NP-MRD: Showing NP-Card for 2,4,4-trimethyl-3-[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]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one (NP0187610)

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Record Information

Version

2.0

Created at

2022-09-04 03:48:31 UTC

Updated at

2022-09-04 03:48:31 UTC

NP-MRD ID

NP0187610

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,4,4-trimethyl-3-[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]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one

Description

2,4,4-Trimethyl-3-[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]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Based on a literature review very few articles have been published on 2,4,4-trimethyl-3-[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]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042205482D          

 65 68  0  0  0  0            999 V2000
   17.1473   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  4  0  0  0
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  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 63 65  1  0  0  0  0
M  END

     RDKit          3D

139142  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309042205482D          

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M  END
> <DATABASE_ID>
NP0187610

> <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)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(CC1(C)C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C52H74O13/c1-30(17-13-19-32(3)21-23-37-34(5)25-36(26-51(37,7)8)62-49-47(60)45(58)43(56)40(28-53)64-49)15-11-12-16-31(2)18-14-20-33(4)22-24-38-35(6)42(55)39(27-52(38,9)10)63-50-48(61)46(59)44(57)41(29-54)65-50/h11-24,36,39-41,43-50,53-54,56-61H,25-29H2,1-10H3

> <INCHI_KEY>
XLDISQUNHMNBJO-UHFFFAOYSA-N

> <FORMULA>
C52H74O13

> <MOLECULAR_WEIGHT>
907.151

> <EXACT_MASS>
906.512942443

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
106.0455514494449

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,4-trimethyl-3-[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]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one

> <JCHEM_LOGP>
4.657341999666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.430361360971382

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.909212158053725

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835428665543

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999998

> <JCHEM_REFRACTIVITY>
260.2933000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,4,4-trimethyl-3-[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]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      32.008 -16.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.008 -18.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.675 -19.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.340 -19.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.006 -23.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.340 -23.870   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.673 -23.870   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.339 -23.100   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      20.005 -23.870   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      17.338 -23.870   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670 -23.870   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.337 -23.100   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.670 -20.790   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      17.338 -19.250   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      20.005 -20.790   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.950 -19.430   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.396 -19.430   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      33.342 -19.250   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      34.676 -18.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      36.009 -19.250   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      37.343 -18.480   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      38.677 -19.250   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      38.677 -20.790   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      40.010 -18.480   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      41.344 -19.250   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      42.678 -18.480   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      44.011 -19.250   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      44.011 -20.790   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      45.345 -18.480   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      45.345 -16.940   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      46.679 -16.170   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      46.679 -14.630   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      45.345 -13.860   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      48.012 -13.860   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      48.012 -12.320   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      49.346 -14.630   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      50.680 -13.860   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      52.013 -14.630   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      53.347 -13.860   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      54.681 -14.630   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      56.015 -13.860   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      56.015 -12.320   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      54.681 -16.170   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      56.015 -16.940   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      53.347 -16.940   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      53.347 -18.480   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      52.013 -16.170   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      50.680 -16.940   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      49.346 -16.170   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      48.012 -16.940   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      48.735 -18.300   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      47.289 -18.300   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   28                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   27                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   16   26                                                  
CONECT   26   25                                                            
CONECT   27   14   28                                                       
CONECT   28   27   10   29   30                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31    2   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   63                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   62                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   60                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   56                                                  
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   53   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   51   61                                                  
CONECT   61   60                                                            
CONECT   62   49   63                                                       
CONECT   63   62   44   64   65                                             
CONECT   64   63                                                            
CONECT   65   63                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  136    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₂H₇₄O₁₃

Average Mass

907.1510 Da

Monoisotopic Mass

906.51294 Da

IUPAC Name

Traditional Name

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)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(CC1(C)C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C52H74O13/c1-30(17-13-19-32(3)21-23-37-34(5)25-36(26-51(37,7)8)62-49-47(60)45(58)43(56)40(28-53)64-49)15-11-12-16-31(2)18-14-20-33(4)22-24-38-35(6)42(55)39(27-52(38,9)10)63-50-48(61)46(59)44(57)41(29-54)65-50/h11-24,36,39-41,43-50,53-54,56-61H,25-29H2,1-10H3

InChI Key

XLDISQUNHMNBJO-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, 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

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Terpene glycoside
Glycosyl compound
O-glycosyl compound
Cyclohexenone
Monosaccharide
Oxane
Ketone
Secondary alcohol
Cyclic ketone
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aldehyde
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	4.66	ChemAxon
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	215.83 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	260.29 m³·mol⁻¹	ChemAxon
Polarizability	106.05 Å³	ChemAxon
Number of Rings	4	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74082352

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,4,4-trimethyl-3-[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]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one (NP0187610)

MOL for NP0187610 (2,4,4-trimethyl-3-[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]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one)

3D MOL for NP0187610 (2,4,4-trimethyl-3-[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]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one)

3D SDF for NP0187610 (2,4,4-trimethyl-3-[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]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one)

3D-SDF for NP0187610 (2,4,4-trimethyl-3-[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]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one)

PDB for NP0187610 (2,4,4-trimethyl-3-[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]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one)

3D PDB for NP0187610 (2,4,4-trimethyl-3-[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]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one)

SMILES for NP0187610 (2,4,4-trimethyl-3-[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]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one)

INCHI for NP0187610 (2,4,4-trimethyl-3-[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]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one)

Structure for NP0187610 (2,4,4-trimethyl-3-[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]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one)

3D Structure for NP0187610 (2,4,4-trimethyl-3-[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]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one)