NP-MRD: Showing NP-Card for (1s,3r,5s,7r,9s,10r,12r,14r,15s,18r,19r,22s,23r)-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazole]-14-carbaldehyde (NP0269113)

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Record Information

Version

2.0

Created at

2022-09-08 14:26:52 UTC

Updated at

2022-09-08 14:26:52 UTC

NP-MRD ID

NP0269113

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3r,5s,7r,9s,10r,12r,14r,15s,18r,19r,22s,23r)-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazole]-14-carbaldehyde

Description

CHEMBL4164399 belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. (1s,3r,5s,7r,9s,10r,12r,14r,15s,18r,19r,22s,23r)-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazole]-14-carbaldehyde is found in Calotropis procera. Based on a literature review very few articles have been published on CHEMBL4164399.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082216262D          

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M  END

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M  END


  Mrv1652309082216262D          

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   -2.7254   -0.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -0.8344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3234   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -1.1106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5427   -0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    0.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8615   -1.9200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2402   -2.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405   -2.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999   -1.3867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0786   -0.8439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2380   -0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188    0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401   -0.3106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8832    0.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -0.2120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8609    0.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188    1.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    2.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394    1.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800    0.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012   -1.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806   -1.1200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4067   -1.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422   -2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635   -1.6439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0442   -1.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655   -1.3678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4462   -1.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 21 36  1  0  0  0  0
 25 36  1  0  0  0  0
 36 37  1  1  0  0  0
 18 38  1  0  0  0  0
 38 39  1  0  0  0  0
 13 39  1  0  0  0  0
 39 40  1  1  0  0  0
 41 40  1  6  0  0  0
 10 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0269113

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@]2(SCC(O)=N2)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1

> <INCHI_IDENTIFIER>
InChI=1S/C31H41NO9S/c1-16-11-30(32-24(34)14-42-30)31(37)26(39-16)40-22-10-18-3-4-21-20(28(18,15-33)12-23(22)41-31)5-7-27(2)19(6-8-29(21,27)36)17-9-25(35)38-13-17/h9,15-16,18-23,26,36-37H,3-8,10-14H2,1-2H3,(H,32,34)/t16-,18+,19-,20+,21-,22-,23-,26+,27-,28-,29+,30+,31-/m1/s1

> <INCHI_KEY>
KLHRTBILXJZHSA-DJHKYUSNSA-N

> <FORMULA>
C31H41NO9S

> <MOLECULAR_WEIGHT>
603.73

> <EXACT_MASS>
603.250203078

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
63.82601937834475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,5S,7R,9S,10R,12R,14R,15S,18R,19R,22S,23R)-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-5'H-4,6,11-trioxaspiro[hexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacosane-9,2'-[1,3]thiazole]-14-carbaldehyde

> <JCHEM_LOGP>
3.33696194

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.181154467314911

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.503589108005951

> <JCHEM_PKA_STRONGEST_BASIC>
0.3386543254901174

> <JCHEM_POLAR_SURFACE_AREA>
144.10999999999999

> <JCHEM_REFRACTIVITY>
150.5668

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,5S,7R,9S,10R,12R,14R,15S,18R,19R,22S,23R)-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-5'H-4,6,11-trioxaspiro[hexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacosane-9,2'-[1,3]thiazole]-14-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.917  -2.536   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.459  -2.038   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.162  -0.527   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.704  -0.029   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -8.752   1.100   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -8.002   2.445   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.649   3.842   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.491   2.147   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0      -6.307   0.618   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0      -6.545  -1.042   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.795   0.303   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -5.087  -0.544   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.928  -1.558   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.470  -1.060   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.311  -2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.013  -0.562   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.173   0.451   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.608  -3.584   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.448  -4.597   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.009  -4.099   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.307  -2.588   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.147  -1.575   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.444  -0.064   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.902   0.433   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.061  -0.580   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.515   0.892   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.590  -0.396   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.340   0.949   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.693   2.347   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.822   3.394   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.638   4.923   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.167   2.644   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.869   1.133   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.238  -1.793   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.109  -2.841   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.764  -2.091   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.626  -3.625   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.065  -4.082   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.225  -3.069   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.683  -3.566   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -6.842  -2.553   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -8.300  -3.051   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9   10                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    4                                                       
CONECT   10    4   11   12   41                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   39                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18   22                                             
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   38                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   36                                                  
CONECT   22   21   15   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   36                                             
CONECT   26   25                                                            
CONECT   27   25   28   34                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   28                                                       
CONECT   34   27   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   21   25   37                                             
CONECT   37   36                                                            
CONECT   38   18   39                                                       
CONECT   39   38   13   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   10   42                                                  
CONECT   42   41    2                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   98    0
END

View in JSmol

Synonyms

Value	Source
2''-Oxovoruscharin	MeSH

Chemical Formula

C₃₁H₄₁NO₉S

Average Mass

603.7300 Da

Monoisotopic Mass

603.25020 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@]2(SCC(O)=N2)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1

InChI Identifier

InChI=1S/C31H41NO9S/c1-16-11-30(32-24(34)14-42-30)31(37)26(39-16)40-22-10-18-3-4-21-20(28(18,15-33)12-23(22)41-31)5-7-27(2)19(6-8-29(21,27)36)17-9-25(35)38-13-17/h9,15-16,18-23,26,36-37H,3-8,10-14H2,1-2H3,(H,32,34)/t16-,18+,19-,20+,21-,22-,23-,26+,27-,28-,29+,30+,31-/m1/s1

InChI Key

KLHRTBILXJZHSA-DJHKYUSNSA-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
Calotropis procera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolide glycosides and derivatives

Alternative Parents

Substituents

Cardanolide-glycoside
19-oxosteroid
14-hydroxysteroid
Hydroxysteroid
Oxosteroid
Para-dioxane
2-furanone
Oxane
Cyclic alcohol
Dihydrofuran
Tertiary alcohol
Thiazolidine
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary carboxylic acid amide
Lactone
Lactam
Carboxamide group
Hemiacetal
Carboxylic acid ester
Dialkylthioether
Organoheterocyclic compound
Azacycle
Oxacycle
Hemithioaminal
Thioether
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Aldehyde
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Alcohol
Organic oxygen compound
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

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

9585766

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11410873

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3r,5s,7r,9s,10r,12r,14r,15s,18r,19r,22s,23r)-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazole]-14-carbaldehyde (NP0269113)

MOL for NP0269113 ((1s,3r,5s,7r,9s,10r,12r,14r,15s,18r,19r,22s,23r)-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazole]-14-carbaldehyde)

3D MOL for NP0269113 ((1s,3r,5s,7r,9s,10r,12r,14r,15s,18r,19r,22s,23r)-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazole]-14-carbaldehyde)

3D SDF for NP0269113 ((1s,3r,5s,7r,9s,10r,12r,14r,15s,18r,19r,22s,23r)-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazole]-14-carbaldehyde)

3D-SDF for NP0269113 ((1s,3r,5s,7r,9s,10r,12r,14r,15s,18r,19r,22s,23r)-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazole]-14-carbaldehyde)

PDB for NP0269113 ((1s,3r,5s,7r,9s,10r,12r,14r,15s,18r,19r,22s,23r)-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazole]-14-carbaldehyde)

3D PDB for NP0269113 ((1s,3r,5s,7r,9s,10r,12r,14r,15s,18r,19r,22s,23r)-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazole]-14-carbaldehyde)

SMILES for NP0269113 ((1s,3r,5s,7r,9s,10r,12r,14r,15s,18r,19r,22s,23r)-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazole]-14-carbaldehyde)

INCHI for NP0269113 ((1s,3r,5s,7r,9s,10r,12r,14r,15s,18r,19r,22s,23r)-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazole]-14-carbaldehyde)

Structure for NP0269113 ((1s,3r,5s,7r,9s,10r,12r,14r,15s,18r,19r,22s,23r)-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazole]-14-carbaldehyde)

3D Structure for NP0269113 ((1s,3r,5s,7r,9s,10r,12r,14r,15s,18r,19r,22s,23r)-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazole]-14-carbaldehyde)