NP-MRD: Showing NP-Card for Simonin II (NP0045499)

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Record Information

Version

1.0

Created at

2022-03-17 19:21:00 UTC

Updated at

2022-03-17 19:21:00 UTC

NP-MRD ID

NP0045499

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Simonin II

Description

Simonin II 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 II is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, simonin II has been detected, but not quantified in, potato and root vegetables. Simonin II is found in Ipomoea batatas. This could make simonin II a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061304572D          

 88 93  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
   17.8618    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5775   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1486    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061304572D          

 88 93  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
   17.8618    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8631   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.0065   -3.7125    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
   26.4354   -2.8875    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
   23.1986   -3.2287    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
   24.2920    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -1.6500    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
   18.5762    3.3000    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 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 13  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 34  4  1  0  0  0  0
 34 11  1  0  0  0  0
 35  5  1  0  0  0  0
 36  6  1  0  0  0  0
 37  7  1  0  0  0  0
 38  8  1  0  0  0  0
 39 29  1  0  0  0  0
 39 30  1  0  0  0  0
 40 33  1  0  0  0  0
 41 31  1  0  0  0  0
 42 32  1  0  0  0  0
 43 35  1  0  0  0  0
 44 40  1  0  0  0  0
 45 43  1  0  0  0  0
 46 44  1  0  0  0  0
 48 45  1  0  0  0  0
 49 47  1  0  0  0  0
 51 36  1  0  0  0  0
 51 47  1  0  0  0  0
 52 37  1  0  0  0  0
 52 50  1  0  0  0  0
 53 38  1  0  0  0  0
 54 46  1  0  0  0  0
 55 50  1  0  0  0  0
 56 53  1  0  0  0  0
 57 56  1  0  0  0  0
 58 34  1  0  0  0  0
 59 48  1  0  0  0  0
 60 49  1  0  0  0  0
 61 55  1  0  0  0  0
 62 54  1  0  0  0  0
 63 57  1  0  0  0  0
 64 33  1  0  0  0  0
 65 41  2  0  0  0  0
 66 42  2  0  0  0  0
 67 43  1  0  0  0  0
 68 44  1  0  0  0  0
 69 45  1  0  0  0  0
 70 46  1  0  0  0  0
 71 47  1  0  0  0  0
 72 48  1  0  0  0  0
 73 49  1  0  0  0  0
 74 50  1  0  0  0  0
 75 58  2  0  0  0  0
 76 35  1  0  0  0  0
 76 59  1  0  0  0  0
 77 36  1  0  0  0  0
 77 60  1  0  0  0  0
 78 37  1  0  0  0  0
 78 61  1  0  0  0  0
 79 38  1  0  0  0  0
 79 63  1  0  0  0  0
 80 39  1  0  0  0  0
 80 62  1  0  0  0  0
 81 40  1  0  0  0  0
 81 62  1  0  0  0  0
 82 41  1  0  0  0  0
 82 51  1  0  0  0  0
 83 42  1  0  0  0  0
 83 55  1  0  0  0  0
 84 57  1  0  0  0  0
 84 58  1  0  0  0  0
 85 52  1  0  0  0  0
 85 63  1  0  0  0  0
 86 53  1  0  0  0  0
 86 60  1  0  0  0  0
 87 54  1  0  0  0  0
 87 61  1  0  0  0  0
 88 56  1  0  0  0  0
 88 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045499

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C63H110O25/c1-9-12-14-15-16-17-20-23-27-31-41(65)82-51-36(6)77-60(49(73)47(51)71)86-53-38(8)79-63(57(84-58(75)34(4)11-3)56(53)88-59-48(72)45(69)43(67)35(5)76-59)85-52-37(7)78-61-55(50(52)74)83-42(66)32-28-24-21-18-19-22-26-30-39(29-25-13-10-2)80-62-54(87-61)46(70)44(68)40(33-64)81-62/h34-40,43-57,59-64,67-74H,9-33H2,1-8H3

> <INCHI_KEY>
ZEVJZHRJNZKVGI-UHFFFAOYSA-N

> <FORMULA>
C63H110O25

> <MOLECULAR_WEIGHT>
1267.5325

> <EXACT_MASS>
1266.73361907

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
138.63595968802085

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-2-methyl-6-({2-methyl-5-[(2-methylbutanoyl)oxy]-6-{[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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>
3.62

> <JCHEM_LOGP>
8.139792456666667

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.294963914765304

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.841871949750571

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826090014517

> <JCHEM_POLAR_SURFACE_AREA>
353.2700000000001

> <JCHEM_REFRACTIVITY>
309.2938999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-2-methyl-6-({2-methyl-5-[(2-methylbutanoyl)oxy]-6-{[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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      33.342  14.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      49.346   6.930   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      44.011  -5.390   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      34.676  13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      48.013   6.160   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      34.676  12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.674  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.007  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.341  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.675  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      41.344  13.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      40.010  13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.008  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      42.678  13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      38.677  13.090   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.342  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      44.011  13.090   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      36.009  11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.677  11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      34.676  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      44.011  11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.009  10.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.343  10.780   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.009  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      42.678  10.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.342   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      48.013   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      45.345  -4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      40.010  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      41.344   3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      42.678   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      37.343   9.240   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      34.676   4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      37.343  -4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      42.678   9.240   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      46.679  -5.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      36.009   3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      48.013  -4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      37.343   4.620   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      41.344  -5.390   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      48.013  -3.080   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      42.678  -4.620   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      42.678   6.160   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      40.010  -4.620   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      42.678   4.620   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      44.011  -0.770   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      37.343   6.160   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      41.344   6.930   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      45.345   0.000   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      45.345   1.540   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      46.679   3.850   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      46.679  -2.310   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      42.678  -3.080   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      40.010   6.160   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      36.009   6.930   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      44.011   2.310   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      32.008   4.620   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      37.343  -3.080   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      44.011   8.470   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      46.679  -6.930   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      36.009   2.310   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      49.346  -5.390   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      38.677   3.850   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      41.344  -6.930   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      49.346  -2.310   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      43.304  -6.027   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      44.011   6.930   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      45.345   4.620   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      45.345  -3.080   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      41.344  -2.310   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      40.010   4.620   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      42.678   1.540   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      36.009   8.470   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      34.676   6.160   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      38.677  -5.390   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      41.344   8.470   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      46.679   2.310   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      44.011   3.850   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      44.011  -2.310   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      38.677   6.930   0.000  0.00  0.00           O+0
HETATM   88  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   34                                                            
CONECT    5   35                                                            
CONECT    6   36                                                            
CONECT    7   37                                                            
CONECT    8   38                                                            
CONECT    9    1   12                                                       
CONECT   10    2   13                                                       
CONECT   11    3   34                                                       
CONECT   12    9   14                                                       
CONECT   13   10   25                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   20                                                       
CONECT   18   19   21                                                       
CONECT   19   18   22                                                       
CONECT   20   17   23                                                       
CONECT   21   18   24                                                       
CONECT   22   19   26                                                       
CONECT   23   20   27                                                       
CONECT   24   21   28                                                       
CONECT   25   13   29                                                       
CONECT   26   22   30                                                       
CONECT   27   23   31                                                       
CONECT   28   24   32                                                       
CONECT   29   25   39                                                       
CONECT   30   26   39                                                       
CONECT   31   27   41                                                       
CONECT   32   28   42                                                       
CONECT   33   40   64                                                       
CONECT   34    4   11   58                                                  
CONECT   35    5   43   76                                                  
CONECT   36    6   51   77                                                  
CONECT   37    7   52   78                                                  
CONECT   38    8   53   79                                                  
CONECT   39   29   30   80                                                  
CONECT   40   33   44   81                                                  
CONECT   41   31   65   82                                                  
CONECT   42   32   66   83                                                  
CONECT   43   35   45   67                                                  
CONECT   44   40   46   68                                                  
CONECT   45   43   48   69                                                  
CONECT   46   44   54   70                                                  
CONECT   47   49   51   71                                                  
CONECT   48   45   59   72                                                  
CONECT   49   47   60   73                                                  
CONECT   50   52   55   74                                                  
CONECT   51   36   47   82                                                  
CONECT   52   37   50   85                                                  
CONECT   53   38   56   86                                                  
CONECT   54   46   62   87                                                  
CONECT   55   50   61   83                                                  
CONECT   56   53   57   88                                                  
CONECT   57   56   63   84                                                  
CONECT   58   34   75   84                                                  
CONECT   59   48   76   88                                                  
CONECT   60   49   77   86                                                  
CONECT   61   55   78   87                                                  
CONECT   62   54   80   81                                                  
CONECT   63   57   79   85                                                  
CONECT   64   33                                                            
CONECT   65   41                                                            
CONECT   66   42                                                            
CONECT   67   43                                                            
CONECT   68   44                                                            
CONECT   69   45                                                            
CONECT   70   46                                                            
CONECT   71   47                                                            
CONECT   72   48                                                            
CONECT   73   49                                                            
CONECT   74   50                                                            
CONECT   75   58                                                            
CONECT   76   35   59                                                       
CONECT   77   36   60                                                       
CONECT   78   37   61                                                       
CONECT   79   38   63                                                       
CONECT   80   39   62                                                       
CONECT   81   40   62                                                       
CONECT   82   41   51                                                       
CONECT   83   42   55                                                       
CONECT   84   57   58                                                       
CONECT   85   52   63                                                       
CONECT   86   53   60                                                       
CONECT   87   54   61                                                       
CONECT   88   56   59                                                       
MASTER        0    0    0    0    0    0    0    0   88    0  186    0
END

View in JSmol

Synonyms

Value	Source
4,5-Dihydroxy-2-methyl-6-({2-methyl-5-[(2-methylbutanoyl)oxy]-6-{[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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

C₆₃H₁₁₀O₂₅

Average Mass

1267.5325 Da

Monoisotopic Mass

1266.73362 Da

IUPAC Name

4,5-dihydroxy-2-methyl-6-({2-methyl-5-[(2-methylbutanoyl)oxy]-6-{[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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

151310-51-9

SMILES

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

InChI Identifier

InChI=1S/C63H110O25/c1-9-12-14-15-16-17-20-23-27-31-41(65)82-51-36(6)77-60(49(73)47(51)71)86-53-38(8)79-63(57(84-58(75)34(4)11-3)56(53)88-59-48(72)45(69)43(67)35(5)76-59)85-52-37(7)78-61-55(50(52)74)83-42(66)32-28-24-21-18-19-22-26-30-39(29-25-13-10-2)80-62-54(87-61)46(70)44(68)40(33-64)81-62/h34-40,43-57,59-64,67-74H,9-33H2,1-8H3

InChI Key

ZEVJZHRJNZKVGI-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
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

Substituents

Oligosaccharide
Fatty acyl glycoside
Macrolide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Fatty acid ester
Oxane
Fatty acyl
Secondary alcohol
Lactone
Carboxylic acid ester
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Primary alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Aliphatic heteropolycyclic compound

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	3.62	ALOGPS
logP	8.14	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.84	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	353.27 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	309.29 m³·mol⁻¹	ChemAxon
Polarizability	138.64 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

HMDB0029975

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001262

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

85112472

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Simonin II (NP0045499)

MOL for NP0045499 (Simonin II)

3D MOL for NP0045499 (Simonin II)

3D SDF for NP0045499 (Simonin II)

3D-SDF for NP0045499 (Simonin II)

PDB for NP0045499 (Simonin II)

3D PDB for NP0045499 (Simonin II)

SMILES for NP0045499 (Simonin II)

INCHI for NP0045499 (Simonin II)

Structure for NP0045499 (Simonin II)

3D Structure for NP0045499 (Simonin II)