NP-MRD: Showing NP-Card for (1s,2s)-2-[(1r,2s,3s,7r,10s,13r,15s,16s,17r,18r)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosan-17-yl]-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]propyl acetate (NP0187733)

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Record Information

Version

2.0

Created at

2022-09-04 03:57:16 UTC

Updated at

2022-09-04 03:57:16 UTC

NP-MRD ID

NP0187733

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s)-2-[(1r,2s,3s,7r,10s,13r,15s,16s,17r,18r)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosan-17-yl]-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]propyl acetate

Description

Pre-schisanartanin B belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. (1s,2s)-2-[(1r,2s,3s,7r,10s,13r,15s,16s,17r,18r)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosan-17-yl]-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]propyl acetate is found in Schisandra arisanensis. Based on a literature review very few articles have been published on Pre-schisanartanin B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042205572D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309042205572D          

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    6.1716    0.2235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5891    0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3466    0.2293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6351    0.6468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9819    1.2181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5090    1.8527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    0.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7517    0.4003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1303   -0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391   -0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6293   -0.1782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0823   -0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0699   -0.1058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3219   -0.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032   -0.0902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6266   -0.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692   -1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356   -2.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895   -1.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -0.4475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2133    0.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757    1.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038    1.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148    0.7320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1748    1.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    1.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998    1.2649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3075    1.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351    2.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 13  1  1  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 23  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  6  0  0  0
 20 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 20 40  1  0  0  0  0
 40 41  1  1  0  0  0
 17 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0187733

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]([C@H](OC(C)=O)[C@@H]1C[C@@H](C)C(=O)O1)[C@@H]1[C@H]2[C@]1(C)CC[C@@]13O[C@]2(O)C(=O)[C@@H]1CC[C@H]1C(C)(C)O[C@@H]2CC(=O)O[C@]12[C@H]3O

> <INCHI_IDENTIFIER>
InChI=1S/C31H42O11/c1-13-11-17(39-25(13)35)22(38-15(3)32)14(2)21-23-28(21,6)9-10-29-16(24(34)31(23,37)42-29)7-8-18-27(4,5)40-19-12-20(33)41-30(18,19)26(29)36/h13-14,16-19,21-23,26,36-37H,7-12H2,1-6H3/t13-,14+,16+,17+,18+,19-,21-,22+,23+,26+,28-,29-,30-,31+/m1/s1

> <INCHI_KEY>
XVOAOTAZULSEBL-UAALQDDJSA-N

> <FORMULA>
C31H42O11

> <MOLECULAR_WEIGHT>
590.666

> <EXACT_MASS>
590.272712172

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
60.82814845842829

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S)-2-[(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,18}]henicosan-17-yl]-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propyl acetate

> <JCHEM_LOGP>
2.193907957333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.721291142686141

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.10156276167385

> <JCHEM_PKA_STRONGEST_BASIC>
-3.772825389900512

> <JCHEM_POLAR_SURFACE_AREA>
154.89000000000001

> <JCHEM_REFRACTIVITY>
141.4439

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S)-2-[(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,18}]henicosan-17-yl]-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      13.802  -3.600   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.262  -3.589   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      11.483  -4.917   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      11.502  -2.250   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.281  -0.922   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.821  -0.933   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.735   0.307   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.196  -0.179   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.448   0.717   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.185  -1.719   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      17.425  -2.633   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      14.717  -2.185   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.520   0.417   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.300   1.745   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.980   0.428   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.652   1.207   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.433   2.274   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.417   3.458   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.366   1.358   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.137   0.747   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.843  -0.768   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.353  -1.304   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.641  -0.333   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.487  -1.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.864  -0.197   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.334  -1.664   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.246  -0.168   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.036  -1.605   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.183  -2.892   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.680  -4.350   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.727  -2.397   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.769  -0.835   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.398   0.199   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.200   1.610   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.261   2.096   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.567   3.106   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.708   1.366   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.193   2.828   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.636   3.271   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.853   2.361   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.174   3.266   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.225   4.805   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    6                                                       
CONECT   13    5   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   23                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18   19   41                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   25   40                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   16   15   24                                             
CONECT   24   23                                                            
CONECT   25   20   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32   37                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   27   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   27   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   20   41                                                  
CONECT   41   40   17   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₂O₁₁

Average Mass

590.6660 Da

Monoisotopic Mass

590.27271 Da

IUPAC Name

(1S,2S)-2-[(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,18}]henicosan-17-yl]-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]([C@H](OC(C)=O)[C@@H]1C[C@@H](C)C(=O)O1)[C@@H]1[C@H]2[C@]1(C)CC[C@@]13O[C@]2(O)C(=O)[C@@H]1CC[C@H]1C(C)(C)O[C@@H]2CC(=O)O[C@]12[C@H]3O

InChI Identifier

InChI=1S/C31H42O11/c1-13-11-17(39-25(13)35)22(38-15(3)32)14(2)21-23-28(21,6)9-10-29-16(24(34)31(23,37)42-29)7-8-18-27(4,5)40-19-12-20(33)41-30(18,19)26(29)36/h13-14,16-19,21-23,26,36-37H,7-12H2,1-6H3/t13-,14+,16+,17+,18+,19-,21-,22+,23+,26+,28-,29-,30-,31+/m1/s1

InChI Key

XVOAOTAZULSEBL-UAALQDDJSA-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
Schisandra arisanensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Furofuran
Oxepane
Gamma butyrolactone
3-furanone
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Lactone
Ketone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	2.19	ChemAxon
pKa (Strongest Acidic)	10.1	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	154.89 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	141.44 m³·mol⁻¹	ChemAxon
Polarizability	60.83 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

62964354

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124865186

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s)-2-[(1r,2s,3s,7r,10s,13r,15s,16s,17r,18r)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosan-17-yl]-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]propyl acetate (NP0187733)

MOL for NP0187733 ((1s,2s)-2-[(1r,2s,3s,7r,10s,13r,15s,16s,17r,18r)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosan-17-yl]-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]propyl acetate)

3D MOL for NP0187733 ((1s,2s)-2-[(1r,2s,3s,7r,10s,13r,15s,16s,17r,18r)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosan-17-yl]-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]propyl acetate)

3D SDF for NP0187733 ((1s,2s)-2-[(1r,2s,3s,7r,10s,13r,15s,16s,17r,18r)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosan-17-yl]-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]propyl acetate)

3D-SDF for NP0187733 ((1s,2s)-2-[(1r,2s,3s,7r,10s,13r,15s,16s,17r,18r)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosan-17-yl]-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]propyl acetate)

PDB for NP0187733 ((1s,2s)-2-[(1r,2s,3s,7r,10s,13r,15s,16s,17r,18r)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosan-17-yl]-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]propyl acetate)

3D PDB for NP0187733 ((1s,2s)-2-[(1r,2s,3s,7r,10s,13r,15s,16s,17r,18r)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosan-17-yl]-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]propyl acetate)

SMILES for NP0187733 ((1s,2s)-2-[(1r,2s,3s,7r,10s,13r,15s,16s,17r,18r)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosan-17-yl]-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]propyl acetate)

INCHI for NP0187733 ((1s,2s)-2-[(1r,2s,3s,7r,10s,13r,15s,16s,17r,18r)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosan-17-yl]-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]propyl acetate)

Structure for NP0187733 ((1s,2s)-2-[(1r,2s,3s,7r,10s,13r,15s,16s,17r,18r)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosan-17-yl]-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]propyl acetate)

3D Structure for NP0187733 ((1s,2s)-2-[(1r,2s,3s,7r,10s,13r,15s,16s,17r,18r)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosan-17-yl]-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]propyl acetate)