NP-MRD: Showing NP-Card for Simonin I (NP0045497)

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Record Information

Version

1.0

Created at

2022-03-17 19:20:58 UTC

Updated at

2022-03-17 19:20:58 UTC

NP-MRD ID

NP0045497

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Simonin I

Description

Simonin I belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Simonin I is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, simonin I has been detected, but not quantified in, potato and root vegetables. Simonin I is found in Ipomoea batatas. This could make simonin I a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061304562D          

 90 95  0  0  0  0            999 V2000
    3.5724   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447    3.3000    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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  8  1  1  0  0  0  0
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M  END


  Mrv0541 05061304562D          

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    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 22  1  0  0  0  0
 28 13  1  0  0  0  0
 29 27  2  0  0  0  0
 30 27  1  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33 25  1  0  0  0  0
 34 26  1  0  0  0  0
 35 29  1  0  0  0  0
 36 30  2  0  0  0  0
 37 28  1  0  0  0  0
 38 31  1  0  0  0  0
 39 32  1  0  0  0  0
 40 33  1  0  0  0  0
 41 34  1  0  0  0  0
 43 42  2  0  0  0  0
 44  4  1  0  0  0  0
 45  5  1  0  0  0  0
 46  6  1  0  0  0  0
 47  7  1  0  0  0  0
 48 35  2  0  0  0  0
 48 36  1  0  0  0  0
 48 42  1  0  0  0  0
 49 37  1  0  0  0  0
 49 38  1  0  0  0  0
 50 39  1  0  0  0  0
 51 40  1  0  0  0  0
 52 41  1  0  0  0  0
 53 43  1  0  0  0  0
 54 44  1  0  0  0  0
 55 54  1  0  0  0  0
 59 45  1  0  0  0  0
 59 56  1  0  0  0  0
 60 46  1  0  0  0  0
 60 57  1  0  0  0  0
 61 47  1  0  0  0  0
 61 58  1  0  0  0  0
 62 55  1  0  0  0  0
 63 56  1  0  0  0  0
 64 57  1  0  0  0  0
 65 58  1  0  0  0  0
 66 62  1  0  0  0  0
 67 63  1  0  0  0  0
 68 64  1  0  0  0  0
 69 65  1  0  0  0  0
 70 50  2  0  0  0  0
 71 51  2  0  0  0  0
 72 52  2  0  0  0  0
 73 53  2  0  0  0  0
 74 54  1  0  0  0  0
 75 55  1  0  0  0  0
 76 56  1  0  0  0  0
 77 57  1  0  0  0  0
 78 58  1  0  0  0  0
 79 44  1  0  0  0  0
 79 66  1  0  0  0  0
 80 45  1  0  0  0  0
 80 67  1  0  0  0  0
 81 46  1  0  0  0  0
 81 68  1  0  0  0  0
 82 47  1  0  0  0  0
 82 69  1  0  0  0  0
 83 49  1  0  0  0  0
 83 66  1  0  0  0  0
 84 50  1  0  0  0  0
 84 59  1  0  0  0  0
 85 51  1  0  0  0  0
 85 64  1  0  0  0  0
 86 52  1  0  0  0  0
 86 65  1  0  0  0  0
 87 53  1  0  0  0  0
 87 63  1  0  0  0  0
 88 60  1  0  0  0  0
 88 67  1  0  0  0  0
 89 61  1  0  0  0  0
 89 68  1  0  0  0  0
 90 62  1  0  0  0  0
 90 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045497

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(O)C(O)C(C)OC5OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)C(OC(=O)CCCCCCCCC)C2O)C(OC(=O)\C=C\C2=CC=CC=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C69H112O21/c1-8-11-14-16-19-24-32-39-50(70)84-59-45(5)80-67(63(56(59)76)87-53(73)43-42-48-35-29-27-30-36-48)88-60-46(6)81-68(64(57(60)77)85-51(71)40-33-25-20-17-15-12-9-2)89-61-47(7)82-69-65(58(61)78)86-52(72)41-34-26-22-18-21-23-31-38-49(37-28-13-10-3)83-66-62(90-69)55(75)54(74)44(4)79-66/h27,29-30,35-36,42-47,49,54-69,74-78H,8-26,28,31-34,37-41H2,1-7H3/b43-42+

> <INCHI_KEY>
GILTWNXLGZGVNZ-HBSCQBRPSA-N

> <FORMULA>
C69H112O21

> <MOLECULAR_WEIGHT>
1277.615

> <EXACT_MASS>
1276.769610646

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
144.5227672129238

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[5-(decanoyloxy)-4-hydroxy-2-methyl-6-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)oxan-3-yl]oxy}-4-hydroxy-2-methyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-3-yl decanoate

> <ALOGPS_LOGP>
6.31

> <JCHEM_LOGP>
14.179807202

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.707725143169394

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.280426100621112

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612479405917793

> <JCHEM_POLAR_SURFACE_AREA>
280.18999999999994

> <JCHEM_REFRACTIVITY>
330.27779999999984

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[5-(decanoyloxy)-4-hydroxy-2-methyl-6-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)oxan-3-yl]oxy}-4-hydroxy-2-methyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-3-yl decanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668  26.950   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  25.410   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  24.640   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  23.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  22.330   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  20.790   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.339   6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.671  13.090   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      14.671  11.550   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      10.669  15.400   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      14.671   8.470   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      16.004  13.860   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      10.669  10.780   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      12.003  11.550   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      13.337  15.400   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      16.004  10.780   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      13.337   9.240   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   44                                                            
CONECT    5   45                                                            
CONECT    6   46                                                            
CONECT    7   47                                                            
CONECT    8    1   11                                                       
CONECT    9    2   12                                                       
CONECT   10    3   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   28                                                       
CONECT   14   11   16                                                       
CONECT   15   12   17                                                       
CONECT   16   14   19                                                       
CONECT   17   15   20                                                       
CONECT   18   21   22                                                       
CONECT   19   16   24                                                       
CONECT   20   17   25                                                       
CONECT   21   18   23                                                       
CONECT   22   18   26                                                       
CONECT   23   21   31                                                       
CONECT   24   19   32                                                       
CONECT   25   20   33                                                       
CONECT   26   22   34                                                       
CONECT   27   29   30                                                       
CONECT   28   13   37                                                       
CONECT   29   27   35                                                       
CONECT   30   27   36                                                       
CONECT   31   23   38                                                       
CONECT   32   24   39                                                       
CONECT   33   25   40                                                       
CONECT   34   26   41                                                       
CONECT   35   29   48                                                       
CONECT   36   30   48                                                       
CONECT   37   28   49                                                       
CONECT   38   31   49                                                       
CONECT   39   32   50                                                       
CONECT   40   33   51                                                       
CONECT   41   34   52                                                       
CONECT   42   43   48                                                       
CONECT   43   42   53                                                       
CONECT   44    4   54   79                                                  
CONECT   45    5   59   80                                                  
CONECT   46    6   60   81                                                  
CONECT   47    7   61   82                                                  
CONECT   48   35   36   42                                                  
CONECT   49   37   38   83                                                  
CONECT   50   39   70   84                                                  
CONECT   51   40   71   85                                                  
CONECT   52   41   72   86                                                  
CONECT   53   43   73   87                                                  
CONECT   54   44   55   74                                                  
CONECT   55   54   62   75                                                  
CONECT   56   59   63   76                                                  
CONECT   57   60   64   77                                                  
CONECT   58   61   65   78                                                  
CONECT   59   45   56   84                                                  
CONECT   60   46   57   88                                                  
CONECT   61   47   58   89                                                  
CONECT   62   55   66   90                                                  
CONECT   63   56   67   87                                                  
CONECT   64   57   68   85                                                  
CONECT   65   58   69   86                                                  
CONECT   66   62   79   83                                                  
CONECT   67   63   80   88                                                  
CONECT   68   64   81   89                                                  
CONECT   69   65   82   90                                                  
CONECT   70   50                                                            
CONECT   71   51                                                            
CONECT   72   52                                                            
CONECT   73   53                                                            
CONECT   74   54                                                            
CONECT   75   55                                                            
CONECT   76   56                                                            
CONECT   77   57                                                            
CONECT   78   58                                                            
CONECT   79   44   66                                                       
CONECT   80   45   67                                                       
CONECT   81   46   68                                                       
CONECT   82   47   69                                                       
CONECT   83   49   66                                                       
CONECT   84   50   59                                                       
CONECT   85   51   64                                                       
CONECT   86   52   65                                                       
CONECT   87   53   63                                                       
CONECT   88   60   67                                                       
CONECT   89   61   68                                                       
CONECT   90   62   69                                                       
MASTER        0    0    0    0    0    0    0    0   90    0  190    0
END

View in JSmol

Synonyms

Value	Source
6-{[5-(decanoyloxy)-4-hydroxy-2-methyl-6-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)oxan-3-yl]oxy}-4-hydroxy-2-methyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-3-yl decanoic acid	Generator

Chemical Formula

C₆₉H₁₁₂O₂₁

Average Mass

1277.6150 Da

Monoisotopic Mass

1276.76961 Da

IUPAC Name

6-{[5-(decanoyloxy)-4-hydroxy-2-methyl-6-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)oxan-3-yl]oxy}-4-hydroxy-2-methyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-3-yl decanoate

Traditional Name

CAS Registry Number

151310-50-8

SMILES

CCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(O)C(O)C(C)OC5OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)C(OC(=O)CCCCCCCCC)C2O)C(OC(=O)\C=C\C2=CC=CC=C2)C1O

InChI Identifier

InChI=1S/C69H112O21/c1-8-11-14-16-19-24-32-39-50(70)84-59-45(5)80-67(63(56(59)76)87-53(73)43-42-48-35-29-27-30-36-48)88-60-46(6)81-68(64(57(60)77)85-51(71)40-33-25-20-17-15-12-9-2)89-61-47(7)82-69-65(58(61)78)86-52(72)41-34-26-22-18-21-23-31-38-49(37-28-13-10-3)83-66-62(90-69)55(75)54(74)44(4)79-66/h27,29-30,35-36,42-47,49,54-69,74-78H,8-26,28,31-34,37-41H2,1-7H3/b43-42+

InChI Key

GILTWNXLGZGVNZ-HBSCQBRPSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Ipomoea batatas	LOTUS Database	35616633
Solanum tuberosum	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Not Available

Substituents

Not Available

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	6.31	ALOGPS
logP	14.18	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	12.28	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	280.19 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	330.28 m³·mol⁻¹	ChemAxon
Polarizability	144.52 Å³	ChemAxon
Number of Rings	6	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

HMDB0029973

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001260

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

131750937

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Simonin I (NP0045497)

MOL for NP0045497 (Simonin I)

3D MOL for NP0045497 (Simonin I)

3D SDF for NP0045497 (Simonin I)

3D-SDF for NP0045497 (Simonin I)

PDB for NP0045497 (Simonin I)

3D PDB for NP0045497 (Simonin I)

SMILES for NP0045497 (Simonin I)

INCHI for NP0045497 (Simonin I)

Structure for NP0045497 (Simonin I)

3D Structure for NP0045497 (Simonin I)