NP-MRD: Showing NP-Card for 22-ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone (NP0188153)

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Record Information

Version

2.0

Created at

2022-09-04 04:25:57 UTC

Updated at

2022-09-04 04:25:57 UTC

NP-MRD ID

NP0188153

Secondary Accession Numbers

None

Natural Product Identification

Common Name

22-ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone

Description

22-Ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]Nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 22-Ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]Nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261513022D          

 58 60  0  0  0  0            999 V2000
    5.0359    3.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7076    3.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3792    2.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0509    2.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9719    1.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6436    1.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5645    0.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152    0.6150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9869    0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7376    0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4093   -0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1600    0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3303   -0.8222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9079   -0.6853    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
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 25  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
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 35 37  1  0  0  0  0
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 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
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  6 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

130132  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004261513022D          

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M  END
> <DATABASE_ID>
NP0188153

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1CCC2OC3(OC(CC(C)O)C(C)CC3=O)C(C)(O)C(OC(=O)C=CC(C)C(O)C(C)C(=O)C(C)C(O)C(C)C(=O)C(C)(O)C(O)C(C)CC=CC=C1)C2C

> <INCHI_IDENTIFIER>
InChI=1S/C45H72O13/c1-12-32-17-15-13-14-16-25(3)40(52)43(10,54)41(53)31(9)39(51)30(8)38(50)29(7)37(49)24(2)18-21-36(48)56-42-28(6)33(20-19-32)57-45(44(42,11)55)35(47)22-26(4)34(58-45)23-27(5)46/h13-15,17-18,21,24-34,37,39-40,42,46,49,51-52,54-55H,12,16,19-20,22-23H2,1-11H3

> <INCHI_KEY>
UWEZMQMMPORRMH-UHFFFAOYSA-N

> <FORMULA>
C45H72O13

> <MOLECULAR_WEIGHT>
821.058

> <EXACT_MASS>
820.497292378

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
90.49092622757941

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
22-ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
6.170739056333333

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.446921623126329

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.815883572868216

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5454475636337444

> <JCHEM_POLAR_SURFACE_AREA>
217.34999999999997

> <JCHEM_REFRACTIVITY>
221.18230000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
22-ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       9.400   7.152   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.654   6.258   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.507   4.725   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.908   5.363   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.162   4.469   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.014   2.936   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.268   2.042   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.120   0.509   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.522   1.148   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      16.776   0.254   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.177   0.892   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.431  -0.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.832   0.637   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      19.283  -1.535   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      16.628  -1.279   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.882  -2.173   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.227  -1.918   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.973  -1.024   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.572  -1.662   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.719  -0.130   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.782  -1.351   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.341  -0.817   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.465   0.765   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.064   0.126   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.917  -1.407   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.170  -2.301   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.515  -2.046   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.368  -3.579   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.966  -4.217   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.713  -3.323   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.819  -5.750   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.073  -6.644   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.418  -6.389   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.270  -7.922   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.164  -5.495   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.311  -3.962   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.763  -6.133   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.615  -7.666   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.509  -5.239   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.107  -5.878   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.656  -3.706   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.402  -2.812   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.058  -3.068   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.804  -2.173   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.205  -1.535   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.670  -1.656   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.819  -0.044   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.606  -0.896   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.860  -1.790   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.754   0.637   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.500   1.531   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.155   1.276   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.303   2.809   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.704   3.447   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.852   4.980   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.253   5.619   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.613   2.298   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.359   3.192   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   56                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   57                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   18   20                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17    8   19                                                  
CONECT   19   18                                                            
CONECT   20    8   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24   57                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55    3                                                       
CONECT   57   23    6   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

View in JSmol

Synonyms

Value	Source
Oligomycin-e	MeSH

Chemical Formula

C₄₅H₇₂O₁₃

Average Mass

821.0580 Da

Monoisotopic Mass

820.49729 Da

IUPAC Name

22-ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone

Traditional Name

22-ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone

CAS Registry Number

Not Available

SMILES

CCC1CCC2OC3(OC(CC(C)O)C(C)CC3=O)C(C)(O)C(OC(=O)C=CC(C)C(O)C(C)C(=O)C(C)C(O)C(C)C(=O)C(C)(O)C(O)C(C)CC=CC=C1)C2C

InChI Identifier

InChI=1S/C45H72O13/c1-12-32-17-15-13-14-16-25(3)40(52)43(10,54)41(53)31(9)39(51)30(8)38(50)29(7)37(49)24(2)18-21-36(48)56-42-28(6)33(20-19-32)57-45(44(42,11)55)35(47)22-26(4)34(58-45)23-27(5)46/h13-15,17-18,21,24-34,37,39-40,42,46,49,51-52,54-55H,12,16,19-20,22-23H2,1-11H3

InChI Key

UWEZMQMMPORRMH-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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Ketal
Acyloin
Monosaccharide
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Ketone
Lactone
Cyclic ketone
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Aldehyde
Carbonyl group
Organooxygen 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	3.61	ALOGPS
logP	6.17	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	11.82	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	217.35 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	221.18 m³·mol⁻¹	ChemAxon
Polarizability	90.49 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	No	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

196634

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 22-ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone (NP0188153)

MOL for NP0188153 (22-ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone)

3D MOL for NP0188153 (22-ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone)

3D SDF for NP0188153 (22-ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone)

3D-SDF for NP0188153 (22-ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone)

PDB for NP0188153 (22-ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone)

3D PDB for NP0188153 (22-ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone)

SMILES for NP0188153 (22-ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone)

INCHI for NP0188153 (22-ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone)

Structure for NP0188153 (22-ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone)

3D Structure for NP0188153 (22-ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone)