Np mrd loader

Showing NP-Card for pescaproside a (NP0308559)

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Record Information
Version2.0
Created at2022-09-11 02:24:23 UTC
Updated at2022-09-11 02:24:24 UTC
NP-MRD IDNP0308559
Secondary Accession NumbersNone
Natural Product Identification
Common Namepescaproside a
DescriptionPESCAPROSIDE A 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. pescaproside a is found in Ipomoea pes-caprae. Based on a literature review very few articles have been published on PESCAPROSIDE A.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0308559 (pescaproside a)


  Mrv1652309112204242D          

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M  END
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3D MOL for NP0308559 (pescaproside a)

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3D SDF for NP0308559 (pescaproside a)

  Mrv1652309112204242D          

 83 87  0  0  1  0            999 V2000
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  -11.3497  -12.3304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.9218  -12.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6930  -13.7175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8921  -13.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6633  -14.7083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8624  -14.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2353  -15.3028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.0065  -16.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0362  -15.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.6082  -15.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2650  -14.3120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.0658  -14.1138    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  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  1  0  0  0
 34 33  1  1  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
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 22 53  1  0  0  0  0
 53 54  1  6  0  0  0
 53 55  1  0  0  0  0
 18 55  1  0  0  0  0
 55 56  1  6  0  0  0
 16 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  6  0  0  0
 58 60  1  0  0  0  0
 60 61  1  1  0  0  0
 62 61  1  1  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  6  0  0  0
 64 66  1  0  0  0  0
 66 67  1  1  0  0  0
 66 68  1  0  0  0  0
 68 69  1  6  0  0  0
 68 70  1  0  0  0  0
 62 70  1  0  0  0  0
 70 71  1  6  0  0  0
 60 72  1  0  0  0  0
 15 72  1  0  0  0  0
 72 73  1  6  0  0  0
 74 73  1  6  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  1  0  0  0
 76 78  1  0  0  0  0
 78 79  1  6  0  0  0
 78 80  1  0  0  0  0
 80 81  1  1  0  0  0
 80 82  1  0  0  0  0
 74 82  1  0  0  0  0
 82 83  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0308559

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C59H106O24/c1-9-11-13-14-15-16-19-23-27-31-39(61)79-54-53(83-56-48(70)44(66)41(63)33(4)74-56)51(81-55-47(69)43(65)40(62)32(3)73-55)36(7)77-59(54)80-50-35(6)76-57(49(71)46(50)68)82-52-45(67)42(64)34(5)75-58(52)78-37(28-24-12-10-2)29-25-21-18-17-20-22-26-30-38(60)72-8/h32-37,40-59,62-71H,9-31H2,1-8H3/t32-,33-,34+,35-,36-,37-,40-,41-,42-,43+,44+,45-,46-,47+,48+,49+,50-,51-,52+,53+,54+,55-,56-,57-,58-,59-/m0/s1

> <INCHI_KEY>
MHVINGJQHVKKSE-RVBJTDSWSA-N

> <FORMULA>
C59H106O24

> <MOLECULAR_WEIGHT>
1199.473

> <EXACT_MASS>
1198.707404293

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
189

> <JCHEM_AVERAGE_POLARIZABILITY>
132.76048605923307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (11S)-11-{[(2R,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4R,5S,6S)-3-(dodecanoyloxy)-6-methyl-4,5-bis({[(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}hexadecanoate

> <JCHEM_LOGP>
6.538909153999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.19088251594286

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.755504809269553

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612479403260118

> <JCHEM_POLAR_SURFACE_AREA>
347.20000000000005

> <JCHEM_REFRACTIVITY>
293.0576

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
pescaproside A

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0308559 (pescaproside a)
Download
PDB for NP0308559 (pescaproside a)
HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.888 -20.428   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.956 -21.537   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.451 -21.167   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.518 -22.277   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.013 -21.907   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.081 -23.017   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.576 -22.647   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.644 -23.757   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.139 -23.387   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -15.207 -24.496   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.701 -24.126   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -17.769 -25.236   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -17.342 -26.716   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0     -19.264 -24.866   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -19.691 -23.387   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -18.623 -22.277   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -17.129 -22.647   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -16.061 -21.537   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -16.488 -20.058   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -17.983 -19.688   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -15.420 -18.948   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -13.925 -19.318   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -12.857 -18.208   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -13.284 -16.729   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -14.779 -16.359   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -15.847 -17.468   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -15.207 -14.879   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -16.701 -14.509   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -14.139 -13.769   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -14.566 -12.290   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -12.644 -14.139   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -12.217 -15.619   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -10.722 -15.989   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -9.654 -14.879   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.081 -13.399   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.576 -13.030   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -13.498 -11.180   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -13.925  -9.701   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.159 -15.249   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.091 -14.139   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.596 -14.509   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.529 -13.399   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.034 -13.769   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.966 -12.660   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.471 -13.030   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.597 -11.920   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.092 -12.290   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.160 -11.180   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.732  -9.701   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       4.655 -11.550   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.722 -10.440   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -13.498 -20.797   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -12.003 -21.167   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -14.566 -21.907   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -13.351 -22.853   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -19.051 -20.797   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0     -20.545 -20.428   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -20.973 -18.948   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -21.613 -21.537   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0     -23.108 -21.167   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0     -23.535 -19.688   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -22.468 -18.578   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0     -22.895 -17.098   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -21.827 -15.989   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -24.390 -16.729   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0     -24.817 -15.249   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0     -25.457 -17.838   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0     -26.952 -17.468   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0     -25.030 -19.318   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0     -26.098 -20.428   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0     -21.186 -23.017   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0     -22.254 -24.126   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0     -21.827 -25.606   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0     -20.332 -25.976   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0     -19.905 -27.456   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -18.410 -27.825   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -20.973 -28.565   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0     -20.545 -30.045   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0     -22.468 -28.195   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0     -23.535 -29.305   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0     -22.895 -26.716   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0     -24.390 -26.346   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                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   72                                                  
CONECT   16   15   17   57                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   55                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   53                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   24   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   34   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51                                                            
CONECT   53   22   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   18   56                                                  
CONECT   56   55                                                            
CONECT   57   16   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   72                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   70                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   62   71                                                  
CONECT   71   70                                                            
CONECT   72   60   15   73                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75   82                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80   74   83                                                  
CONECT   83   82                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  174    0
END

Download
3D PDB for NP0308559 (pescaproside a)
Download
SMILES for NP0308559 (pescaproside a)
CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]3O[C@@H](CCCCC)CCCCCCCCCC(=O)OC)[C@H](O)[C@@H]2O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
Download
INCHI for NP0308559 (pescaproside a)
InChI=1S/C59H106O24/c1-9-11-13-14-15-16-19-23-27-31-39(61)79-54-53(83-56-48(70)44(66)41(63)33(4)74-56)51(81-55-47(69)43(65)40(62)32(3)73-55)36(7)77-59(54)80-50-35(6)76-57(49(71)46(50)68)82-52-45(67)42(64)34(5)75-58(52)78-37(28-24-12-10-2)29-25-21-18-17-20-22-26-30-38(60)72-8/h32-37,40-59,62-71H,9-31H2,1-8H3/t32-,33-,34+,35-,36-,37-,40-,41-,42-,43+,44+,45-,46-,47+,48+,49+,50-,51-,52+,53+,54+,55-,56-,57-,58-,59-/m0/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC59H106O24
Average Mass1199.4730 Da
Monoisotopic Mass1198.70740 Da
IUPAC Namemethyl (11S)-11-{[(2R,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4R,5S,6S)-3-(dodecanoyloxy)-6-methyl-4,5-bis({[(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}hexadecanoate
Traditional Namepescaproside A
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]3O[C@@H](CCCCC)CCCCCCCCCC(=O)OC)[C@H](O)[C@@H]2O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChI Identifier
InChI=1S/C59H106O24/c1-9-11-13-14-15-16-19-23-27-31-39(61)79-54-53(83-56-48(70)44(66)41(63)33(4)74-56)51(81-55-47(69)43(65)40(62)32(3)73-55)36(7)77-59(54)80-50-35(6)76-57(49(71)46(50)68)82-52-45(67)42(64)34(5)75-58(52)78-37(28-24-12-10-2)29-25-21-18-17-20-22-26-30-38(60)72-8/h32-37,40-59,62-71H,9-31H2,1-8H3/t32-,33-,34+,35-,36-,37-,40-,41-,42-,43+,44+,45-,46-,47+,48+,49+,50-,51-,52+,53+,54+,55-,56-,57-,58-,59-/m0/s1
InChI KeyMHVINGJQHVKKSE-RVBJTDSWSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ipomoea pes-capraeLOTUS Database
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.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentOligosaccharides  
Alternative Parents
Substituents
  • Oligosaccharide
    • 

  • Fatty acyl glycoside
    • 

  • Alkyl glycoside
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Fatty acid ester
    • 

  • Fatty acid methyl ester
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Fatty acyl
    • 

  • Oxane
    • 

  • Methyl ester
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Polyol
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.54ChemAxon
pKa (Strongest Acidic)11.76ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area347.2 ŲChemAxon
Rotatable Bond Count37ChemAxon
Refractivity293.06 m³·mol⁻¹ChemAxon
Polarizability132.76 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00042842  
Chemspider ID10184228  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21575465  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]