NP-MRD: Showing NP-Card for 8-{9-hydroxy-2-[2-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-9-[(5-methoxy-6-methyloxan-2-yl)oxy]-4,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}-2,4,6-trimethyl-5-oxonon-6-enoic acid (NP0204469)

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Record Information

Version

2.0

Created at

2022-09-05 00:08:42 UTC

Updated at

2022-09-05 00:08:42 UTC

NP-MRD ID

NP0204469

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-{9-hydroxy-2-[2-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-9-[(5-methoxy-6-methyloxan-2-yl)oxy]-4,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}-2,4,6-trimethyl-5-oxonon-6-enoic acid

Description

8-{9-Hydroxy-2-[2-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-9-[(5-methoxy-6-methyloxan-2-yl)oxy]-4,10-dimethyl-1,6-dioxaspiro[4.5]Decan-7-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]Decan-7-yl}-2,4,6-trimethyl-5-oxonon-6-enoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. 8-{9-hydroxy-2-[2-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-9-[(5-methoxy-6-methyloxan-2-yl)oxy]-4,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}-2,4,6-trimethyl-5-oxonon-6-enoic acid is found in Streptomyces hygroscopicus. 8-{9-Hydroxy-2-[2-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-9-[(5-methoxy-6-methyloxan-2-yl)oxy]-4,10-dimethyl-1,6-dioxaspiro[4.5]Decan-7-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]Decan-7-yl}-2,4,6-trimethyl-5-oxonon-6-enoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241500592D          

 60 65  0  0  0  0            999 V2000
   -0.7079    5.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5218    2.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0067    2.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272    2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3121    1.6798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765    0.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054   -0.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259   -0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8709   -1.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384   -1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058   -1.2796    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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
 10 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
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  6 58  1  0  0  0  0
 58 59  1  0  0  0  0
  3 59  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


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M  END
> <DATABASE_ID>
NP0204469

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CCC(OC2CC(OC3(OC(CC3C)C3OC(C)(O)C(C)CC3C)C2C)C2(C)CCC3(CC(O)C(C)C(O3)C(C)C=C(C)C(=O)C(C)CC(C)C(O)=O)O2)OC1C

> <INCHI_IDENTIFIER>
InChI=1S/C47H78O13/c1-24(40(49)25(2)19-28(5)43(50)51)18-26(3)41-31(8)34(48)23-46(59-41)17-16-44(11,60-46)38-22-36(55-39-15-14-35(53-13)33(10)54-39)32(9)47(57-38)30(7)21-37(56-47)42-27(4)20-29(6)45(12,52)58-42/h18,25-39,41-42,48,52H,14-17,19-23H2,1-13H3,(H,50,51)

> <INCHI_KEY>
ALQNAINCHNBUOD-UHFFFAOYSA-N

> <FORMULA>
C47H78O13

> <MOLECULAR_WEIGHT>
851.128

> <EXACT_MASS>
850.544242572

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
94.36583936677104

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-{9-hydroxy-2-[2-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-9-[(5-methoxy-6-methyloxan-2-yl)oxy]-4,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}-2,4,6-trimethyl-5-oxonon-6-enoic acid

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
8.150120137666667

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.074503725623268

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4819909148632995

> <JCHEM_PKA_STRONGEST_BASIC>
-2.929144653773803

> <JCHEM_POLAR_SURFACE_AREA>
168.67

> <JCHEM_REFRACTIVITY>
224.0110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-{9-hydroxy-2-[2-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-9-[(5-methoxy-6-methyloxan-2-yl)oxy]-4,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}-2,4,6-trimethyl-5-oxonon-6-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -1.321   9.526   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.695   8.119   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.600   6.873   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.974   5.466   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.879   4.221   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.411   4.382   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.316   3.136   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.690   1.729   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.158   1.568   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.532   0.161   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.437  -1.085   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.968  -0.924   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.492  -2.389   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.738  -3.294   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.984  -2.389   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.508  -0.924   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.414   0.322   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.738  -4.834   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.405  -5.604   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.405  -7.144   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.888  -6.876   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.878  -8.591   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.738  -7.914   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.738  -9.454   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.072  -7.144   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.072  -5.604   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.406  -4.834   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.595   0.483   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.002   1.109   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.320  -1.506   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.450   3.437   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.990   0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.140  -0.564   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.450  -1.897   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.680  -3.231   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.990  -1.897   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.760  -3.231   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.990  -4.565   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.300  -3.231   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      10.070  -4.565   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.070  -1.897   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.300  -0.564   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.610  -1.897   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.380  -0.564   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.610   0.770   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.920  -0.564   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      14.690   0.770   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      14.690  -1.897   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       1.465  -0.476   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -4.037   5.788   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -3.132   7.034   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -3.758   8.441   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   59                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   58                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   28                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   30                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16   28                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   12   17                                                  
CONECT   17   16                                                            
CONECT   18   14   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   18   27                                                  
CONECT   27   26                                                            
CONECT   28   12    8   29                                                  
CONECT   29   28                                                            
CONECT   30   10   31   32   57                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   41   57                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40   34                                                       
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
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   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   34   30                                                       
CONECT   58    6   59                                                       
CONECT   59   58    3   60                                                  
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  130    0
END

View in JSmol

Synonyms

Value	Source
8-{9-hydroxy-2-[2-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-9-[(5-methoxy-6-methyloxan-2-yl)oxy]-4,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}-2,4,6-trimethyl-5-oxonon-6-enoate	Generator

Chemical Formula

C₄₇H₇₈O₁₃

Average Mass

851.1280 Da

Monoisotopic Mass

850.54424 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CCC(OC2CC(OC3(OC(CC3C)C3OC(C)(O)C(C)CC3C)C2C)C2(C)CCC3(CC(O)C(C)C(O3)C(C)C=C(C)C(=O)C(C)CC(C)C(O)=O)O2)OC1C

InChI Identifier

InChI=1S/C47H78O13/c1-24(40(49)25(2)19-28(5)43(50)51)18-26(3)41-31(8)34(48)23-46(59-41)17-16-44(11,60-46)38-22-36(55-39-15-14-35(53-13)33(10)54-39)32(9)47(57-38)30(7)21-37(56-47)42-27(4)20-29(6)45(12,52)58-42/h18,25-39,41-42,48,52H,14-17,19-23H2,1-13H3,(H,50,51)

InChI Key

ALQNAINCHNBUOD-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
Streptomyces hygroscopicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Ketal
Branched fatty acid
Heterocyclic fatty acid
Methyl-branched fatty acid
Hydroxy fatty acid
Alpha-branched alpha,beta-unsaturated-ketone
Unsaturated fatty acid
Oxane
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Oxolane
Hemiacetal
Secondary alcohol
Ketone
Acetal
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Alcohol
Aldehyde
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.25	ALOGPS
logP	8.15	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.48	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	168.67 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	224.01 m³·mol⁻¹	ChemAxon
Polarizability	94.37 Å³	ChemAxon
Number of Rings	6	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-{9-hydroxy-2-[2-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-9-[(5-methoxy-6-methyloxan-2-yl)oxy]-4,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}-2,4,6-trimethyl-5-oxonon-6-enoic acid (NP0204469)

MOL for NP0204469 (8-{9-hydroxy-2-[2-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-9-[(5-methoxy-6-methyloxan-2-yl)oxy]-4,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}-2,4,6-trimethyl-5-oxonon-6-enoic acid)

3D MOL for NP0204469 (8-{9-hydroxy-2-[2-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-9-[(5-methoxy-6-methyloxan-2-yl)oxy]-4,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}-2,4,6-trimethyl-5-oxonon-6-enoic acid)

3D SDF for NP0204469 (8-{9-hydroxy-2-[2-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-9-[(5-methoxy-6-methyloxan-2-yl)oxy]-4,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}-2,4,6-trimethyl-5-oxonon-6-enoic acid)

3D-SDF for NP0204469 (8-{9-hydroxy-2-[2-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-9-[(5-methoxy-6-methyloxan-2-yl)oxy]-4,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}-2,4,6-trimethyl-5-oxonon-6-enoic acid)

PDB for NP0204469 (8-{9-hydroxy-2-[2-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-9-[(5-methoxy-6-methyloxan-2-yl)oxy]-4,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}-2,4,6-trimethyl-5-oxonon-6-enoic acid)

3D PDB for NP0204469 (8-{9-hydroxy-2-[2-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-9-[(5-methoxy-6-methyloxan-2-yl)oxy]-4,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}-2,4,6-trimethyl-5-oxonon-6-enoic acid)

SMILES for NP0204469 (8-{9-hydroxy-2-[2-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-9-[(5-methoxy-6-methyloxan-2-yl)oxy]-4,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}-2,4,6-trimethyl-5-oxonon-6-enoic acid)

INCHI for NP0204469 (8-{9-hydroxy-2-[2-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-9-[(5-methoxy-6-methyloxan-2-yl)oxy]-4,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}-2,4,6-trimethyl-5-oxonon-6-enoic acid)

Structure for NP0204469 (8-{9-hydroxy-2-[2-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-9-[(5-methoxy-6-methyloxan-2-yl)oxy]-4,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}-2,4,6-trimethyl-5-oxonon-6-enoic acid)

3D Structure for NP0204469 (8-{9-hydroxy-2-[2-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-9-[(5-methoxy-6-methyloxan-2-yl)oxy]-4,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}-2,4,6-trimethyl-5-oxonon-6-enoic acid)