NP-MRD: Showing NP-Card for 6-hydroxy-2,4,4-trimethyl-3-[(1e,3e,5e,7e,9e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one (NP0146874)

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Record Information

Version

2.0

Created at

2022-09-02 02:21:33 UTC

Updated at

2022-09-02 02:21:33 UTC

NP-MRD ID

NP0146874

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-hydroxy-2,4,4-trimethyl-3-[(1e,3e,5e,7e,9e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022204212D          

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M  END

     RDKit          3D

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   13.0316   -1.7389   -0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0502   -2.3032   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0223    0.3280    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2813    1.7530   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7046    2.6814   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6750    3.7300    1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6581    2.0470    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    1.7404    2.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9379    1.5076   -2.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1897    0.1506   -3.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11 10  1  0
 10  9  2  0
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 35 93  1  0
 36 94  1  0
 36 95  1  0
 36 96  1  0
M  END


  Mrv1652309022204212D          

 54 56  0  0  0  0            999 V2000
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    0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1044  -11.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3298  -11.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  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
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  2 26  2  0  0  0  0
 26 27  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  4  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 44 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0146874

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C=CC=C(C)C=CC1=C(C)CC(CC1(C)C)OC1OC(CO)C(O)C(O)C1O)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C(=O)C(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H64O8/c1-29(15-11-12-16-30(2)18-14-20-32(4)22-24-37-34(6)40(49)38(48)27-46(37,9)10)17-13-19-31(3)21-23-36-33(5)25-35(26-45(36,7)8)53-44-43(52)42(51)41(50)39(28-47)54-44/h11-24,35,38-39,41-44,47-48,50-52H,25-28H2,1-10H3/b12-11+,17-13?,18-14+,23-21?,24-22+,29-15?,30-16+,31-19?,32-20+

> <INCHI_KEY>
QIEGUUNVEUEFPY-XQIHNALSSA-N

> <FORMULA>
C46H64O8

> <MOLECULAR_WEIGHT>
745.01

> <EXACT_MASS>
744.460119021

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
89.68136611210232

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one

> <ALOGPS_LOGP>
6.52

> <JCHEM_LOGP>
6.428177645333331

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.005768662454102

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.181648506866427

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835428665543

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
227.88000000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667 -21.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001 -23.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001 -25.410   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667 -26.180   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335 -26.180   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -8.002 -26.180   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -9.336 -25.410   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -10.669 -26.180   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -12.003 -25.410   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.337 -26.180   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -14.670 -25.410   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -12.003 -23.870   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -13.337 -23.100   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -10.669 -21.560   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -8.002 -23.100   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.058 -21.740   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.612 -21.740   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000 -21.560   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      20.005 -14.630   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      22.673 -16.170   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      20.728 -20.610   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      19.282 -20.610   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   11   21                                                  
CONECT   21   20                                                            
CONECT   22    9   23                                                       
CONECT   23   22    5   24   25                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    2   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   52                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   44   53   54                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₆₄O₈

Average Mass

745.0100 Da

Monoisotopic Mass

744.46012 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C=CC=C(C)C=CC1=C(C)CC(CC1(C)C)OC1OC(CO)C(O)C(O)C1O)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C(=O)C(O)CC1(C)C

InChI Identifier

InChI=1S/C46H64O8/c1-29(15-11-12-16-30(2)18-14-20-32(4)22-24-37-34(6)40(49)38(48)27-46(37,9)10)17-13-19-31(3)21-23-36-33(5)25-35(26-45(36,7)8)53-44-43(52)42(51)41(50)39(28-47)54-44/h11-24,35,38-39,41-44,47-48,50-52H,25-28H2,1-10H3/b12-11+,17-13?,18-14+,23-21?,24-22+,29-15?,30-16+,31-19?,32-20+

InChI Key

QIEGUUNVEUEFPY-XQIHNALSSA-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

Not Available

Chemical Taxonomy

Classification

Not classified

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

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-hydroxy-2,4,4-trimethyl-3-[(1e,3e,5e,7e,9e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one (NP0146874)

MOL for NP0146874 (6-hydroxy-2,4,4-trimethyl-3-[(1e,3e,5e,7e,9e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one)

3D MOL for NP0146874 (6-hydroxy-2,4,4-trimethyl-3-[(1e,3e,5e,7e,9e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one)

3D SDF for NP0146874 (6-hydroxy-2,4,4-trimethyl-3-[(1e,3e,5e,7e,9e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one)

3D-SDF for NP0146874 (6-hydroxy-2,4,4-trimethyl-3-[(1e,3e,5e,7e,9e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one)

PDB for NP0146874 (6-hydroxy-2,4,4-trimethyl-3-[(1e,3e,5e,7e,9e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one)

3D PDB for NP0146874 (6-hydroxy-2,4,4-trimethyl-3-[(1e,3e,5e,7e,9e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one)

SMILES for NP0146874 (6-hydroxy-2,4,4-trimethyl-3-[(1e,3e,5e,7e,9e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one)

INCHI for NP0146874 (6-hydroxy-2,4,4-trimethyl-3-[(1e,3e,5e,7e,9e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one)

Structure for NP0146874 (6-hydroxy-2,4,4-trimethyl-3-[(1e,3e,5e,7e,9e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one)

3D Structure for NP0146874 (6-hydroxy-2,4,4-trimethyl-3-[(1e,3e,5e,7e,9e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one)