NP-MRD: Showing NP-Card for 11-({3-[(3-{[5-({3,4-dihydroxy-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyl-3-[(2-methylbutanoyl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)hexadecanoic acid (NP0142682)

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Record Information

Version

2.0

Created at

2022-09-01 21:16:29 UTC

Updated at

2022-09-01 21:16:29 UTC

NP-MRD ID

NP0142682

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-({3-[(3-{[5-({3,4-dihydroxy-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyl-3-[(2-methylbutanoyl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)hexadecanoic acid

Description

11-({3-[(3-{[5-({3,4-Dihydroxy-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyl-3-[(2-methylbutanoyl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)hexadecanoic acid 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. 11-({3-[(3-{[5-({3,4-dihydroxy-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyl-3-[(2-methylbutanoyl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)hexadecanoic acid is found in Ipomoea tyrianthina. Based on a literature review very few articles have been published on 11-({3-[(3-{[5-({3,4-dihydroxy-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyl-3-[(2-methylbutanoyl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)hexadecanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309012223162D          

 72 75  0  0  0  0            999 V2000
   -9.2881   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -5.7750    0.0000 O   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   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 O   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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    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -3.7125    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
   -4.2868   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 30 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
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 24 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 23 49  1  0  0  0  0
 49 50  1  0  0  0  0
 21 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
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 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 20 57  1  0  0  0  0
 57 58  1  0  0  0  0
 18 59  1  0  0  0  0
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 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
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 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 59 67  1  0  0  0  0
 14 67  1  0  0  0  0
 67 68  1  0  0  0  0
 12 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
  8 71  1  0  0  0  0
 71 72  1  0  0  0  0
M  END

     RDKit          3D

158161  0  0  0  0  0  0  0  0999 V2000
  -12.6023   -2.0053   -1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8502   -0.7456   -1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3878    0.4037   -0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8077    0.4585   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5768    1.6010   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0802    2.6867   -0.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2243    1.1902   -1.0915 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.1561   -4.0391    0.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -3.3778   -2.1482 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.4327   -2.2049   -3.0303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0448   -2.4639   -4.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1745   -3.1567    3.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4308   -0.3961    2.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309012223162D          

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  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 24 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 23 49  1  0  0  0  0
 49 50  1  0  0  0  0
 21 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 52 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 20 57  1  0  0  0  0
 57 58  1  0  0  0  0
 18 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 59 67  1  0  0  0  0
 14 67  1  0  0  0  0
 67 68  1  0  0  0  0
 12 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
  8 71  1  0  0  0  0
 71 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0142682

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(CCCCCCCCCC(O)=O)OC1OC(C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(OC2OC(C)C(OC(=O)C(C)=CC)C(O)C2O)C(O)C1OC(=O)C(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C50H86O22/c1-9-12-18-21-30(22-19-16-14-13-15-17-20-23-32(52)53)66-48-42(35(56)33(54)27(6)63-48)72-50-43(36(57)34(55)31(24-51)67-50)71-49-44(69-46(62)26(5)11-3)39(60)41(29(8)65-49)70-47-38(59)37(58)40(28(7)64-47)68-45(61)25(4)10-2/h10,26-31,33-44,47-51,54-60H,9,11-24H2,1-8H3,(H,52,53)

> <INCHI_KEY>
JOEODRFAFPATFF-UHFFFAOYSA-N

> <FORMULA>
C50H86O22

> <MOLECULAR_WEIGHT>
1039.216

> <EXACT_MASS>
1038.561074409

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
158

> <JCHEM_AVERAGE_POLARIZABILITY>
111.78067999708173

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-({3-[(3-{[5-({3,4-dihydroxy-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyl-3-[(2-methylbutanoyl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)hexadecanoic acid

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
5.269405003333333

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.991276156442169

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019615552568

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6124794041948425

> <JCHEM_POLAR_SURFACE_AREA>
325.58000000000004

> <JCHEM_REFRACTIVITY>
250.55890000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-({3-[(3-{[5-({3,4-dihydroxy-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyl-3-[(2-methylbutanoyl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)hexadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-SEP-22         0                                  
HETATM    1  C   UNK     0     -17.338  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.004 -10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -17.338 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.670 -11.550   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -14.670 -13.090   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0     -13.337 -10.780   0.000  0.00  0.00           O+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  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.001 -13.090   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.667 -10.780   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.000  -6.160   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      14.670  -3.850   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      13.337  -6.160   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.667 -10.780   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.667 -15.400   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       0.000 -15.400   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -8.002 -10.780   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0     -10.669 -13.860   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  C   UNK     0     -12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0     -13.337 -13.860   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   71                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   69                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   67                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   59                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   57                                                  
CONECT   21   20   22   51                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   49                                                  
CONECT   24   23   25   44                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   26   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   24   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   23   50                                                  
CONECT   50   49                                                            
CONECT   51   21   52                                                       
CONECT   52   51   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   52   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   20   58                                                  
CONECT   58   57                                                            
CONECT   59   18   60   67                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65                                                            
CONECT   67   59   14   68                                                  
CONECT   68   67                                                            
CONECT   69   12   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69    8   72                                                  
CONECT   72   71                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  150    0
END

View in JSmol

Synonyms

Value	Source
11-({3-[(3-{[5-({3,4-dihydroxy-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyl-3-[(2-methylbutanoyl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)hexadecanoate	Generator

Chemical Formula

C₅₀H₈₆O₂₂

Average Mass

1039.2160 Da

Monoisotopic Mass

1038.56107 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCC(CCCCCCCCCC(O)=O)OC1OC(C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(OC2OC(C)C(OC(=O)C(C)=CC)C(O)C2O)C(O)C1OC(=O)C(C)CC

InChI Identifier

InChI=1S/C50H86O22/c1-9-12-18-21-30(22-19-16-14-13-15-17-20-23-32(52)53)66-48-42(35(56)33(54)27(6)63-48)72-50-43(36(57)34(55)31(24-51)67-50)71-49-44(69-46(62)26(5)11-3)39(60)41(29(8)65-49)70-47-38(59)37(58)40(28(7)64-47)68-45(61)25(4)10-2/h10,26-31,33-44,47-51,54-60H,9,11-24H2,1-8H3,(H,52,53)

InChI Key

JOEODRFAFPATFF-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
Ipomoea tyrianthina	LOTUS Database	35616633

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
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	2.31	ALOGPS
logP	5.27	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	325.58 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	250.56 m³·mol⁻¹	ChemAxon
Polarizability	111.78 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74392114

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11-({3-[(3-{[5-({3,4-dihydroxy-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyl-3-[(2-methylbutanoyl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)hexadecanoic acid (NP0142682)

MOL for NP0142682 (11-({3-[(3-{[5-({3,4-dihydroxy-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyl-3-[(2-methylbutanoyl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)hexadecanoic acid)

3D MOL for NP0142682 (11-({3-[(3-{[5-({3,4-dihydroxy-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyl-3-[(2-methylbutanoyl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)hexadecanoic acid)

3D SDF for NP0142682 (11-({3-[(3-{[5-({3,4-dihydroxy-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyl-3-[(2-methylbutanoyl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)hexadecanoic acid)

3D-SDF for NP0142682 (11-({3-[(3-{[5-({3,4-dihydroxy-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyl-3-[(2-methylbutanoyl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)hexadecanoic acid)

PDB for NP0142682 (11-({3-[(3-{[5-({3,4-dihydroxy-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyl-3-[(2-methylbutanoyl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)hexadecanoic acid)

3D PDB for NP0142682 (11-({3-[(3-{[5-({3,4-dihydroxy-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyl-3-[(2-methylbutanoyl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)hexadecanoic acid)

SMILES for NP0142682 (11-({3-[(3-{[5-({3,4-dihydroxy-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyl-3-[(2-methylbutanoyl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)hexadecanoic acid)

INCHI for NP0142682 (11-({3-[(3-{[5-({3,4-dihydroxy-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyl-3-[(2-methylbutanoyl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)hexadecanoic acid)

Structure for NP0142682 (11-({3-[(3-{[5-({3,4-dihydroxy-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyl-3-[(2-methylbutanoyl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)hexadecanoic acid)

3D Structure for NP0142682 (11-({3-[(3-{[5-({3,4-dihydroxy-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyl-3-[(2-methylbutanoyl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)hexadecanoic acid)