NP-MRD: Showing NP-Card for Simonin V (NP0045498)

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Record Information

Version

1.0

Created at

2022-03-17 19:20:59 UTC

Updated at

2022-03-17 19:20:59 UTC

NP-MRD ID

NP0045498

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Simonin V

Description

Simonin V 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 V is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, simonin V has been detected, but not quantified in, potato and root vegetables. This could make simonin V 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
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7197   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5762    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.4354    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7197    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061304562D          

 90 95  0  0  0  0            999 V2000
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   20.0052   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  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 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 16  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 14  1  0  0  0  0
 29 25  1  0  0  0  0
 30 24  1  0  0  0  0
 31 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 28  1  0  0  0  0
 34 29  1  0  0  0  0
 35 31  1  0  0  0  0
 36 32  1  0  0  0  0
 37 30  1  0  0  0  0
 38  4  1  0  0  0  0
 39  5  1  0  0  0  0
 40  6  1  0  0  0  0
 41  7  1  0  0  0  0
 42  8  1  0  0  0  0
 43 33  1  0  0  0  0
 43 34  1  0  0  0  0
 44 35  1  0  0  0  0
 45 36  1  0  0  0  0
 46 37  1  0  0  0  0
 47 38  1  0  0  0  0
 48 39  1  0  0  0  0
 49 47  1  0  0  0  0
 50 48  1  0  0  0  0
 52 49  1  0  0  0  0
 53 51  1  0  0  0  0
 55 40  1  0  0  0  0
 55 51  1  0  0  0  0
 56 41  1  0  0  0  0
 56 54  1  0  0  0  0
 57 42  1  0  0  0  0
 58 50  1  0  0  0  0
 59 54  1  0  0  0  0
 60 57  1  0  0  0  0
 61 60  1  0  0  0  0
 62 52  1  0  0  0  0
 63 53  1  0  0  0  0
 64 58  1  0  0  0  0
 65 59  1  0  0  0  0
 66 61  1  0  0  0  0
 67 44  2  0  0  0  0
 68 45  2  0  0  0  0
 69 46  2  0  0  0  0
 70 47  1  0  0  0  0
 71 48  1  0  0  0  0
 72 49  1  0  0  0  0
 73 50  1  0  0  0  0
 74 51  1  0  0  0  0
 75 52  1  0  0  0  0
 76 53  1  0  0  0  0
 77 54  1  0  0  0  0
 78 38  1  0  0  0  0
 78 62  1  0  0  0  0
 79 39  1  0  0  0  0
 79 64  1  0  0  0  0
 80 40  1  0  0  0  0
 80 63  1  0  0  0  0
 81 41  1  0  0  0  0
 81 65  1  0  0  0  0
 82 42  1  0  0  0  0
 82 66  1  0  0  0  0
 83 43  1  0  0  0  0
 83 64  1  0  0  0  0
 84 44  1  0  0  0  0
 84 55  1  0  0  0  0
 85 45  1  0  0  0  0
 85 59  1  0  0  0  0
 86 46  1  0  0  0  0
 86 61  1  0  0  0  0
 87 56  1  0  0  0  0
 87 66  1  0  0  0  0
 88 57  1  0  0  0  0
 88 63  1  0  0  0  0
 89 58  1  0  0  0  0
 89 65  1  0  0  0  0
 90 60  1  0  0  0  0
 90 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045498

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(O)C(O)C(C)OC5OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)C(OC(=O)CCCCCCC)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C66H116O24/c1-9-12-15-17-18-19-22-26-31-35-44(67)84-55-40(6)80-63(53(76)51(55)74)88-57-42(8)82-66(61(86-46(69)37-30-24-16-13-10-2)60(57)90-62-52(75)49(72)47(70)38(4)78-62)87-56-41(7)81-65-59(54(56)77)85-45(68)36-32-27-23-20-21-25-29-34-43(33-28-14-11-3)83-64-58(89-65)50(73)48(71)39(5)79-64/h38-43,47-66,70-77H,9-37H2,1-8H3

> <INCHI_KEY>
NQDAYVPCMIYPCA-UHFFFAOYSA-N

> <FORMULA>
C66H116O24

> <MOLECULAR_WEIGHT>
1293.6128

> <EXACT_MASS>
1292.78565464

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
144.40382700387215

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-2-methyl-6-{[2-methyl-5-(octanoyloxy)-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)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}oxan-3-yl dodecanoate

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
10.421990805

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.30246679625018

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.846847575410182

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826090014517

> <JCHEM_POLAR_SURFACE_AREA>
333.0400000000001

> <JCHEM_REFRACTIVITY>
321.57969999999983

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-2-methyl-6-{[2-methyl-5-(octanoyloxy)-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)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}oxan-3-yl dodecanoate

> <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      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      49.346  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.342  14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      49.346   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.342   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      38.677  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      41.344   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      41.344  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      50.680  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.676  13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      50.680   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.676  12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.674  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      49.346   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.007  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.341  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.675  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      41.344  13.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      40.010  13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      32.008  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.678  13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      49.346   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      38.677  13.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.342  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      44.011  13.090   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.009  11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      38.677  11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      48.013   6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.676  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      44.011  11.550   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      36.009  10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      37.343  10.780   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      36.009  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      42.678  10.780   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      48.013   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      49.346   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      34.676   4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      40.010  -3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      41.344   3.850   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      42.678   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      37.343   9.240   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      37.343  -4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      42.678   9.240   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      46.679   3.850   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      50.680   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      36.009   3.850   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      50.680   0.000   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      37.343   4.620   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      41.344  -5.390   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      49.346  -0.770   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      42.678  -4.620   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      42.678   6.160   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      40.010  -4.620   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      42.678   4.620   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      44.011  -0.770   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      37.343   6.160   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      41.344   6.930   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      45.345   0.000   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      45.345   1.540   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      48.013   0.000   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      42.678  -3.080   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      36.009   6.930   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      40.010   6.160   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      44.011   2.310   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      37.343  -3.080   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      44.011   8.470   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      45.345   4.620   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      52.014   2.310   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      36.009   2.310   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      52.014  -0.770   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      38.677   3.850   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      41.344  -6.930   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      49.346  -2.310   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      44.011  -5.390   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      44.011   6.930   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      48.013   1.540   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      34.676   6.160   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      41.344  -2.310   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      40.010   4.620   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      42.678   1.540   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      36.009   8.470   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      38.677  -5.390   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      41.344   8.470   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      46.679   2.310   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      44.011   3.850   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      44.011  -2.310   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      38.677   6.930   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      46.679  -0.770   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   38                                                            
CONECT    5   39                                                            
CONECT    6   40                                                            
CONECT    7   41                                                            
CONECT    8   42                                                            
CONECT    9    1   12                                                       
CONECT   10    2   13                                                       
CONECT   11    3   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   28                                                       
CONECT   15   12   17                                                       
CONECT   16   13   24                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   22                                                       
CONECT   20   21   23                                                       
CONECT   21   20   25                                                       
CONECT   22   19   26                                                       
CONECT   23   20   27                                                       
CONECT   24   16   30                                                       
CONECT   25   21   29                                                       
CONECT   26   22   31                                                       
CONECT   27   23   32                                                       
CONECT   28   14   33                                                       
CONECT   29   25   34                                                       
CONECT   30   24   37                                                       
CONECT   31   26   35                                                       
CONECT   32   27   36                                                       
CONECT   33   28   43                                                       
CONECT   34   29   43                                                       
CONECT   35   31   44                                                       
CONECT   36   32   45                                                       
CONECT   37   30   46                                                       
CONECT   38    4   47   78                                                  
CONECT   39    5   48   79                                                  
CONECT   40    6   55   80                                                  
CONECT   41    7   56   81                                                  
CONECT   42    8   57   82                                                  
CONECT   43   33   34   83                                                  
CONECT   44   35   67   84                                                  
CONECT   45   36   68   85                                                  
CONECT   46   37   69   86                                                  
CONECT   47   38   49   70                                                  
CONECT   48   39   50   71                                                  
CONECT   49   47   52   72                                                  
CONECT   50   48   58   73                                                  
CONECT   51   53   55   74                                                  
CONECT   52   49   62   75                                                  
CONECT   53   51   63   76                                                  
CONECT   54   56   59   77                                                  
CONECT   55   40   51   84                                                  
CONECT   56   41   54   87                                                  
CONECT   57   42   60   88                                                  
CONECT   58   50   64   89                                                  
CONECT   59   54   65   85                                                  
CONECT   60   57   61   90                                                  
CONECT   61   60   66   86                                                  
CONECT   62   52   78   90                                                  
CONECT   63   53   80   88                                                  
CONECT   64   58   79   83                                                  
CONECT   65   59   81   89                                                  
CONECT   66   61   82   87                                                  
CONECT   67   44                                                            
CONECT   68   45                                                            
CONECT   69   46                                                            
CONECT   70   47                                                            
CONECT   71   48                                                            
CONECT   72   49                                                            
CONECT   73   50                                                            
CONECT   74   51                                                            
CONECT   75   52                                                            
CONECT   76   53                                                            
CONECT   77   54                                                            
CONECT   78   38   62                                                       
CONECT   79   39   64                                                       
CONECT   80   40   63                                                       
CONECT   81   41   65                                                       
CONECT   82   42   66                                                       
CONECT   83   43   64                                                       
CONECT   84   44   55                                                       
CONECT   85   45   59                                                       
CONECT   86   46   61                                                       
CONECT   87   56   66                                                       
CONECT   88   57   63                                                       
CONECT   89   58   65                                                       
CONECT   90   60   62                                                       
MASTER        0    0    0    0    0    0    0    0   90    0  190    0
END

View in JSmol

Synonyms

Value	Source
4,5-Dihydroxy-2-methyl-6-{[2-methyl-5-(octanoyloxy)-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)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}oxan-3-yl dodecanoic acid	Generator

Chemical Formula

C₆₆H₁₁₆O₂₄

Average Mass

1293.6128 Da

Monoisotopic Mass

1292.78565 Da

IUPAC Name

4,5-dihydroxy-2-methyl-6-{[2-methyl-5-(octanoyloxy)-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)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}oxan-3-yl dodecanoate

Traditional Name

CAS Registry Number

151310-54-2

SMILES

CCCCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(O)C(O)C(C)OC5OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)C(OC(=O)CCCCCCC)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C66H116O24/c1-9-12-15-17-18-19-22-26-31-35-44(67)84-55-40(6)80-63(53(76)51(55)74)88-57-42(8)82-66(61(86-46(69)37-30-24-16-13-10-2)60(57)90-62-52(75)49(72)47(70)38(4)78-62)87-56-41(7)81-65-59(54(56)77)85-45(68)36-32-27-23-20-21-25-29-34-43(33-28-14-11-3)83-64-58(89-65)50(73)48(71)39(5)79-64/h38-43,47-66,70-77H,9-37H2,1-8H3

InChI Key

NQDAYVPCMIYPCA-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, 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
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

Aliphatic 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	4.74	ALOGPS
logP	10.42	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.85	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	333.04 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	321.58 m³·mol⁻¹	ChemAxon
Polarizability	144.4 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

HMDB0029974

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001261

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

131750938

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Simonin V (NP0045498)

MOL for NP0045498 (Simonin V)

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Structure for NP0045498 (Simonin V)

3D Structure for NP0045498 (Simonin V)