NP-MRD: Showing NP-Card for 3-{2-[5-({3,4-dihydroxy-5-[(3-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-3-methylpentyl]-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl}propanoic acid (NP0251052)

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Record Information

Version

2.0

Created at

2022-09-07 14:06:47 UTC

Updated at

2022-09-07 14:06:47 UTC

NP-MRD ID

NP0251052

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{2-[5-({3,4-dihydroxy-5-[(3-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-3-methylpentyl]-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl}propanoic acid

Description

AC1LD4MH belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 3-{2-[5-({3,4-dihydroxy-5-[(3-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-3-methylpentyl]-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl}propanoic acid is found in Aeonium spathulatum. AC1LD4MH is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251513412D          

 38 39  0  0  0  0            999 V2000
    0.7145   -4.5375    0.0000 C   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
    0.0000   -3.3000    0.0000 C   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
   -1.4289   -3.3000    0.0000 O   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   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597   -4.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6721   -6.5686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    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  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
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  9 10  1  0  0  0  0
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 11 13  1  0  0  0  0
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  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004251513412D          

 38 39  0  0  0  0            999 V2000
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    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    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
    3.9597   -4.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850   -4.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222   -5.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349   -5.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104   -5.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721   -6.5686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    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  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  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 23 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
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0251052

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCOC1OCC(OC(=O)C=C(C)C)C(O)C1O)CCC1C(C)=CCC(C(C)=C)C1(C)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O8/c1-18(2)16-26(33)38-24-17-37-29(28(35)27(24)34)36-15-13-20(5)8-10-23-21(6)9-11-22(19(3)4)30(23,7)14-12-25(31)32/h9,16,20,22-24,27-29,34-35H,3,8,10-15,17H2,1-2,4-7H3,(H,31,32)

> <INCHI_KEY>
WUPPTYHXLNDHKU-UHFFFAOYSA-N

> <FORMULA>
C30H48O8

> <MOLECULAR_WEIGHT>
536.706

> <EXACT_MASS>
536.334918506

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
60.56092565309121

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2-[5-({3,4-dihydroxy-5-[(3-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-3-methylpentyl]-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl}propanoic acid

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
5.211655982333333

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.275505704746065

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.063341856707404

> <JCHEM_PKA_STRONGEST_BASIC>
-3.687719384923753

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000002

> <JCHEM_REFRACTIVITY>
146.00680000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-[5-({3,4-dihydroxy-5-[(3-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-3-methylpentyl]-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667  -6.160   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.001  -8.470   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.003  -8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.002  -6.160   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.391  -8.290   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.945  -8.290   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.761  -9.596   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.038 -10.955   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.499 -11.009   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.855 -12.261   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    9   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17    6   20                                                  
CONECT   20   19                                                            
CONECT   21    2   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   38                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   27   23   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   24                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

View in JSmol

Synonyms

Value	Source
3-{2-[5-({3,4-dihydroxy-5-[(3-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-3-methylpentyl]-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl}propanoate	Generator

Chemical Formula

C₃₀H₄₈O₈

Average Mass

536.7060 Da

Monoisotopic Mass

536.33492 Da

IUPAC Name

3-{2-[5-({3,4-dihydroxy-5-[(3-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-3-methylpentyl]-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl}propanoic acid

Traditional Name

3-{2-[5-({3,4-dihydroxy-5-[(3-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-3-methylpentyl]-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl}propanoic acid

CAS Registry Number

Not Available

SMILES

CC(CCOC1OCC(OC(=O)C=C(C)C)C(O)C1O)CCC1C(C)=CCC(C(C)=C)C1(C)CCC(O)=O

InChI Identifier

InChI=1S/C30H48O8/c1-18(2)16-26(33)38-24-17-37-29(28(35)27(24)34)36-15-13-20(5)8-10-23-21(6)9-11-22(19(3)4)30(23,7)14-12-25(31)32/h9,16,20,22-24,27-29,34-35H,3,8,10-15,17H2,1-2,4-7H3,(H,31,32)

InChI Key

WUPPTYHXLNDHKU-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
Aeonium spathulatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Cyclofarsesane sesquiterpenoid
Sesquiterpenoid
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Dicarboxylic acid or derivatives
Monosaccharide
Fatty acyl
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
1,2-diol
Carboxylic acid ester
Secondary alcohol
Oxacycle
Carboxylic acid
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
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	4.11	ALOGPS
logP	5.21	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	5.06	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	146.01 m³·mol⁻¹	ChemAxon
Polarizability	60.56 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

611993

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{2-[5-({3,4-dihydroxy-5-[(3-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-3-methylpentyl]-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl}propanoic acid (NP0251052)

MOL for NP0251052 (3-{2-[5-({3,4-dihydroxy-5-[(3-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-3-methylpentyl]-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl}propanoic acid)

3D MOL for NP0251052 (3-{2-[5-({3,4-dihydroxy-5-[(3-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-3-methylpentyl]-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl}propanoic acid)

3D SDF for NP0251052 (3-{2-[5-({3,4-dihydroxy-5-[(3-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-3-methylpentyl]-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl}propanoic acid)

3D-SDF for NP0251052 (3-{2-[5-({3,4-dihydroxy-5-[(3-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-3-methylpentyl]-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl}propanoic acid)

PDB for NP0251052 (3-{2-[5-({3,4-dihydroxy-5-[(3-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-3-methylpentyl]-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl}propanoic acid)

3D PDB for NP0251052 (3-{2-[5-({3,4-dihydroxy-5-[(3-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-3-methylpentyl]-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl}propanoic acid)

SMILES for NP0251052 (3-{2-[5-({3,4-dihydroxy-5-[(3-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-3-methylpentyl]-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl}propanoic acid)

INCHI for NP0251052 (3-{2-[5-({3,4-dihydroxy-5-[(3-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-3-methylpentyl]-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl}propanoic acid)

Structure for NP0251052 (3-{2-[5-({3,4-dihydroxy-5-[(3-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-3-methylpentyl]-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl}propanoic acid)

3D Structure for NP0251052 (3-{2-[5-({3,4-dihydroxy-5-[(3-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-3-methylpentyl]-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl}propanoic acid)