NP-MRD: Showing NP-Card for (3r,4z,6e,8e)-3-hydroxy-n-[(2e,4e,6r,7r,9s)-6-hydroxy-9-[(4s,7r,8s)-8-hydroxy-5,7-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienimidic acid (NP0152604)

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Record Information

Version

2.0

Created at

2022-09-02 09:07:13 UTC

Updated at

2022-09-02 09:07:13 UTC

NP-MRD ID

NP0152604

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,4z,6e,8e)-3-hydroxy-n-[(2e,4e,6r,7r,9s)-6-hydroxy-9-[(4s,7r,8s)-8-hydroxy-5,7-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienimidic acid

Description

Oxazolomycin C belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. (3r,4z,6e,8e)-3-hydroxy-n-[(2e,4e,6r,7r,9s)-6-hydroxy-9-[(4s,7r,8s)-8-hydroxy-5,7-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienimidic acid was first documented in 2021 (PMID: 33999453). Based on a literature review very few articles have been published on Oxazolomycin C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022211072D          

 47 49  0  0  1  0            999 V2000
    2.9516    1.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    1.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7766    0.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    1.2396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7766    1.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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 19 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  1
 21 74  1  0
 23 75  1  0
 23 76  1  0
 23 77  1  0
 24 78  1  0
 25 79  1  0
 26 80  1  0
 27 81  1  0
 28 82  1  0
 29 83  1  0
 29 84  1  0
 31 85  1  0
 33 86  1  0
 36 87  1  0
 37 88  1  6
 38 89  1  0
 38 90  1  0
 38 91  1  0
 42 92  1  0
 42 93  1  0
 42 94  1  0
 44 95  1  0
 44 96  1  0
M  END


  Mrv1652309022211072D          

 47 49  0  0  1  0            999 V2000
    2.9516    1.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    1.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9516    0.5251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7766    0.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    1.2396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7766    1.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0141    1.2396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4266    1.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266    0.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0141   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0141   -1.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -2.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0141   -3.0473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891   -3.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766   -2.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766   -3.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911   -4.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621   -3.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641   -4.4762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7766   -5.1907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391   -4.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266   -3.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266   -5.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391   -5.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266   -6.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391   -7.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266   -8.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391   -8.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266   -9.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622  -10.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491  -10.7832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346  -10.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061   -9.5637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391   -0.1894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8717    0.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -0.5249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0073   -0.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065   -1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196   -1.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996   -1.5170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640   -2.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871   -0.8025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3459   -1.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267   -0.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679   -0.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541    0.6591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 30 34  1  0  0  0  0
 35  3  1  6  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 35 43  1  0  0  0  0
 43 44  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0152604

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H](C[C@@H](C)[C@@H](O)\C=C\C=C\CN=C(O)C(C)(C)[C@H](O)C(\C)=C/C=C/C=C/CC1=CN=CO1)[C@]1(O)[C@@H](C)C(=O)N(C)[C@@]11COC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H49N3O9/c1-23(15-11-8-9-12-16-26-20-36-22-47-26)29(40)33(4,5)31(42)37-18-14-10-13-17-27(39)24(2)19-28(45-7)35(44)25(3)30(41)38(6)34(35)21-46-32(34)43/h8-15,17,20,22,24-25,27-29,39-40,44H,16,18-19,21H2,1-7H3,(H,37,42)/b11-8+,12-9+,14-10+,17-13+,23-15-/t24-,25+,27+,28+,29-,34-,35-/m1/s1

> <INCHI_KEY>
ZZNSFVQRQDZGGX-KTWPENPWSA-N

> <FORMULA>
C35H49N3O9

> <MOLECULAR_WEIGHT>
655.789

> <EXACT_MASS>
655.34688017

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
70.86432849194202

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4Z,6E,8E)-3-hydroxy-N-[(2E,4E,6R,7R,9S)-6-hydroxy-9-[(4S,7R,8S)-8-hydroxy-5,7-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienimidic acid

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
1.7847002282300326

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.3932896999254

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.657406439660595

> <JCHEM_PKA_STRONGEST_BASIC>
5.792021253410076

> <JCHEM_POLAR_SURFACE_AREA>
175.14999999999998

> <JCHEM_REFRACTIVITY>
180.97080000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4Z,6E,8E)-3-hydroxy-N-[(2E,4E,6R,7R,9S)-6-hydroxy-9-[(4S,7R,8S)-8-hydroxy-5,7-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       5.510   3.648   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.740   2.314   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.510   0.980   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.050   0.980   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.820   2.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.050   3.648   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.360   2.314   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.130   3.648   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.130   0.980   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.360  -0.354   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.130  -1.687   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.360  -3.021   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.130  -4.355   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       9.360  -5.688   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       7.820  -5.688   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.050  -4.355   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.050  -7.022   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.383  -7.792   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.716  -6.252   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.280  -8.356   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.050  -9.689   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.740  -8.356   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.970  -7.022   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.970  -9.689   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.740 -11.023   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.970 -12.357   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.740 -13.690   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.970 -15.024   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.740 -16.358   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.970 -17.691   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.596 -19.098   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       3.452 -20.129   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       2.118 -19.359   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.438 -17.852   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.740  -0.354   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.494   0.552   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.147  -0.980   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.480  -0.210   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.986  -2.511   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.130  -3.542   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0       4.479  -2.832   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       3.853  -4.239   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.709  -1.498   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.512  -2.467   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.543  -1.270   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.740  -0.301   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.901   1.230   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   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   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   30                                                       
CONECT   35    3   36   37   43                                             
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   35   44   46                                             
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   43   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₉N₃O₉

Average Mass

655.7890 Da

Monoisotopic Mass

655.34688 Da

IUPAC Name

(3R,4Z,6E,8E)-3-hydroxy-N-[(2E,4E,6R,7R,9S)-6-hydroxy-9-[(4S,7R,8S)-8-hydroxy-5,7-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H](C[C@@H](C)[C@@H](O)\C=C\C=C\CN=C(O)C(C)(C)[C@H](O)C(\C)=C/C=C/C=C/CC1=CN=CO1)[C@]1(O)[C@@H](C)C(=O)N(C)[C@@]11COC1=O

InChI Identifier

InChI=1S/C35H49N3O9/c1-23(15-11-8-9-12-16-26-20-36-22-47-26)29(40)33(4,5)31(42)37-18-14-10-13-17-27(39)24(2)19-28(45-7)35(44)25(3)30(41)38(6)34(35)21-46-32(34)43/h8-15,17,20,22,24-25,27-29,39-40,44H,16,18-19,21H2,1-7H3,(H,37,42)/b11-8+,12-9+,14-10+,17-13+,23-15-/t24-,25+,27+,28+,29-,34-,35-/m1/s1

InChI Key

ZZNSFVQRQDZGGX-KTWPENPWSA-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 alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Oxoproline
Fatty amide
N-acyl-amine
Fatty acyl
N-alkylpyrrolidine
Pyrrolidone
2-pyrrolidone
Azole
Beta_propiolactone
Heteroaromatic compound
Oxazole
Tertiary carboxylic acid amide
Tertiary alcohol
Pyrrolidine
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Oxetane
Secondary carboxylic acid amide
Secondary alcohol
Oxacycle
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.52	ALOGPS
logP	1.78	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.66	ChemAxon
pKa (Strongest Basic)	5.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	175.15 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	180.97 m³·mol⁻¹	ChemAxon
Polarizability	70.86 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

101943693

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Song Y, Kim JH, Kim YC, Kim S: Asymmetric Total Synthesis of Oxazolomycins B and C. Chemistry. 2021 Jul 21;27(41):10731-10736. doi: 10.1002/chem.202101341. Epub 2021 Jun 4. [PubMed:33999453 ]
LOTUS database [Link]

Showing NP-Card for (3r,4z,6e,8e)-3-hydroxy-n-[(2e,4e,6r,7r,9s)-6-hydroxy-9-[(4s,7r,8s)-8-hydroxy-5,7-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienimidic acid (NP0152604)

MOL for NP0152604 ((3r,4z,6e,8e)-3-hydroxy-n-[(2e,4e,6r,7r,9s)-6-hydroxy-9-[(4s,7r,8s)-8-hydroxy-5,7-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienimidic acid)

3D MOL for NP0152604 ((3r,4z,6e,8e)-3-hydroxy-n-[(2e,4e,6r,7r,9s)-6-hydroxy-9-[(4s,7r,8s)-8-hydroxy-5,7-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienimidic acid)

3D SDF for NP0152604 ((3r,4z,6e,8e)-3-hydroxy-n-[(2e,4e,6r,7r,9s)-6-hydroxy-9-[(4s,7r,8s)-8-hydroxy-5,7-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienimidic acid)

3D-SDF for NP0152604 ((3r,4z,6e,8e)-3-hydroxy-n-[(2e,4e,6r,7r,9s)-6-hydroxy-9-[(4s,7r,8s)-8-hydroxy-5,7-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienimidic acid)

PDB for NP0152604 ((3r,4z,6e,8e)-3-hydroxy-n-[(2e,4e,6r,7r,9s)-6-hydroxy-9-[(4s,7r,8s)-8-hydroxy-5,7-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienimidic acid)

3D PDB for NP0152604 ((3r,4z,6e,8e)-3-hydroxy-n-[(2e,4e,6r,7r,9s)-6-hydroxy-9-[(4s,7r,8s)-8-hydroxy-5,7-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienimidic acid)

SMILES for NP0152604 ((3r,4z,6e,8e)-3-hydroxy-n-[(2e,4e,6r,7r,9s)-6-hydroxy-9-[(4s,7r,8s)-8-hydroxy-5,7-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienimidic acid)

INCHI for NP0152604 ((3r,4z,6e,8e)-3-hydroxy-n-[(2e,4e,6r,7r,9s)-6-hydroxy-9-[(4s,7r,8s)-8-hydroxy-5,7-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienimidic acid)

Structure for NP0152604 ((3r,4z,6e,8e)-3-hydroxy-n-[(2e,4e,6r,7r,9s)-6-hydroxy-9-[(4s,7r,8s)-8-hydroxy-5,7-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienimidic acid)

3D Structure for NP0152604 ((3r,4z,6e,8e)-3-hydroxy-n-[(2e,4e,6r,7r,9s)-6-hydroxy-9-[(4s,7r,8s)-8-hydroxy-5,7-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienimidic acid)