985   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -24.099  21.305   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -22.116  19.520   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -23.147  18.376   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -22.671  16.911   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -23.702  15.767   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -25.208  16.087   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -23.226  14.302   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -24.256  13.158   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -23.780  11.693   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -22.274  11.373   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -24.811  10.549   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -25.841  11.693   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -23.565   9.644   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -24.041   8.179   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -23.135   6.933   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -25.581   8.179   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -26.057   9.644   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -27.566   9.339   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -27.099  10.777   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -20.929  28.812   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -19.898  29.957   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -20.374  31.421   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -19.344  32.566   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -17.837  32.246   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -19.819  34.030   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -18.789  35.175   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -19.265  36.639   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -18.234  37.784   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -20.771  36.960   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -20.295  38.424   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -20.932  35.428   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -22.439  35.108   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -23.065  33.701   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -23.209  36.442   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -22.178  37.586   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -23.197  38.741   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -21.718  39.056   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   27                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   24                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   18   25   26                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27    2   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38   42                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   36   43   44                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₆O₄

Average Mass

600.8840 Da

Monoisotopic Mass

600.41786 Da

IUPAC Name

(16E,18E)-1,20-bis(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione

Traditional Name

(16E,18E)-1,20-bis(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione

CAS Registry Number

Not Available

SMILES

CC(C=CC=C(C)C=CC(=O)C1(C)CC(O)CC1(C)C)=CC=CC=C(C)C=C\C=C(/C)\C=C\C(=O)C1(C)CC(O)CC1(C)C

InChI Identifier

InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11?,17-13?,18-14?,23-21+,24-22?,29-15?,30-16?,31-19+,32-20?

InChI Key

GVOIABOMXKDDGU-SRAVUJCASA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Asparagus falcatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cyclopentanol
Alpha,beta-unsaturated ketone
Enone
Cyclic alcohol
Acryloyl-group
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	7.43	ALOGPS
logP	8.66	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	14.91	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	194.98 m³·mol⁻¹	ChemAxon
Polarizability	74.25 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

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DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

Not Available

KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

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PDB ID

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ChEBI ID

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Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (16e,18e)-1,20-bis(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione (NP0289580)

MOL for NP0289580 ((16e,18e)-1,20-bis(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione)

3D MOL for NP0289580 ((16e,18e)-1,20-bis(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione)

3D SDF for NP0289580 ((16e,18e)-1,20-bis(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione)

3D-SDF for NP0289580 ((16e,18e)-1,20-bis(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione)

PDB for NP0289580 ((16e,18e)-1,20-bis(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione)

3D PDB for NP0289580 ((16e,18e)-1,20-bis(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione)

SMILES for NP0289580 ((16e,18e)-1,20-bis(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione)

INCHI for NP0289580 ((16e,18e)-1,20-bis(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione)

Structure for NP0289580 ((16e,18e)-1,20-bis(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione)

3D Structure for NP0289580 ((16e,18e)-1,20-bis(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione)