NP-MRD: Showing NP-Card for 3-[18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one (NP0209538)

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Record Information

Version

2.0

Created at

2022-09-05 06:59:19 UTC

Updated at

2022-09-05 06:59:19 UTC

NP-MRD ID

NP0209538

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

3-[18-(4-Hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethyl-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. 3-[18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one is found in Agrobacterium aurantiacum. Based on a literature review very few articles have been published on 3-[18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052208592D          

 54 56  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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   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315  -12.3750    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
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  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
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  8  6  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  2 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  4  0  0  0
 26 24  1  4  0  0  0
 26 27  2  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 31 29  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  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
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 40 49  1  0  0  0  0
 49 50  1  0  0  0  0
 38 51  1  0  0  0  0
 51 52  1  0  0  0  0
 33 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END

     RDKit          3D

118120  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309052208592D          

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  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0209538

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)=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/C46H64O8/c1-29(17-13-19-31(3)21-23-36-33(5)25-35(48)26-45(36,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-37-34(6)40(49)38(27-46(37,9)10)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

> <INCHI_KEY>
LOISLDIJCYHBBP-UHFFFAOYSA-N

> <FORMULA>
C46H64O8

> <MOLECULAR_WEIGHT>
745.01

> <EXACT_MASS>
744.460119021

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
89.79416461909457

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
6.428177645333331

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199841606959868

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20992385538782

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0893460061653792

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
227.88000000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-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      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.950 -19.430   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.396 -19.430   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.342 -19.250   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.676 -18.480   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.009 -19.250   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.343 -18.480   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      38.677 -19.250   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      38.677 -20.790   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      40.010 -18.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      41.344 -19.250   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      42.678 -18.480   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      44.011 -19.250   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      44.011 -20.790   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      45.345 -18.480   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      45.345 -16.940   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      46.679 -16.170   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      46.679 -14.630   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      45.345 -13.860   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      48.012 -13.860   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      48.012 -12.320   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      49.346 -14.630   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      50.680 -13.860   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      52.013 -14.630   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      53.347 -13.860   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      54.681 -14.630   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      56.015 -13.860   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      56.015 -12.320   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      54.681 -16.170   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      56.015 -16.940   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      53.347 -16.940   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      53.347 -18.480   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      52.013 -16.170   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      50.680 -16.940   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      49.346 -16.170   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      48.012 -16.940   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      48.735 -18.300   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      47.289 -18.300   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
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   17                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   10   18   19                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    2   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   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   52                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   51                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   49                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   40   50                                                  
CONECT   50   49                                                            
CONECT   51   38   52                                                       
CONECT   52   51   33   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

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)=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/C46H64O8/c1-29(17-13-19-31(3)21-23-36-33(5)25-35(48)26-45(36,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-37-34(6)40(49)38(27-46(37,9)10)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

InChI Key

LOISLDIJCYHBBP-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

Species Name	Source	Reference
Agrobacterium aurantiacum	LOTUS Database	35616633

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
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Cyclohexenone
Monosaccharide
Oxane
Ketone
Cyclic ketone
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aldehyde
Organooxygen compound
Primary alcohol
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	6.43	ChemAxon
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	227.88 m³·mol⁻¹	ChemAxon
Polarizability	89.79 Å³	ChemAxon
Number of Rings	3	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

73229403

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one (NP0209538)

MOL for NP0209538 (3-[18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one)

3D MOL for NP0209538 (3-[18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one)

3D SDF for NP0209538 (3-[18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one)

3D-SDF for NP0209538 (3-[18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one)

PDB for NP0209538 (3-[18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one)

3D PDB for NP0209538 (3-[18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one)

SMILES for NP0209538 (3-[18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one)

INCHI for NP0209538 (3-[18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one)

Structure for NP0209538 (3-[18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one)

3D Structure for NP0209538 (3-[18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one)