NP-MRD: Showing NP-Card for 13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-3-methoxy-2,12,22,24-tetramethyl-25-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one (NP0317121)

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Record Information

Version

2.0

Created at

2022-09-11 16:47:12 UTC

Updated at

2022-09-11 16:47:12 UTC

NP-MRD ID

NP0317121

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-3-methoxy-2,12,22,24-tetramethyl-25-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one

Description

13-(3,5-Dihydroxyhexan-2-yl)-5-hydroxy-3-methoxy-2,12,22,24-tetramethyl-25-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-14,32-dioxa-33-azabicyclo[28.2.1]Tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-3-methoxy-2,12,22,24-tetramethyl-25-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one is found in Sorangium cellulosum. Based on a literature review very few articles have been published on 13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-3-methoxy-2,12,22,24-tetramethyl-25-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-14,32-dioxa-33-azabicyclo[28.2.1]Tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112218472D          

 60 62  0  0  0  0            999 V2000
    6.6769    9.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9133    9.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8020    8.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090    8.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0215    7.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8420    7.6163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694    7.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4328    8.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9834    9.4873    0.0000 C   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
  7  5  1  4  0  0  0
  7  8  2  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 25  1  4  0  0  0
 27 28  2  0  0  0  0
 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
 31 30  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  4  0  0  0
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 38 39  1  0  0  0  0
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  3 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  END

     RDKit          3D

127129  0  0  0  0  0  0  0  0999 V2000
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    3.4402    3.3152   -1.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2276   -1.6050    0.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112218472D          

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M  END
> <DATABASE_ID>
NP0317121

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(O)C=CC=CC=CC(C)C(OC(=O)C=CC=CC=CC(C)=CC(C)C(OC2OC(C)C(O)C(O)C2O)C=CC=CC2=COC(=N2)C1C)C(C)C(O)CC(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C47H67NO12/c1-29-19-13-9-12-16-24-41(52)60-45(33(5)38(51)26-32(4)49)30(2)20-14-10-11-15-22-37(50)27-40(56-8)34(6)46-48-36(28-57-46)21-17-18-23-39(31(3)25-29)59-47-44(55)43(54)42(53)35(7)58-47/h9-25,28,30-35,37-40,42-45,47,49-51,53-55H,26-27H2,1-8H3

> <INCHI_KEY>
OTUVKXUFJAKVNU-UHFFFAOYSA-N

> <FORMULA>
C47H67NO12

> <MOLECULAR_WEIGHT>
838.048

> <EXACT_MASS>
837.466326601

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
92.76871177828134

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-3-methoxy-2,12,22,24-tetramethyl-25-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one

> <JCHEM_LOGP>
4.906917546666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.247591987736772

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.22136251434562

> <JCHEM_PKA_STRONGEST_BASIC>
0.11987315348053085

> <JCHEM_POLAR_SURFACE_AREA>
201.39999999999998

> <JCHEM_REFRACTIVITY>
239.39550000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-3-methoxy-2,12,22,24-tetramethyl-25-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      12.464  17.500   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.038  16.917   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.830  15.392   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.337  15.712   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.107  14.378   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.638  14.217   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      12.076  13.234   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.337   6.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.667   7.700   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.001  10.010   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.667  13.860   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.000  12.320   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.000   9.240   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.638  14.234   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       6.408  15.568   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0       8.002  13.860   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.302  17.710   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   59                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    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   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   24                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   15   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   50                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   48                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   40   49                                                  
CONECT   49   48                                                            
CONECT   50   38   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   58                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57   54                                                       
CONECT   59   57    3   60                                                  
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₆₇NO₁₂

Average Mass

838.0480 Da

Monoisotopic Mass

837.46633 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1CC(O)C=CC=CC=CC(C)C(OC(=O)C=CC=CC=CC(C)=CC(C)C(OC2OC(C)C(O)C(O)C2O)C=CC=CC2=COC(=N2)C1C)C(C)C(O)CC(C)O

InChI Identifier

InChI=1S/C47H67NO12/c1-29-19-13-9-12-16-24-41(52)60-45(33(5)38(51)26-32(4)49)30(2)20-14-10-11-15-22-37(50)27-40(56-8)34(6)46-48-36(28-57-46)21-17-18-23-39(31(3)25-29)59-47-44(55)43(54)42(53)35(7)58-47/h9-25,28,30-35,37-40,42-45,47,49-51,53-55H,26-27H2,1-8H3

InChI Key

OTUVKXUFJAKVNU-UHFFFAOYSA-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
Sorangium cellulosum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Monosaccharide
Oxane
Azole
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxazole
Carboxylic acid ester
Lactone
Secondary alcohol
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Organopnictogen compound
Organonitrogen compound
Organic nitrogen compound
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

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

85229513

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-3-methoxy-2,12,22,24-tetramethyl-25-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one (NP0317121)

MOL for NP0317121 (13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-3-methoxy-2,12,22,24-tetramethyl-25-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one)

3D MOL for NP0317121 (13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-3-methoxy-2,12,22,24-tetramethyl-25-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one)

3D SDF for NP0317121 (13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-3-methoxy-2,12,22,24-tetramethyl-25-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one)

3D-SDF for NP0317121 (13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-3-methoxy-2,12,22,24-tetramethyl-25-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one)

PDB for NP0317121 (13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-3-methoxy-2,12,22,24-tetramethyl-25-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one)

3D PDB for NP0317121 (13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-3-methoxy-2,12,22,24-tetramethyl-25-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one)

SMILES for NP0317121 (13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-3-methoxy-2,12,22,24-tetramethyl-25-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one)

INCHI for NP0317121 (13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-3-methoxy-2,12,22,24-tetramethyl-25-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one)

Structure for NP0317121 (13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-3-methoxy-2,12,22,24-tetramethyl-25-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one)

3D Structure for NP0317121 (13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-3-methoxy-2,12,22,24-tetramethyl-25-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one)