NP-MRD: Showing NP-Card for operculinic acid c (NP0291601)

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Record Information

Version

1.0

Created at

2022-09-09 22:45:28 UTC

Updated at

2022-09-09 22:45:29 UTC

NP-MRD ID

NP0291601

Secondary Accession Numbers

None

Natural Product Identification

Common Name

operculinic acid c

Description

Operculinic acid C, also known as operculinate C, 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. operculinic acid c is found in Ipomoea murucoides and Operculina macrocarpa. It was first documented in 2007 (PMID: 17511505). Based on a literature review a small amount of articles have been published on Operculinic acid C (PMID: 18816059) (PMID: 21453944).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102200452D          

 59 62  0  0  1  0            999 V2000
   -5.3879    1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2240    3.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5519    3.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0601    4.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3879    5.3140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8962    5.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767    5.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488    5.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9293    5.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015    4.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819    4.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541    3.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6345    3.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067    2.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8407    1.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046    3.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2075    5.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5353    6.1657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0436    6.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3714    7.5852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8797    8.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1910    7.6799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5188    8.4369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6827    7.0174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5023    7.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3549    6.2604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8466    5.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6662    5.6926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9940    6.4496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8135    6.5443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1414    7.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3053    5.8818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -11.6166    5.3140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2887    4.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7805    3.8945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4526    3.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6000    3.9891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.0918    3.3267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7639    2.5696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.9444    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6166    1.7179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7970    1.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1083    1.0555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.7805    0.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9278    1.1501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.4196    0.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2557    1.9072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.0752    2.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9278    4.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.7474    4.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4361    5.4087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.7639    6.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9775    5.1248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4692    4.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1579    5.0301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8301    4.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  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
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  6 19  1  6  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  6  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 42 41  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 42 50  1  0  0  0  0
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 40 52  1  0  0  0  0
 52 53  1  1  0  0  0
 52 54  1  0  0  0  0
 36 54  1  0  0  0  0
 54 55  1  1  0  0  0
 34 56  1  0  0  0  0
 56 57  1  6  0  0  0
 56 58  1  0  0  0  0
 30 58  1  0  0  0  0
 58 59  1  6  0  0  0
M  END

     RDKit          3D

131134  0  0  0  0  0  0  0  0999 V2000
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    4.4894   -0.3205   -0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309102200452D          

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M  END
> <DATABASE_ID>
NP0291601

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC[C@@H](CCCCCCCCCC(O)=O)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H72O19/c1-6-7-13-16-23(17-14-11-9-8-10-12-15-18-24(41)42)56-40-36(28(46)26(44)20(3)53-40)59-39-33(51)30(48)35(22(5)55-39)58-38-32(50)29(47)34(21(4)54-38)57-37-31(49)27(45)25(43)19(2)52-37/h19-23,25-40,43-51H,6-18H2,1-5H3,(H,41,42)/t19-,20+,21-,22-,23-,25-,26-,27+,28-,29-,30-,31+,32+,33+,34-,35-,36+,37-,38-,39-,40-/m0/s1

> <INCHI_KEY>
YWGSNDLKHDCUPK-CHPIRXAKSA-N

> <FORMULA>
C40H72O19

> <MOLECULAR_WEIGHT>
856.997

> <EXACT_MASS>
856.466780098

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
92.09880521351778

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11S)-11-{[(2R,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}hexadecanoic acid

> <JCHEM_LOGP>
1.9741615346666659

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.772684416816743

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.95201958959597

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765054759304654

> <JCHEM_POLAR_SURFACE_AREA>
293.21

> <JCHEM_REFRACTIVITY>
202.23150000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(11S)-11-{[(2R,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}hexadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.057   3.207   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.752   5.857   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.363   7.270   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.446   8.506   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.057   9.920   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.140  11.156   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.610  10.979   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.998   9.566   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.468   9.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.856   7.976   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.326   7.800   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.714   6.387   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.184   6.210   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.573   4.797   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.957   4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.569   3.207   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.875   5.857   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0     -11.587  10.096   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -12.199  11.509   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -11.281  12.746   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -11.893  14.159   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.975  15.396   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -13.423  14.336   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -14.035  15.749   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -14.341  13.099   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -15.871  13.276   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -13.729  11.686   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -14.647  10.449   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -16.177  10.626   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -16.789  12.039   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -18.319  12.216   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -18.931  13.629   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -19.237  10.979   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -20.766  11.156   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -21.684   9.920   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -21.072   8.506   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -21.990   7.270   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -21.378   5.857   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -23.520   7.446   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -24.438   6.210   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -23.826   4.797   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -22.296   4.620   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -21.684   3.207   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -20.154   3.030   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -22.602   1.970   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -21.990   0.557   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -24.132   2.147   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -25.050   0.910   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -24.744   3.560   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -26.274   3.737   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -24.132   8.860   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -25.662   9.036   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -23.214  10.096   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -23.826  11.509   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -18.625   9.566   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -19.542   8.330   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0     -17.095   9.390   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -16.483   7.976   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    6   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22                                                       
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   20   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   58                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   56                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   54                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   52                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   42   51                                                  
CONECT   51   50                                                            
CONECT   52   40   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   36   55                                                  
CONECT   55   54                                                            
CONECT   56   34   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   30   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  124    0
END

View in JSmol

Synonyms

Value	Source
Operculinate C	Generator

Chemical Formula

C₄₀H₇₂O₁₉

Average Mass

856.9970 Da

Monoisotopic Mass

856.46678 Da

IUPAC Name

(11S)-11-{[(2R,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}hexadecanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCC[C@@H](CCCCCCCCCC(O)=O)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C40H72O19/c1-6-7-13-16-23(17-14-11-9-8-10-12-15-18-24(41)42)56-40-36(28(46)26(44)20(3)53-40)59-39-33(51)30(48)35(22(5)55-39)58-38-32(50)29(47)34(21(4)54-38)57-37-31(49)27(45)25(43)19(2)52-37/h19-23,25-40,43-51H,6-18H2,1-5H3,(H,41,42)/t19-,20+,21-,22-,23-,25-,26-,27+,28-,29-,30-,31+,32+,33+,34-,35-,36+,37-,38-,39-,40-/m0/s1

InChI Key

YWGSNDLKHDCUPK-CHPIRXAKSA-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 murucoides	LOTUS Database	35616633
Operculina macrocarpa	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
Long-chain fatty acid
Glycosyl compound
O-glycosyl compound
Heterocyclic fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Oxane
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

oligosaccharide (CHEBI:70322 )

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	1.97	ChemAxon
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	293.21 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	202.23 m³·mol⁻¹	ChemAxon
Polarizability	92.1 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

8923472

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10748147

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Escalante-Sanchez E, Rosas-Ramirez D, Linares E, Bye R, Pereda-Miranda R: Batatinosides II-VI, acylated lipooligosaccharides from the resin glycosides of sweet potato. J Agric Food Chem. 2008 Oct 22;56(20):9423-8. doi: 10.1021/jf801973m. Epub 2008 Sep 25. [PubMed:18816059 ]
Rosas-Ramirez D, Escalante-Sanchez E, Pereda-Miranda R: Batatins III-VI, glycolipid ester-type dimers from Ipomoea batatas. Phytochemistry. 2011 Jun;72(8):773-80. doi: 10.1016/j.phytochem.2011.03.002. Epub 2011 Mar 29. [PubMed:21453944 ]
Escobedo-Martinez C, Pereda-Miranda R: Resin glycosides from Ipomoea pes-caprae. J Nat Prod. 2007 Jun;70(6):974-8. doi: 10.1021/np070040h. Epub 2007 May 19. [PubMed:17511505 ]
LOTUS database [Link]

Showing NP-Card for operculinic acid c (NP0291601)

MOL for NP0291601 (operculinic acid c)

3D MOL for NP0291601 (operculinic acid c)

3D SDF for NP0291601 (operculinic acid c)

3D-SDF for NP0291601 (operculinic acid c)

PDB for NP0291601 (operculinic acid c)

3D PDB for NP0291601 (operculinic acid c)

SMILES for NP0291601 (operculinic acid c)

INCHI for NP0291601 (operculinic acid c)

Structure for NP0291601 (operculinic acid c)

3D Structure for NP0291601 (operculinic acid c)