NP-MRD: Showing NP-Card for 2-{4-ethyl-6-[4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-(5-methyl-3-oxo-2h-furan-2-yl)undec-2-en-2-yl]-3,6-dihydro-2h-pyran-2-yl}propanoic acid (NP0286529)

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Record Information

Version

2.0

Created at

2022-09-09 15:08:48 UTC

Updated at

2022-09-09 15:08:48 UTC

NP-MRD ID

NP0286529

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{4-ethyl-6-[4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-(5-methyl-3-oxo-2h-furan-2-yl)undec-2-en-2-yl]-3,6-dihydro-2h-pyran-2-yl}propanoic acid

Description

2-{4-Ethyl-6-[4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-(5-methyl-3-oxo-2,3-dihydrofuran-2-yl)undec-2-en-2-yl]-3,6-dihydro-2H-pyran-2-yl}propanoic acid belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. 2-{4-ethyl-6-[4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-(5-methyl-3-oxo-2h-furan-2-yl)undec-2-en-2-yl]-3,6-dihydro-2h-pyran-2-yl}propanoic acid is found in Sorangium cellulosum. 2-{4-Ethyl-6-[4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-(5-methyl-3-oxo-2,3-dihydrofuran-2-yl)undec-2-en-2-yl]-3,6-dihydro-2H-pyran-2-yl}propanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201501582D          

 39 40  0  0  0  0            999 V2000
  -10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5737   -0.0000    0.0000 O   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  2  0  0  0  0
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  5  6  1  0  0  0  0
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  9 10  1  0  0  0  0
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 34 38  1  0  0  0  0
 14 39  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004201501582D          

 39 40  0  0  0  0            999 V2000
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   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    5.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    5.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    6.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 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
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  2  0  0  0  0
 34 38  1  0  0  0  0
 14 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0286529

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=CC(OC(C1)C(C)C(O)=O)C(C)=CC(C)(O)CCC(OC)C(C)C(O)C(C)C(O)C1OC(C)=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O9/c1-9-21-13-24(39-25(14-21)19(5)29(34)35)16(2)15-30(7,36)11-10-23(37-8)18(4)26(32)20(6)27(33)28-22(31)12-17(3)38-28/h12-13,15,18-20,23-28,32-33,36H,9-11,14H2,1-8H3,(H,34,35)

> <INCHI_KEY>
IEWRNTONLPUAQI-UHFFFAOYSA-N

> <FORMULA>
C30H48O9

> <MOLECULAR_WEIGHT>
552.705

> <EXACT_MASS>
552.329833126

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
61.15811926279847

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-ethyl-6-[4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-(5-methyl-3-oxo-2,3-dihydrofuran-2-yl)undec-2-en-2-yl]-3,6-dihydro-2H-pyran-2-yl}propanoic acid

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.8622646026666665

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.8804284582748165

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.576426315402023

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9459580485227628

> <JCHEM_POLAR_SURFACE_AREA>
142.75000000000003

> <JCHEM_REFRACTIVITY>
150.22030000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-ethyl-6-[4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-(5-methyl-3-oxo-2H-furan-2-yl)undec-2-en-2-yl]-3,6-dihydro-2H-pyran-2-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0     -18.672   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -17.338   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.670   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -13.337   4.620   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -16.004  -0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0     -17.338   2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.566   5.596   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -10.106   8.264   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.246  10.145   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.770  11.610   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.770  11.610   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.246  10.145   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.711   9.669   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.675  12.856   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    5   15   39                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   32   37                                                  
CONECT   37   36                                                            
CONECT   38   34                                                            
CONECT   39   14                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   80    0
END

View in JSmol

Synonyms

Value	Source
2-{4-ethyl-6-[4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-(5-methyl-3-oxo-2,3-dihydrofuran-2-yl)undec-2-en-2-yl]-3,6-dihydro-2H-pyran-2-yl}propanoate	Generator

Chemical Formula

C₃₀H₄₈O₉

Average Mass

552.7050 Da

Monoisotopic Mass

552.32983 Da

IUPAC Name

2-{4-ethyl-6-[4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-(5-methyl-3-oxo-2,3-dihydrofuran-2-yl)undec-2-en-2-yl]-3,6-dihydro-2H-pyran-2-yl}propanoic acid

Traditional Name

2-{4-ethyl-6-[4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-(5-methyl-3-oxo-2H-furan-2-yl)undec-2-en-2-yl]-3,6-dihydro-2H-pyran-2-yl}propanoic acid

CAS Registry Number

Not Available

SMILES

CCC1=CC(OC(C1)C(C)C(O)=O)C(C)=CC(C)(O)CCC(OC)C(C)C(O)C(C)C(O)C1OC(C)=CC1=O

InChI Identifier

InChI=1S/C30H48O9/c1-9-21-13-24(39-25(14-21)19(5)29(34)35)16(2)15-30(7,36)11-10-23(37-8)18(4)26(32)20(6)27(33)28-22(31)12-17(3)38-28/h12-13,15,18-20,23-28,32-33,36H,9-11,14H2,1-8H3,(H,34,35)

InChI Key

IEWRNTONLPUAQI-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
Sorangium cellulosum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
3-furanone
Pyran
Dihydrofuran
Tertiary alcohol
Vinylogous ester
Cyclic ketone
Ketone
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Polyol
Organic oxygen compound
Organic oxide
Alcohol
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
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	2.62	ALOGPS
logP	2.86	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.58	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	150.22 m³·mol⁻¹	ChemAxon
Polarizability	61.16 Å³	ChemAxon
Number of Rings	2	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

73803678

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-ethyl-6-[4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-(5-methyl-3-oxo-2h-furan-2-yl)undec-2-en-2-yl]-3,6-dihydro-2h-pyran-2-yl}propanoic acid (NP0286529)

MOL for NP0286529 (2-{4-ethyl-6-[4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-(5-methyl-3-oxo-2h-furan-2-yl)undec-2-en-2-yl]-3,6-dihydro-2h-pyran-2-yl}propanoic acid)

3D MOL for NP0286529 (2-{4-ethyl-6-[4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-(5-methyl-3-oxo-2h-furan-2-yl)undec-2-en-2-yl]-3,6-dihydro-2h-pyran-2-yl}propanoic acid)

3D SDF for NP0286529 (2-{4-ethyl-6-[4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-(5-methyl-3-oxo-2h-furan-2-yl)undec-2-en-2-yl]-3,6-dihydro-2h-pyran-2-yl}propanoic acid)

3D-SDF for NP0286529 (2-{4-ethyl-6-[4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-(5-methyl-3-oxo-2h-furan-2-yl)undec-2-en-2-yl]-3,6-dihydro-2h-pyran-2-yl}propanoic acid)

PDB for NP0286529 (2-{4-ethyl-6-[4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-(5-methyl-3-oxo-2h-furan-2-yl)undec-2-en-2-yl]-3,6-dihydro-2h-pyran-2-yl}propanoic acid)

3D PDB for NP0286529 (2-{4-ethyl-6-[4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-(5-methyl-3-oxo-2h-furan-2-yl)undec-2-en-2-yl]-3,6-dihydro-2h-pyran-2-yl}propanoic acid)

SMILES for NP0286529 (2-{4-ethyl-6-[4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-(5-methyl-3-oxo-2h-furan-2-yl)undec-2-en-2-yl]-3,6-dihydro-2h-pyran-2-yl}propanoic acid)

INCHI for NP0286529 (2-{4-ethyl-6-[4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-(5-methyl-3-oxo-2h-furan-2-yl)undec-2-en-2-yl]-3,6-dihydro-2h-pyran-2-yl}propanoic acid)

Structure for NP0286529 (2-{4-ethyl-6-[4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-(5-methyl-3-oxo-2h-furan-2-yl)undec-2-en-2-yl]-3,6-dihydro-2h-pyran-2-yl}propanoic acid)

3D Structure for NP0286529 (2-{4-ethyl-6-[4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-(5-methyl-3-oxo-2h-furan-2-yl)undec-2-en-2-yl]-3,6-dihydro-2h-pyran-2-yl}propanoic acid)