NP-MRD: Showing NP-Card for (1's,2r,2's,5's,6'r,10's,12'r,14's)-5'-[(2s,3r,5s)-5,6-dihydroxy-5,6-dimethyl-3-{[(2r,3r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-5-one (NP0297495)

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Record Information

Version

1.0

Created at

2022-09-10 07:53:06 UTC

Updated at

2022-09-10 07:53:06 UTC

NP-MRD ID

NP0297495

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1's,2r,2's,5's,6'r,10's,12'r,14's)-5'-[(2s,3r,5s)-5,6-dihydroxy-5,6-dimethyl-3-{[(2r,3r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-5-one

Description

24-Epi-Petunioside C belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. (1's,2r,2's,5's,6'r,10's,12'r,14's)-5'-[(2s,3r,5s)-5,6-dihydroxy-5,6-dimethyl-3-{[(2r,3r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-5-one is found in Petunia hybrida. It was first documented in 2022 (PMID: 36116040). Based on a literature review a significant number of articles have been published on 24-epi-Petunioside C (PMID: 36116039) (PMID: 36116037) (PMID: 36116005) (PMID: 36115991).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102209532D          

 44 49  0  0  1  0            999 V2000
    6.5233    1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437    0.9393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

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 10 58  1  0
 12 59  1  0
 12 60  1  0
 12 61  1  0
M  END


  Mrv1652309102209532D          

 44 49  0  0  1  0            999 V2000
    6.5233    1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437    0.9393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1202    1.4797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1909    2.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310    2.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907    1.9994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0658    1.9838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6669    1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    0.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177    0.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    1.2929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8141    0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421    1.2460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4432    0.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161    1.9526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9439    1.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1546    1.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390    2.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375    2.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9187    2.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150    2.6747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2139    3.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6399    2.6903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5874    0.1293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8078   -0.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516   -0.9506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4616   -1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953   -1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415   -0.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9977    0.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853   -1.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314   -0.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2109   -0.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9905   -0.1413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1467    0.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9264    0.9385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0826    1.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4592    2.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5498    0.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3295    0.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3936   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0170   -0.9522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6140   -0.6817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4577   -1.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  6  0  0  0
  8 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 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
 15 20  1  1  0  0  0
 15 21  1  0  0  0  0
 21 22  1  6  0  0  0
 23 22  1  1  0  0  0
  7 23  1  0  0  0  0
 21 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  6  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 24 33  1  6  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0297495

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]([C@@H](C[C@](C)(O)C(C)(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)C(O)[C@H]1O)[C@@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@H]4[C@@]4(CCC(=O)O4)[C@@H](C)C3=CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C33H52O11/c1-15(20(13-32(6,40)30(3,4)39)41-29-26(38)25(37)24(36)21(14-34)42-29)18-7-8-19-23-17(9-11-31(18,19)5)16(2)33(28-27(23)43-28)12-10-22(35)44-33/h9,15-16,18-21,23-29,34,36-40H,7-8,10-14H2,1-6H3/t15-,16-,18-,19-,20+,21+,23+,24+,25?,26+,27-,28+,29+,31+,32-,33+/m0/s1

> <INCHI_KEY>
LQTHAYNKWCIXET-IUNHKGQNSA-N

> <FORMULA>
C33H52O11

> <MOLECULAR_WEIGHT>
624.768

> <EXACT_MASS>
624.350962494

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
67.4492531430288

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2R,2'S,5'S,6'R,10'S,12'R,14'S)-5'-[(2S,3R,5S)-5,6-dihydroxy-5,6-dimethyl-3-{[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0^{2,6}.0^{12,14}]tetradecan]-8'-en-5-one

> <JCHEM_LOGP>
0.44227622100000075

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.081217553510424

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.194692916247046

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835428212004

> <JCHEM_POLAR_SURFACE_AREA>
178.67

> <JCHEM_REFRACTIVITY>
156.9863

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,2'S,5'S,6'R,10'S,12'R,14'S)-5'-[(2S,3R,5S)-5,6-dihydroxy-5,6-dimethyl-3-{[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0^{2,6}.0^{12,14}]tetradecan]-8'-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      12.177   2.257   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.721   1.753   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.558   2.762   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.690   4.296   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.271   4.896   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.263   3.732   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.723   3.703   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.978   2.355   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.773   1.036   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.313   1.065   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.058   2.413   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.986   1.185   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.439   2.326   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.694   0.978   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.643   3.645   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.762   2.382   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.289   2.830   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.259   4.370   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.003   5.251   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.715   4.873   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.388   4.993   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.133   6.341   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.928   5.022   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.430   0.241   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.975  -0.262   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.683  -1.774   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.195  -2.066   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.391  -3.287   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.171  -1.483   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.462   0.029   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.879  -2.995   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.659  -1.191   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      11.594  -0.767   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      13.049  -0.264   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.341   1.248   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.796   1.752   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.088   3.264   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.924   4.273   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      15.960   0.743   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      17.415   1.247   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      15.668  -0.769   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.832  -1.778   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      14.213  -1.272   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      13.921  -2.785   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8   23                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6    3   12                                             
CONECT   12   11                                                            
CONECT   13    8   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20   21                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   15                                                       
CONECT   21   15   22   23                                                  
CONECT   22   21   23                                                       
CONECT   23   22    7   21                                                  
CONECT   24    2   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   24   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   34   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₂O₁₁

Average Mass

624.7680 Da

Monoisotopic Mass

624.35096 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]([C@@H](C[C@](C)(O)C(C)(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)C(O)[C@H]1O)[C@@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@H]4[C@@]4(CCC(=O)O4)[C@@H](C)C3=CC[C@]12C

InChI Identifier

InChI=1S/C33H52O11/c1-15(20(13-32(6,40)30(3,4)39)41-29-26(38)25(37)24(36)21(14-34)42-29)18-7-8-19-23-17(9-11-31(18,19)5)16(2)33(28-27(23)43-28)12-10-22(35)44-33/h9,15-16,18-21,23-29,34,36-40H,7-8,10-14H2,1-6H3/t15-,16-,18-,19-,20+,21+,23+,24+,25?,26+,27-,28+,29+,31+,32-,33+/m0/s1

InChI Key

LQTHAYNKWCIXET-IUNHKGQNSA-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
Petunia hybrida	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Terpene lactone
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Sesquiterpenoid
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Oxepane
Fatty acyl
Gamma butyrolactone
Monosaccharide
Oxane
Tertiary alcohol
Oxolane
Carboxylic acid ester
Secondary alcohol
Lactone
Polyol
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Oxirane
Ether
Organoheterocyclic compound
Acetal
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Carbonyl group
Primary 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

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PubChem Compound

101670399

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References

General References

Ranta-Aho J, Olive M, Vandroux M, Roticiani G, Dominguez C, Johari M, Torella A, Bohm J, Turon J, Nigro V, Hackman P, Laporte J, Udd B, Savarese M: Mutation update for the ACTN2 gene. Hum Mutat. 2022 Sep 18. doi: 10.1002/humu.24470. [PubMed:36116040 ]
Treimer E, Kalayci T, Schumann S, Suer I, Greco S, Schanze D, Schmeisser MJ, Kuhl SJ, Zenker M: Functional characterization of a novel TP53RK mutation identified in a family with Galloway-Mowat syndrome. Hum Mutat. 2022 Sep 18. doi: 10.1002/humu.24472. [PubMed:36116039 ]
Savage SA, Jones K, Teshome K, Lori A, McReynolds LJ, Niewisch MR: Next-generation sequencing errors due to genetic variation in WRAP53 encoding TCAB1 on chromosome 17. Hum Mutat. 2022 Sep 18. doi: 10.1002/humu.24469. [PubMed:36116037 ]
Alsheikh S, Alghamdi R, Alqatari A, Alfareed A, AlSaleh M: Combined Factor V and VIII Deficiency with LMAN1 Mutation: A Report of 3 Saudi Siblings. Am J Case Rep. 2022 Sep 18;23:e937312. doi: 10.12659/AJCR.937312. [PubMed:36116005 ]
Salman M, Verma A, Chaurasia S, Prasad D, Kannabiran C, Singh V, Ramappa M: Identification and in silico analysis of a spectrum of SLC4A11 variations in Indian familial and sporadic cases of congenital hereditary endothelial dystrophy. Orphanet J Rare Dis. 2022 Sep 17;17(1):361. doi: 10.1186/s13023-022-02521-4. [PubMed:36115991 ]
LOTUS database [Link]

Showing NP-Card for (1's,2r,2's,5's,6'r,10's,12'r,14's)-5'-[(2s,3r,5s)-5,6-dihydroxy-5,6-dimethyl-3-{[(2r,3r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-5-one (NP0297495)

MOL for NP0297495 ((1's,2r,2's,5's,6'r,10's,12'r,14's)-5'-[(2s,3r,5s)-5,6-dihydroxy-5,6-dimethyl-3-{[(2r,3r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-5-one)

3D MOL for NP0297495 ((1's,2r,2's,5's,6'r,10's,12'r,14's)-5'-[(2s,3r,5s)-5,6-dihydroxy-5,6-dimethyl-3-{[(2r,3r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-5-one)

3D SDF for NP0297495 ((1's,2r,2's,5's,6'r,10's,12'r,14's)-5'-[(2s,3r,5s)-5,6-dihydroxy-5,6-dimethyl-3-{[(2r,3r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-5-one)

3D-SDF for NP0297495 ((1's,2r,2's,5's,6'r,10's,12'r,14's)-5'-[(2s,3r,5s)-5,6-dihydroxy-5,6-dimethyl-3-{[(2r,3r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-5-one)

PDB for NP0297495 ((1's,2r,2's,5's,6'r,10's,12'r,14's)-5'-[(2s,3r,5s)-5,6-dihydroxy-5,6-dimethyl-3-{[(2r,3r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-5-one)

3D PDB for NP0297495 ((1's,2r,2's,5's,6'r,10's,12'r,14's)-5'-[(2s,3r,5s)-5,6-dihydroxy-5,6-dimethyl-3-{[(2r,3r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-5-one)

SMILES for NP0297495 ((1's,2r,2's,5's,6'r,10's,12'r,14's)-5'-[(2s,3r,5s)-5,6-dihydroxy-5,6-dimethyl-3-{[(2r,3r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-5-one)

INCHI for NP0297495 ((1's,2r,2's,5's,6'r,10's,12'r,14's)-5'-[(2s,3r,5s)-5,6-dihydroxy-5,6-dimethyl-3-{[(2r,3r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-5-one)

Structure for NP0297495 ((1's,2r,2's,5's,6'r,10's,12'r,14's)-5'-[(2s,3r,5s)-5,6-dihydroxy-5,6-dimethyl-3-{[(2r,3r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-5-one)

3D Structure for NP0297495 ((1's,2r,2's,5's,6'r,10's,12'r,14's)-5'-[(2s,3r,5s)-5,6-dihydroxy-5,6-dimethyl-3-{[(2r,3r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-5-one)