NP-MRD: Showing NP-Card for Batataoside III (NP0085239)

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Record Information

Version

1.0

Created at

2022-04-29 05:49:08 UTC

Updated at

2022-04-29 05:49:08 UTC

NP-MRD ID

NP0085239

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Batataoside III

Description

(2S,3S,4S,5R,6S)-5-hydroxy-2-methyl-6-{[(2S,3S,4R,5R,6S)-2-methyl-5-{[(2S)-2-methylbutanoyl]oxy}-6-{[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-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-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-3-yl (2S)-2-methylbutanoate 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. Batataoside III is found in Ipomoea batatas . Based on a literature review very few articles have been published on (2S,3S,4S,5R,6S)-5-hydroxy-2-methyl-6-{[(2S,3S,4R,5R,6S)-2-methyl-5-{[(2S)-2-methylbutanoyl]oxy}-6-{[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-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-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-3-yl (2S)-2-methylbutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207492D          

 94100  0  0  1  0            999 V2000
    7.8985   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7426   -0.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1458    0.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7694    0.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5490    0.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7049   -0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4845   -0.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6404   -1.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0167   -1.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2372   -1.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6135   -2.1752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7694   -2.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5490   -3.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7049   -4.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4845   -4.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6404   -5.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8340   -1.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6244    1.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6889    2.1455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330    2.9556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1567    3.4957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9362    3.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5599    3.7658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3394    3.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    4.5759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0276    5.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6244    8.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    9.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921    9.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    9.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0276    8.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    5.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0008    4.3058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2212    4.5759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653    1.6054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2857    1.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1298    2.6856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7535    3.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976    4.0358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7846    4.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180    4.3058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6621    5.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944    3.7658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4148    4.0358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7266    2.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212    0.7953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5976    0.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180    0.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944   -0.0149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3503   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148    0.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621    1.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921   -1.3651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4685   -1.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717   -1.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9631    0.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
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 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 19 28  1  0  0  0  0
 21 29  1  6  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
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 36 90  1  0  0  0  0
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 90 92  1  0  0  0  0
 31 92  1  0  0  0  0
 33 93  1  6  0  0  0
 33 94  1  0  0  0  0
  2 94  1  0  0  0  0
M  END

     RDKit          3D

192198  0  0  0  0  0  0  0  0999 V2000
   -1.5119   -7.4148    4.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   -6.2446    5.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292207492D          

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M  END
> <DATABASE_ID>
NP0085239

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12O[C@H](C)[C@H](O)[C@H](O)[C@@]1([H])O[C@]1([H])O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\C=C\C5=CC=CC=C5)[C@H]4O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3OC(=O)[C@@H](C)CC)[C@@H](O)[C@@]1([H])OC(=O)CCCCCCCCC[C@H](CCCCC)O2

> <INCHI_IDENTIFIER>
InChI=1S/C65H102O25/c1-11-14-21-28-41-29-24-18-16-15-17-19-25-30-42(66)84-56-49(73)51(37(8)80-64(56)89-55-47(71)45(69)36(7)78-63(55)82-41)87-65-58(86-60(76)34(5)13-3)57(90-61-48(72)46(70)44(68)35(6)77-61)53(39(10)81-65)88-62-50(74)54(52(38(9)79-62)85-59(75)33(4)12-2)83-43(67)32-31-40-26-22-20-23-27-40/h20,22-23,26-27,31-39,41,44-58,61-65,68-74H,11-19,21,24-25,28-30H2,1-10H3/b32-31+/t33-,34-,35-,36+,37-,38-,39-,41-,44-,45-,46+,47-,48+,49+,50+,51-,52-,53-,54-,55+,56+,57+,58+,61-,62-,63-,64-,65-/m0/s1

> <INCHI_KEY>
MRKUQLHFWQTVFD-JBTAXGQXSA-N

> <FORMULA>
C65H102O25

> <MOLECULAR_WEIGHT>
1283.506

> <EXACT_MASS>
1282.671018784

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
192

> <JCHEM_AVERAGE_POLARIZABILITY>
136.90258314220637

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-{[(2S)-2-methylbutanoyl]oxy}-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-6-methyl-2-{[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0^{3,8}]hexacosan-6-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2S)-2-methylbutanoate

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
9.207030099666664

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.326494867549535

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.870286105818023

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826090014517

> <JCHEM_POLAR_SURFACE_AREA>
339.11

> <JCHEM_REFRACTIVITY>
315.08439999999985

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-{[(2S)-2-methylbutanoyl]oxy}-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-6-methyl-2-{[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0^{3,8}]hexacosan-6-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2S)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0      14.744  -1.540   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      14.453  -0.028   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.617   0.980   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.072   0.476   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.236   1.484   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.691   0.980   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.982  -0.532   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.438  -1.036   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.729  -2.548   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.565  -3.556   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.109  -3.052   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.945  -4.060   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.236  -5.573   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.691  -6.077   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.982  -7.589   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.438  -8.093   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.729  -9.605   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.490  -3.556   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      15.326  -4.564   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      16.781  -5.069   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0      13.871  -4.060   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.707  -5.069   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.251  -4.564   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.998  -6.581   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.834  -7.589   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.453  -7.085   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.744  -8.597   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      15.617  -6.077   0.000  0.00  0.00           O+0
HETATM   29  H   UNK     0      15.035  -3.052   0.000  0.00  0.00           H+0
HETATM   30  O   UNK     0      13.580  -2.548   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.125  -2.044   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0      12.416  -3.556   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0      11.834  -0.532   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.378  -0.028   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.087   1.484   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.214  -1.036   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.759  -0.532   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.468   0.980   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.632   1.989   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.341   3.501   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.505   4.509   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.886   4.005   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.595   5.517   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.759   6.525   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.214   6.021   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.378   7.029   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.834   6.525   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.087   8.542   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      11.251   9.550   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      12.707   9.046   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.871  10.054   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.326   9.550   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      16.490  10.558   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.580  11.566   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      12.998   7.533   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       8.632   9.046   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       8.341  10.558   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       9.505  11.566   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.214  13.078   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.378  14.087   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      10.087  15.599   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       8.632  16.103   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       8.341  17.615   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       9.505  18.623   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      10.960  18.119   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      11.251  16.607   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      10.960  11.062   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       7.468   8.038   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       6.013   8.542   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       5.722   2.997   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       4.267   3.501   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       3.976   5.013   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       5.140   6.021   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       4.849   7.533   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       5.198   9.033   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       3.394   8.038   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       3.103   9.550   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0       2.229   7.029   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0       0.774   7.533   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0       2.521   5.517   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0       1.356   4.509   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0       6.013   1.484   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0       4.849   0.476   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0       3.394   0.980   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       2.229  -0.028   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       2.521  -1.540   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       0.774   0.476   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      -0.390  -0.532   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0       3.103   2.493   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0       9.505  -2.548   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       8.341  -3.556   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0      10.960  -3.052   0.000  0.00  0.00           O+0
HETATM   93  H   UNK     0      13.289  -1.036   0.000  0.00  0.00           H+0
HETATM   94  O   UNK     0      12.998   0.476   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   94                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   12   19                                                       
CONECT   19   18   20   21   28                                             
CONECT   20   19                                                            
CONECT   21   19   22   29   30                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   19                                                       
CONECT   29   21                                                            
CONECT   30   21   31                                                       
CONECT   31   30   32   33   92                                             
CONECT   32   31                                                            
CONECT   33   31   34   93   94                                             
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   90                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   82                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   70                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   68                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   56                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50   52   54                                                  
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   51                                                            
CONECT   55   50                                                            
CONECT   56   48   57   68                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   67                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   66                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   61                                                       
CONECT   67   58                                                            
CONECT   68   56   44   69                                                  
CONECT   69   68                                                            
CONECT   70   42   71   82                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73   80                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   72   81                                                  
CONECT   81   80                                                            
CONECT   82   70   38   83                                                  
CONECT   83   82   84                                                       
CONECT   84   83   85   89                                                  
CONECT   85   84   86   87                                                  
CONECT   86   85                                                            
CONECT   87   85   88                                                       
CONECT   88   87                                                            
CONECT   89   84                                                            
CONECT   90   36   91   92                                                  
CONECT   91   90                                                            
CONECT   92   90   31                                                       
CONECT   93   33                                                            
CONECT   94   33    2                                                       
MASTER        0    0    0    0    0    0    0    0   94    0  200    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-5-Hydroxy-2-methyl-6-{[(2S,3S,4R,5R,6S)-2-methyl-5-{[(2S)-2-methylbutanoyl]oxy}-6-{[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0,]hexacosan-6-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-3-yl (2S)-2-methylbutanoic acid	Generator

Chemical Formula

C₆₅H₁₀₂O₂₅

Average Mass

1283.5060 Da

Monoisotopic Mass

1282.67102 Da

IUPAC Name

(2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-{[(2S)-2-methylbutanoyl]oxy}-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-6-methyl-2-{[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0^{3,8}]hexacosan-6-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2S)-2-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12O[C@H](C)[C@H](O)[C@H](O)[C@@]1([H])O[C@]1([H])O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\C=C\C5=CC=CC=C5)[C@H]4O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3OC(=O)[C@@H](C)CC)[C@@H](O)[C@@]1([H])OC(=O)CCCCCCCCC[C@H](CCCCC)O2

InChI Identifier

InChI=1S/C65H102O25/c1-11-14-21-28-41-29-24-18-16-15-17-19-25-30-42(66)84-56-49(73)51(37(8)80-64(56)89-55-47(71)45(69)36(7)78-63(55)82-41)87-65-58(86-60(76)34(5)13-3)57(90-61-48(72)46(70)44(68)35(6)77-61)53(39(10)81-65)88-62-50(74)54(52(38(9)79-62)85-59(75)33(4)12-2)83-43(67)32-31-40-26-22-20-23-27-40/h20,22-23,26-27,31-39,41,44-58,61-65,68-74H,11-19,21,24-25,28-30H2,1-10H3/b32-31+/t33-,34-,35-,36+,37-,38-,39-,41-,44-,45-,46+,47-,48+,49+,50+,51-,52-,53-,54-,55+,56+,57+,58+,61-,62-,63-,64-,65-/m0/s1

InChI Key

MRKUQLHFWQTVFD-JBTAXGQXSA-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	Plant	KNApSAcK

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
Tetracarboxylic acid or derivatives
Macrolide
Alkyl glycoside
Cinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Styrene
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.92	ALOGPS
logP	9.21	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.87	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	339.11 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	315.08 m³·mol⁻¹	ChemAxon
Polarizability	136.9 Å³	ChemAxon
Number of Rings	7	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

C00055028

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

25156065

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Batataoside III (NP0085239)

MOL for NP0085239 (Batataoside III)

3D MOL for NP0085239 (Batataoside III)

3D SDF for NP0085239 (Batataoside III)

3D-SDF for NP0085239 (Batataoside III)

PDB for NP0085239 (Batataoside III)

3D PDB for NP0085239 (Batataoside III)

SMILES for NP0085239 (Batataoside III)

INCHI for NP0085239 (Batataoside III)

Structure for NP0085239 (Batataoside III)

3D Structure for NP0085239 (Batataoside III)