NP-MRD: Showing NP-Card for (2e)-4-[(1s,2s,13s,15r)-6,8-dihydroxy-5-[(2r)-2-hydroxy-3-methylbut-3-en-1-yl]-17,17-dimethyl-7-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4(9),5,7,11-tetraen-15-yl]-2-methylbut-2-enoic acid (NP0311751)

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Record Information

Version

2.0

Created at

2022-09-11 07:57:44 UTC

Updated at

2022-09-11 07:57:45 UTC

NP-MRD ID

NP0311751

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-4-[(1s,2s,13s,15r)-6,8-dihydroxy-5-[(2r)-2-hydroxy-3-methylbut-3-en-1-yl]-17,17-dimethyl-7-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4(9),5,7,11-tetraen-15-yl]-2-methylbut-2-enoic acid

Description

(2E)-4-[(1S,2S,13S,15R)-6,8-dihydroxy-5-[(2R)-2-hydroxy-3-methylbut-3-en-1-yl]-17,17-dimethyl-7-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]Octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoic acid belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. (2e)-4-[(1s,2s,13s,15r)-6,8-dihydroxy-5-[(2r)-2-hydroxy-3-methylbut-3-en-1-yl]-17,17-dimethyl-7-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4(9),5,7,11-tetraen-15-yl]-2-methylbut-2-enoic acid is found in Garcinia lateriflora. Based on a literature review very few articles have been published on (2E)-4-[(1S,2S,13S,15R)-6,8-dihydroxy-5-[(2R)-2-hydroxy-3-methylbut-3-en-1-yl]-17,17-dimethyl-7-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]Octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112209572D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309112209572D          

 42 46  0  0  1  0            999 V2000
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    8.0725    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0174    0.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7028   -0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2770   -0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9898    1.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3712    2.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725    1.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208    0.9731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3225    1.5281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8493    2.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912    3.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660    2.8381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8088    2.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003    1.0558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0978    0.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506   -0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016    1.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3386    1.5813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6354    0.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517   -0.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6165   -0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919   -0.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059   -1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305   -1.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707   -2.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732    2.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384    2.8095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6779    2.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9742    3.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  6  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
 31 39  1  0  0  0  0
 24 39  1  0  0  0  0
 39 40  2  0  0  0  0
 22 41  1  0  0  0  0
 18 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0311751

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=C(O)C2=C(O[C@@]34[C@H]5C[C@@H](C=C3C2=O)C(=O)[C@]4(C\C=C(/C)C(O)=O)OC5(C)C)C(C[C@@H](O)C(C)=C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H38O9/c1-15(2)8-9-19-25(35)20(14-22(34)16(3)4)28-24(26(19)36)27(37)21-12-18-13-23-31(6,7)42-32(29(18)38,33(21,23)41-28)11-10-17(5)30(39)40/h8,10,12,18,22-23,34-36H,3,9,11,13-14H2,1-2,4-7H3,(H,39,40)/b17-10+/t18-,22-,23+,32+,33-/m1/s1

> <INCHI_KEY>
STWVPDVOUVNXOY-JRVHZTJFSA-N

> <FORMULA>
C33H38O9

> <MOLECULAR_WEIGHT>
578.658

> <EXACT_MASS>
578.251582804

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
60.7777771863986

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-[(1S,2S,13S,15R)-6,8-dihydroxy-5-[(2R)-2-hydroxy-3-methylbut-3-en-1-yl]-17,17-dimethyl-7-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0^{2,11}.0^{2,15}.0^{4,9}]octadeca-4(9),5,7,11-tetraen-15-yl]-2-methylbut-2-enoic acid

> <JCHEM_LOGP>
5.397590022666669

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.920973042274806

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.78029699792535

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0523545210734415

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
157.70930000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-[(1S,2S,13S,15R)-6,8-dihydroxy-5-[(2R)-2-hydroxy-3-methylbut-3-en-1-yl]-17,17-dimethyl-7-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0^{2,11}.0^{2,15}.0^{4,9}]octadeca-4(9),5,7,11-tetraen-15-yl]-2-methylbut-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       8.497  -3.598   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.036  -3.629   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.780  -4.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.833  -2.311   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.372  -2.341   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      10.067  -0.922   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.020   0.729   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.546   0.940   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.594  -0.281   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.126   2.366   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.754   2.567   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.069   1.686   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.966   0.150   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.245  -0.708   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.584  -0.529   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.181   3.582   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.893   5.074   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.655   3.371   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.075   1.945   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.506   1.817   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.202   2.852   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.185   4.202   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.517   5.674   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.977   5.298   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.243   3.735   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.040   1.971   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.916   0.888   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.761  -0.667   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.240   0.609   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.990   2.114   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.365   2.952   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.919   0.989   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.697  -0.463   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.884  -1.771   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.345  -1.721   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.611  -3.128   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.150  -3.178   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.799  -4.437   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.683   4.412   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.312   5.244   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.732   4.630   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.285   6.202   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   19                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   10   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   41                                                  
CONECT   19   18    7   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26   31                                             
CONECT   22   21   23   41                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   39                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31                                                       
CONECT   31   30   21   32   39                                             
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   31   24   40                                                  
CONECT   40   39                                                            
CONECT   41   22   18   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Value	Source
(2E)-4-[(1S,2S,13S,15R)-6,8-Dihydroxy-5-[(2R)-2-hydroxy-3-methylbut-3-en-1-yl]-17,17-dimethyl-7-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0,.0,.0,]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoate	Generator

Chemical Formula

C₃₃H₃₈O₉

Average Mass

578.6580 Da

Monoisotopic Mass

578.25158 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(O)C2=C(O[C@@]34[C@H]5C[C@@H](C=C3C2=O)C(=O)[C@]4(C\C=C(/C)C(O)=O)OC5(C)C)C(C[C@@H](O)C(C)=C)=C1O

InChI Identifier

InChI=1S/C33H38O9/c1-15(2)8-9-19-25(35)20(14-22(34)16(3)4)28-24(26(19)36)27(37)21-12-18-13-23-31(6,7)42-32(29(18)38,33(21,23)41-28)11-10-17(5)30(39)40/h8,10,12,18,22-23,34-36H,3,9,11,13-14H2,1-2,4-7H3,(H,39,40)/b17-10+/t18-,22-,23+,32+,33-/m1/s1

InChI Key

STWVPDVOUVNXOY-JRVHZTJFSA-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
Garcinia lateriflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Xanthone
Chromone
Aromatic monoterpenoid
Monoterpenoid
Aryl ketone
Alkyl aryl ether
Cyclohexenone
Oxepane
Benzenoid
Vinylogous acid
Tetrahydrofuran
Ketone
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Monocarboxylic acid or derivatives
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	5.4	ChemAxon
pKa (Strongest Acidic)	3.78	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	157.71 m³·mol⁻¹	ChemAxon
Polarizability	60.78 Å³	ChemAxon
Number of Rings	5	ChemAxon
Rule of Five	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

163194382

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-4-[(1s,2s,13s,15r)-6,8-dihydroxy-5-[(2r)-2-hydroxy-3-methylbut-3-en-1-yl]-17,17-dimethyl-7-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4(9),5,7,11-tetraen-15-yl]-2-methylbut-2-enoic acid (NP0311751)

MOL for NP0311751 ((2e)-4-[(1s,2s,13s,15r)-6,8-dihydroxy-5-[(2r)-2-hydroxy-3-methylbut-3-en-1-yl]-17,17-dimethyl-7-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4(9),5,7,11-tetraen-15-yl]-2-methylbut-2-enoic acid)

3D MOL for NP0311751 ((2e)-4-[(1s,2s,13s,15r)-6,8-dihydroxy-5-[(2r)-2-hydroxy-3-methylbut-3-en-1-yl]-17,17-dimethyl-7-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4(9),5,7,11-tetraen-15-yl]-2-methylbut-2-enoic acid)

3D SDF for NP0311751 ((2e)-4-[(1s,2s,13s,15r)-6,8-dihydroxy-5-[(2r)-2-hydroxy-3-methylbut-3-en-1-yl]-17,17-dimethyl-7-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4(9),5,7,11-tetraen-15-yl]-2-methylbut-2-enoic acid)

3D-SDF for NP0311751 ((2e)-4-[(1s,2s,13s,15r)-6,8-dihydroxy-5-[(2r)-2-hydroxy-3-methylbut-3-en-1-yl]-17,17-dimethyl-7-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4(9),5,7,11-tetraen-15-yl]-2-methylbut-2-enoic acid)

PDB for NP0311751 ((2e)-4-[(1s,2s,13s,15r)-6,8-dihydroxy-5-[(2r)-2-hydroxy-3-methylbut-3-en-1-yl]-17,17-dimethyl-7-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4(9),5,7,11-tetraen-15-yl]-2-methylbut-2-enoic acid)

3D PDB for NP0311751 ((2e)-4-[(1s,2s,13s,15r)-6,8-dihydroxy-5-[(2r)-2-hydroxy-3-methylbut-3-en-1-yl]-17,17-dimethyl-7-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4(9),5,7,11-tetraen-15-yl]-2-methylbut-2-enoic acid)

SMILES for NP0311751 ((2e)-4-[(1s,2s,13s,15r)-6,8-dihydroxy-5-[(2r)-2-hydroxy-3-methylbut-3-en-1-yl]-17,17-dimethyl-7-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4(9),5,7,11-tetraen-15-yl]-2-methylbut-2-enoic acid)

INCHI for NP0311751 ((2e)-4-[(1s,2s,13s,15r)-6,8-dihydroxy-5-[(2r)-2-hydroxy-3-methylbut-3-en-1-yl]-17,17-dimethyl-7-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4(9),5,7,11-tetraen-15-yl]-2-methylbut-2-enoic acid)

Structure for NP0311751 ((2e)-4-[(1s,2s,13s,15r)-6,8-dihydroxy-5-[(2r)-2-hydroxy-3-methylbut-3-en-1-yl]-17,17-dimethyl-7-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4(9),5,7,11-tetraen-15-yl]-2-methylbut-2-enoic acid)

3D Structure for NP0311751 ((2e)-4-[(1s,2s,13s,15r)-6,8-dihydroxy-5-[(2r)-2-hydroxy-3-methylbut-3-en-1-yl]-17,17-dimethyl-7-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4(9),5,7,11-tetraen-15-yl]-2-methylbut-2-enoic acid)