NP-MRD: Showing NP-Card for 1,3-oxazol-5-yl({4-[(1r,3s,4r,5s)-1,3,4,5-tetrahydroxyhexyl]-1,3-oxazol-2-yl})methyl 12-methyltridecanoate (NP0241686)

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Record Information

Version

2.0

Created at

2022-09-07 01:49:34 UTC

Updated at

2022-09-07 01:49:34 UTC

NP-MRD ID

NP0241686

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,3-oxazol-5-yl({4-[(1r,3s,4r,5s)-1,3,4,5-tetrahydroxyhexyl]-1,3-oxazol-2-yl})methyl 12-methyltridecanoate

Description

Bengazole D belongs to the class of organic compounds known as 2,4-disubstituted oxazoles. 2,4-Disubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2 and 4 only. Oxazole is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole. Based on a literature review very few articles have been published on bengazole D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072203492D          

 37 38  0  0  1  0            999 V2000
    5.9821   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6966   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6966   -8.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4110   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1255   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8400   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5544   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2689   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9834   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6979   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4123   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1268   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8413   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5557   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5557   -5.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2702   -7.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9847   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9847   -5.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3172   -5.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5722   -4.6819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3972   -4.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6521   -5.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6991   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4528   -6.8534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0049   -7.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8253   -7.3803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3103   -8.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1609   -6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9814   -6.5403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4663   -7.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3169   -5.7867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8320   -5.1192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1374   -5.7004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4730   -4.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6223   -6.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5924   -8.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7854   -8.0094    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
  2  4  1  0  0  0  0
  4  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  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
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 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  6  0  0  0
 25 36  2  0  0  0  0
 36 37  1  0  0  0  0
 23 37  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309072203492D          

 37 38  0  0  1  0            999 V2000
    5.9821   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6966   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6966   -8.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4110   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1255   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5544   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2689   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6979   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4123   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5557   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6521   -5.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8320   -5.1192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1374   -5.7004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4730   -4.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6223   -6.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5924   -8.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7854   -8.0094    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
  2  4  1  0  0  0  0
  4  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
  9 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  2  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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  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  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  6  0  0  0
 25 36  2  0  0  0  0
 36 37  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241686

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCCCCCCC(=O)OC(C1=CN=CO1)C1=NC(=CO1)[C@H](O)C[C@H](O)[C@H](O)[C@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C27H44N2O8/c1-18(2)12-10-8-6-4-5-7-9-11-13-24(33)37-26(23-15-28-17-36-23)27-29-20(16-35-27)21(31)14-22(32)25(34)19(3)30/h15-19,21-22,25-26,30-32,34H,4-14H2,1-3H3/t19-,21+,22-,25+,26?/m0/s1

> <INCHI_KEY>
MTOKQAVACDTPPW-DSVNLBSJSA-N

> <FORMULA>
C27H44N2O8

> <MOLECULAR_WEIGHT>
524.655

> <EXACT_MASS>
524.309766385

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
59.30760957552583

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1,3-oxazol-5-yl)({4-[(1R,3S,4R,5S)-1,3,4,5-tetrahydroxyhexyl]-1,3-oxazol-2-yl})methyl 12-methyltridecanoate

> <JCHEM_LOGP>
2.945484080666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.52150696927842

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.909413519067893

> <JCHEM_PKA_STRONGEST_BASIC>
0.007398656563626371

> <JCHEM_POLAR_SURFACE_AREA>
159.28000000000003

> <JCHEM_REFRACTIVITY>
135.7326

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,3-oxazol-5-yl({4-[(1R,3S,4R,5S)-1,3,4,5-tetrahydroxyhexyl]-1,3-oxazol-2-yl})methyl 12-methyltridecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      11.167 -12.649   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.500 -13.419   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.500 -14.959   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.834 -12.649   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.168 -13.419   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.501 -12.649   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.835 -13.419   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.169 -12.649   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.502 -13.419   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.836 -12.649   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.170 -13.419   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.503 -12.649   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.837 -13.419   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.171 -12.649   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      27.171 -11.109   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      28.504 -13.419   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      29.838 -12.649   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.838 -11.109   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.592 -10.204   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      29.068  -8.740   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      30.608  -8.740   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      31.084 -10.204   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      31.172 -13.419   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      32.579 -12.793   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      33.609 -13.937   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      35.141 -13.776   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      36.046 -15.022   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      35.767 -12.370   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      37.299 -12.209   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      38.204 -13.455   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      37.925 -10.802   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      37.020  -9.556   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      39.457 -10.641   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      40.083  -9.234   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      40.362 -11.887   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      32.839 -15.271   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      31.333 -14.951   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                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18                                                       
CONECT   23   17   24   37                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   36                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   25   37                                                       
CONECT   37   36   23                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₄N₂O₈

Average Mass

524.6550 Da

Monoisotopic Mass

524.30977 Da

IUPAC Name

(1,3-oxazol-5-yl)({4-[(1R,3S,4R,5S)-1,3,4,5-tetrahydroxyhexyl]-1,3-oxazol-2-yl})methyl 12-methyltridecanoate

Traditional Name

1,3-oxazol-5-yl({4-[(1R,3S,4R,5S)-1,3,4,5-tetrahydroxyhexyl]-1,3-oxazol-2-yl})methyl 12-methyltridecanoate

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCC(=O)OC(C1=CN=CO1)C1=NC(=CO1)[C@H](O)C[C@H](O)[C@H](O)[C@H](C)O

InChI Identifier

InChI=1S/C27H44N2O8/c1-18(2)12-10-8-6-4-5-7-9-11-13-24(33)37-26(23-15-28-17-36-23)27-29-20(16-35-27)21(31)14-22(32)25(34)19(3)30/h15-19,21-22,25-26,30-32,34H,4-14H2,1-3H3/t19-,21+,22-,25+,26?/m0/s1

InChI Key

MTOKQAVACDTPPW-DSVNLBSJSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,4-disubstituted oxazoles. 2,4-Disubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2 and 4 only. Oxazole is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Oxazoles

Direct Parent

2,4-disubstituted oxazoles

Alternative Parents

Substituents

2,4-disubstituted 1,3-oxazole
Fatty acid ester
Fatty acyl
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Azacycle
Organooxygen compound
Organonitrogen compound
Alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Carbonyl group
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.95	ChemAxon
pKa (Strongest Acidic)	12.91	ChemAxon
pKa (Strongest Basic)	0.0074	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.28 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	135.73 m³·mol⁻¹	ChemAxon
Polarizability	59.31 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	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

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

101989149

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,3-oxazol-5-yl({4-[(1r,3s,4r,5s)-1,3,4,5-tetrahydroxyhexyl]-1,3-oxazol-2-yl})methyl 12-methyltridecanoate (NP0241686)

MOL for NP0241686 (1,3-oxazol-5-yl({4-[(1r,3s,4r,5s)-1,3,4,5-tetrahydroxyhexyl]-1,3-oxazol-2-yl})methyl 12-methyltridecanoate)

3D MOL for NP0241686 (1,3-oxazol-5-yl({4-[(1r,3s,4r,5s)-1,3,4,5-tetrahydroxyhexyl]-1,3-oxazol-2-yl})methyl 12-methyltridecanoate)

3D SDF for NP0241686 (1,3-oxazol-5-yl({4-[(1r,3s,4r,5s)-1,3,4,5-tetrahydroxyhexyl]-1,3-oxazol-2-yl})methyl 12-methyltridecanoate)

3D-SDF for NP0241686 (1,3-oxazol-5-yl({4-[(1r,3s,4r,5s)-1,3,4,5-tetrahydroxyhexyl]-1,3-oxazol-2-yl})methyl 12-methyltridecanoate)

PDB for NP0241686 (1,3-oxazol-5-yl({4-[(1r,3s,4r,5s)-1,3,4,5-tetrahydroxyhexyl]-1,3-oxazol-2-yl})methyl 12-methyltridecanoate)

3D PDB for NP0241686 (1,3-oxazol-5-yl({4-[(1r,3s,4r,5s)-1,3,4,5-tetrahydroxyhexyl]-1,3-oxazol-2-yl})methyl 12-methyltridecanoate)

SMILES for NP0241686 (1,3-oxazol-5-yl({4-[(1r,3s,4r,5s)-1,3,4,5-tetrahydroxyhexyl]-1,3-oxazol-2-yl})methyl 12-methyltridecanoate)

INCHI for NP0241686 (1,3-oxazol-5-yl({4-[(1r,3s,4r,5s)-1,3,4,5-tetrahydroxyhexyl]-1,3-oxazol-2-yl})methyl 12-methyltridecanoate)

Structure for NP0241686 (1,3-oxazol-5-yl({4-[(1r,3s,4r,5s)-1,3,4,5-tetrahydroxyhexyl]-1,3-oxazol-2-yl})methyl 12-methyltridecanoate)

3D Structure for NP0241686 (1,3-oxazol-5-yl({4-[(1r,3s,4r,5s)-1,3,4,5-tetrahydroxyhexyl]-1,3-oxazol-2-yl})methyl 12-methyltridecanoate)