NP-MRD: Showing NP-Card for 2-[5-(acetyloxy)-3a,3b,6,9a-tetramethyl-4,7-dioxo-2-(propanoyloxy)-decahydro-2h-cyclopenta[a]phenanthren-1-ylidene]-6-methylhept-5-enoic acid (NP0208025)

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Record Information

Version

2.0

Created at

2022-09-05 04:52:11 UTC

Updated at

2022-09-05 04:52:11 UTC

NP-MRD ID

NP0208025

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[5-(acetyloxy)-3a,3b,6,9a-tetramethyl-4,7-dioxo-2-(propanoyloxy)-decahydro-2h-cyclopenta[a]phenanthren-1-ylidene]-6-methylhept-5-enoic acid

Description

2-[8-(Acetyloxy)-2,6,10,11-tetramethyl-5,9-dioxo-13-(propanoyloxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-ylidene]-6-methylhept-5-enoic acid belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. 2-[5-(acetyloxy)-3a,3b,6,9a-tetramethyl-4,7-dioxo-2-(propanoyloxy)-decahydro-2h-cyclopenta[a]phenanthren-1-ylidene]-6-methylhept-5-enoic acid is found in Aspergillus fumigatus. Based on a literature review very few articles have been published on 2-[8-(acetyloxy)-2,6,10,11-tetramethyl-5,9-dioxo-13-(propanoyloxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-ylidene]-6-methylhept-5-enoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052206522D          

 42 45  0  0  0  0            999 V2000
   -1.6322   -4.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -4.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256   -4.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051   -5.0356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804   -3.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274   -4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5466   -1.0905    0.0000 O   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
  3  5  1  0  0  0  0
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  8 10  1  0  0  0  0
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 33 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END

     RDKit          3D

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 42 90  1  0
M  END


  Mrv1652309052206522D          

 42 45  0  0  0  0            999 V2000
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   -1.0015   -4.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0297   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274   -4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5585   -4.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146   -5.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827   -5.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630   -6.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706   -5.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903   -4.9199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -4.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987   -2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459   -1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178   -0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230   -0.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466   -1.0905    0.0000 O   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
  3  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
  8 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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 13 30  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 10  1  4  0  0  0
  6 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0208025

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)OC1CC2(C)C(CCC3C4(C)CCC(=O)C(C)C4C(OC(C)=O)C(=O)C23C)C1=C(CCC=C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H48O8/c1-9-26(37)42-24-17-33(7)22(27(24)21(31(39)40)12-10-11-18(2)3)13-14-25-32(6)16-15-23(36)19(4)28(32)29(41-20(5)35)30(38)34(25,33)8/h11,19,22,24-25,28-29H,9-10,12-17H2,1-8H3,(H,39,40)

> <INCHI_KEY>
KNJIRJDHNZZHGT-UHFFFAOYSA-N

> <FORMULA>
C34H48O8

> <MOLECULAR_WEIGHT>
584.75

> <EXACT_MASS>
584.334918506

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
65.33700261500412

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[8-(acetyloxy)-2,6,10,11-tetramethyl-5,9-dioxo-13-(propanoyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-ylidene]-6-methylhept-5-enoic acid

> <JCHEM_LOGP>
5.797458572333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.803591623025795

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.519163153295527

> <JCHEM_PKA_STRONGEST_BASIC>
-6.637138922080041

> <JCHEM_POLAR_SURFACE_AREA>
124.04

> <JCHEM_REFRACTIVITY>
157.49240000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[8-(acetyloxy)-2,6,10,11-tetramethyl-5,9-dioxo-13-(propanoyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-ylidene]-6-methylhept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.047  -7.938   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.869  -8.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.421  -8.407   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.756  -9.400   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -0.150  -6.891   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.158  -7.782   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.376  -8.820   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.867  -9.726   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.874 -10.903   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.398 -12.352   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.358 -10.632   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.835  -9.184   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.724  -7.984   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.781  -3.673   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.744  -3.883   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.690  -2.668   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.215  -2.878   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.160  -1.662   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.686  -1.873   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.580  -0.236   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.362  -2.246   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.416  -1.030   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.887  -2.036   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   32                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   30                                             
CONECT    9    8                                                            
CONECT   10    8   11   32                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   30                                                  
CONECT   14   13   15   16   22                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   14   23                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   13    8   31                                             
CONECT   31   30                                                            
CONECT   32   10    6   33                                                  
CONECT   33   32   34   40                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   33   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Value	Source
2-[8-(Acetyloxy)-2,6,10,11-tetramethyl-5,9-dioxo-13-(propanoyloxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-ylidene]-6-methylhept-5-enoate	Generator

Chemical Formula

C₃₄H₄₈O₈

Average Mass

584.7500 Da

Monoisotopic Mass

584.33492 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(=O)OC1CC2(C)C(CCC3C4(C)CCC(=O)C(C)C4C(OC(C)=O)C(=O)C23C)C1=C(CCC=C(C)C)C(O)=O

InChI Identifier

InChI=1S/C34H48O8/c1-9-26(37)42-24-17-33(7)22(27(24)21(31(39)40)12-10-11-18(2)3)13-14-25-32(6)16-15-23(36)19(4)28(32)29(41-20(5)35)30(38)34(25,33)8/h11,19,22,24-25,28-29H,9-10,12-17H2,1-8H3,(H,39,40)

InChI Key

KNJIRJDHNZZHGT-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
Aspergillus fumigatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
7-oxosteroid
Oxosteroid
3-oxosteroid
Tricarboxylic acid or derivatives
Alpha-acyloxy ketone
Cyclic ketone
Ketone
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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

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

162849997

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[5-(acetyloxy)-3a,3b,6,9a-tetramethyl-4,7-dioxo-2-(propanoyloxy)-decahydro-2h-cyclopenta[a]phenanthren-1-ylidene]-6-methylhept-5-enoic acid (NP0208025)

MOL for NP0208025 (2-[5-(acetyloxy)-3a,3b,6,9a-tetramethyl-4,7-dioxo-2-(propanoyloxy)-decahydro-2h-cyclopenta[a]phenanthren-1-ylidene]-6-methylhept-5-enoic acid)

3D MOL for NP0208025 (2-[5-(acetyloxy)-3a,3b,6,9a-tetramethyl-4,7-dioxo-2-(propanoyloxy)-decahydro-2h-cyclopenta[a]phenanthren-1-ylidene]-6-methylhept-5-enoic acid)

3D SDF for NP0208025 (2-[5-(acetyloxy)-3a,3b,6,9a-tetramethyl-4,7-dioxo-2-(propanoyloxy)-decahydro-2h-cyclopenta[a]phenanthren-1-ylidene]-6-methylhept-5-enoic acid)

3D-SDF for NP0208025 (2-[5-(acetyloxy)-3a,3b,6,9a-tetramethyl-4,7-dioxo-2-(propanoyloxy)-decahydro-2h-cyclopenta[a]phenanthren-1-ylidene]-6-methylhept-5-enoic acid)

PDB for NP0208025 (2-[5-(acetyloxy)-3a,3b,6,9a-tetramethyl-4,7-dioxo-2-(propanoyloxy)-decahydro-2h-cyclopenta[a]phenanthren-1-ylidene]-6-methylhept-5-enoic acid)

3D PDB for NP0208025 (2-[5-(acetyloxy)-3a,3b,6,9a-tetramethyl-4,7-dioxo-2-(propanoyloxy)-decahydro-2h-cyclopenta[a]phenanthren-1-ylidene]-6-methylhept-5-enoic acid)

SMILES for NP0208025 (2-[5-(acetyloxy)-3a,3b,6,9a-tetramethyl-4,7-dioxo-2-(propanoyloxy)-decahydro-2h-cyclopenta[a]phenanthren-1-ylidene]-6-methylhept-5-enoic acid)

INCHI for NP0208025 (2-[5-(acetyloxy)-3a,3b,6,9a-tetramethyl-4,7-dioxo-2-(propanoyloxy)-decahydro-2h-cyclopenta[a]phenanthren-1-ylidene]-6-methylhept-5-enoic acid)

Structure for NP0208025 (2-[5-(acetyloxy)-3a,3b,6,9a-tetramethyl-4,7-dioxo-2-(propanoyloxy)-decahydro-2h-cyclopenta[a]phenanthren-1-ylidene]-6-methylhept-5-enoic acid)

3D Structure for NP0208025 (2-[5-(acetyloxy)-3a,3b,6,9a-tetramethyl-4,7-dioxo-2-(propanoyloxy)-decahydro-2h-cyclopenta[a]phenanthren-1-ylidene]-6-methylhept-5-enoic acid)