NP-MRD: Showing NP-Card for (1r,3s,4r,5s)-3,4,5-trihydroxy-1-[2-(1,3-oxazol-5-ylmethyl)-1,3-oxazol-4-yl]hexyl henicosanoate (NP0243206)

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Record Information

Version

2.0

Created at

2022-09-07 03:42:38 UTC

Updated at

2022-09-07 03:42:38 UTC

NP-MRD ID

NP0243206

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s,4r,5s)-3,4,5-trihydroxy-1-[2-(1,3-oxazol-5-ylmethyl)-1,3-oxazol-4-yl]hexyl henicosanoate

Description

Digonazole 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. (1r,3s,4r,5s)-3,4,5-trihydroxy-1-[2-(1,3-oxazol-5-ylmethyl)-1,3-oxazol-4-yl]hexyl henicosanoate was first documented in 1994 (PMID: 7931369). Based on a literature review very few articles have been published on Digonazole.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072205422D          

 43 44  0  0  1  0            999 V2000
   16.7274   -2.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3690   -1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1389   -2.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7805   -1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5505   -2.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1921   -1.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9620   -1.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6036   -1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3736   -1.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0152   -1.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7851   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4267   -0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1967   -1.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8383   -0.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6082   -0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2498   -0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0198   -0.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6614   -0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4313   -0.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0729    0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.9712   -1.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4845    0.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2544   -0.0070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   33.2810   -1.9333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.6394   -2.4519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0509   -2.2296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   34.1793   -3.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   32.8536    1.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.4153    0.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2391    0.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4519   -0.5020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.7596   -0.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1189   -0.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6927    0.2973    0.0000 N   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  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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 21 23  1  0  0  0  0
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 26 27  1  6  0  0  0
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 24 33  1  0  0  0  0
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 41 42  1  0  0  0  0
 38 42  1  0  0  0  0
 36 43  2  0  0  0  0
 33 43  1  0  0  0  0
M  END

     RDKit          3D

101102  0  0  0  0  0  0  0  0999 V2000
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 41101  1  0
M  END


  Mrv1652309072205422D          

 43 44  0  0  1  0            999 V2000
   16.7274   -2.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3690   -1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1389   -2.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7805   -1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5505   -2.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1921   -1.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9620   -1.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6036   -1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3736   -1.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0152   -1.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7851   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4267   -0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1967   -1.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8383   -0.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6082   -0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2498   -0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0198   -0.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6614   -0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4313   -0.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0729    0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8429   -0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9712   -1.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4845    0.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2544   -0.0070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.3827   -0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1527   -1.1183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   33.7943   -0.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2810   -1.9333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.6394   -2.4519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0509   -2.2296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   34.6926   -1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1793   -3.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8960    0.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8536    1.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6241    1.6304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.1427    0.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9666    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4153    0.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2391    0.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4519   -0.5020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.7596   -0.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1189   -0.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6927    0.2973    0.0000 N   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  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  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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  6  0  0  0
 24 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 38 42  1  0  0  0  0
 36 43  2  0  0  0  0
 33 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0243206

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](C[C@H](O)[C@H](O)[C@H](C)O)C1=COC(CC2=CN=CO2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C34H58N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(39)43-31(23-30(38)34(40)27(2)37)29-25-41-32(36-29)22-28-24-35-26-42-28/h24-27,30-31,34,37-38,40H,3-23H2,1-2H3/t27-,30-,31+,34+/m0/s1

> <INCHI_KEY>
UTUBLIPCJHOMFB-BJRNGLCHSA-N

> <FORMULA>
C34H58N2O7

> <MOLECULAR_WEIGHT>
606.845

> <EXACT_MASS>
606.424402216

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
73.93477841007991

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,4R,5S)-3,4,5-trihydroxy-1-{2-[(1,3-oxazol-5-yl)methyl]-1,3-oxazol-4-yl}hexyl henicosanoate

> <JCHEM_LOGP>
6.930172764999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.71569873853175

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.153707784821162

> <JCHEM_PKA_STRONGEST_BASIC>
0.7575871157184711

> <JCHEM_POLAR_SURFACE_AREA>
139.05

> <JCHEM_REFRACTIVITY>
166.65380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4R,5S)-3,4,5-trihydroxy-1-[2-(1,3-oxazol-5-ylmethyl)-1,3-oxazol-4-yl]hexyl henicosanoate

> <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      31.224  -4.577   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.422  -3.609   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.859  -4.162   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      35.057  -3.194   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      36.494  -3.747   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      37.692  -2.779   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      39.129  -3.332   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      40.327  -2.364   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      41.764  -2.917   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      42.962  -1.949   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      44.399  -2.502   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      45.597  -1.534   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      47.034  -2.088   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      48.231  -1.119   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      49.669  -1.673   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      50.866  -0.705   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      52.304  -1.258   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      53.501  -0.290   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      54.938  -0.843   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      56.136   0.125   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      57.573  -0.428   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      57.813  -1.949   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      58.771   0.540   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      60.208  -0.013   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      60.448  -1.534   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      61.885  -2.088   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      63.083  -1.119   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      62.125  -3.609   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      60.927  -4.577   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      63.562  -4.162   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      64.759  -3.194   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      63.801  -5.683   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      61.406   0.955   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      61.327   2.493   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      62.765   3.043   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      63.733   1.846   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      65.271   1.925   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      66.109   0.633   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      67.646   0.551   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      68.044  -0.937   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      66.751  -1.775   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      65.555  -0.804   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0      62.893   0.555   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    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                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   24   34   43                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   38                                                       
CONECT   43   36   33                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₈N₂O₇

Average Mass

606.8450 Da

Monoisotopic Mass

606.42440 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](C[C@H](O)[C@H](O)[C@H](C)O)C1=COC(CC2=CN=CO2)=N1

InChI Identifier

InChI=1S/C34H58N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(39)43-31(23-30(38)34(40)27(2)37)29-25-41-32(36-29)22-28-24-35-26-42-28/h24-27,30-31,34,37-38,40H,3-23H2,1-2H3/t27-,30-,31+,34+/m0/s1

InChI Key

UTUBLIPCJHOMFB-BJRNGLCHSA-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
1,2-diol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Azacycle
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Alcohol
Carbonyl group
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00028189

Chemspider ID

10474539

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23427998

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rudi A, Kashman Y, Benayahu Y, Schleyer M: Amino acid derivatives from the marine sponge Jaspis digonoxea. J Nat Prod. 1994 Jun;57(6):829-32. doi: 10.1021/np50108a023. [PubMed:7931369 ]
LOTUS database [Link]

Showing NP-Card for (1r,3s,4r,5s)-3,4,5-trihydroxy-1-[2-(1,3-oxazol-5-ylmethyl)-1,3-oxazol-4-yl]hexyl henicosanoate (NP0243206)

MOL for NP0243206 ((1r,3s,4r,5s)-3,4,5-trihydroxy-1-[2-(1,3-oxazol-5-ylmethyl)-1,3-oxazol-4-yl]hexyl henicosanoate)

3D MOL for NP0243206 ((1r,3s,4r,5s)-3,4,5-trihydroxy-1-[2-(1,3-oxazol-5-ylmethyl)-1,3-oxazol-4-yl]hexyl henicosanoate)

3D SDF for NP0243206 ((1r,3s,4r,5s)-3,4,5-trihydroxy-1-[2-(1,3-oxazol-5-ylmethyl)-1,3-oxazol-4-yl]hexyl henicosanoate)

3D-SDF for NP0243206 ((1r,3s,4r,5s)-3,4,5-trihydroxy-1-[2-(1,3-oxazol-5-ylmethyl)-1,3-oxazol-4-yl]hexyl henicosanoate)

PDB for NP0243206 ((1r,3s,4r,5s)-3,4,5-trihydroxy-1-[2-(1,3-oxazol-5-ylmethyl)-1,3-oxazol-4-yl]hexyl henicosanoate)

3D PDB for NP0243206 ((1r,3s,4r,5s)-3,4,5-trihydroxy-1-[2-(1,3-oxazol-5-ylmethyl)-1,3-oxazol-4-yl]hexyl henicosanoate)

SMILES for NP0243206 ((1r,3s,4r,5s)-3,4,5-trihydroxy-1-[2-(1,3-oxazol-5-ylmethyl)-1,3-oxazol-4-yl]hexyl henicosanoate)

INCHI for NP0243206 ((1r,3s,4r,5s)-3,4,5-trihydroxy-1-[2-(1,3-oxazol-5-ylmethyl)-1,3-oxazol-4-yl]hexyl henicosanoate)

Structure for NP0243206 ((1r,3s,4r,5s)-3,4,5-trihydroxy-1-[2-(1,3-oxazol-5-ylmethyl)-1,3-oxazol-4-yl]hexyl henicosanoate)

3D Structure for NP0243206 ((1r,3s,4r,5s)-3,4,5-trihydroxy-1-[2-(1,3-oxazol-5-ylmethyl)-1,3-oxazol-4-yl]hexyl henicosanoate)