Hmdb loader

Showing metabocard for ajugose (HMDB0304260)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 08:26:01 UTC
Update Date2021-09-24 08:26:01 UTC
HMDB IDHMDB0304260
Secondary Accession NumbersNone
Metabolite Identification
Common Nameajugose
Description2-[(6-{[6-({6-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 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. Based on a literature review very few articles have been published on 2-[(6-{[6-({6-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304260 (ajugose)


  Mrv1533004191514122D          

 67 72  0  0  0  0            999 V2000
   -4.5748   17.7045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8298   16.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6367   16.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8917   15.9638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6986   15.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9536   15.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4016   14.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6565   13.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1045   12.9968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3594   12.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8074   11.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3 66  1  0  0  0  0
 66 67  1  0  0  0  0
M  END
Download

3D MOL for HMDB0304260 (ajugose)

HMDB0304260
     RDKit          3D
ajugose
129134  0  0  0  0  0  0  0  0999 V2000
   12.2758   -3.3080    0.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8378   -2.2714   -0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7779   -1.6403   -1.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7911   -1.1523   -0.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7602   -0.4912   -1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9376    0.0326   -0.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6389   -0.4577   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7355    0.0981    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4655   -0.4314    0.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718   -1.0311    1.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866   -1.4561    1.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237   -0.8070    2.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423    0.6893    1.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805    0.8947    0.6796 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    1.3688    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1895    0.4531    1.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638   -0.3125    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527    0.5197   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5599   -0.2578   -0.8716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962    0.3271   -1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0617    0.0024   -2.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1412   -0.7946   -2.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4438   -0.1640   -2.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5259    0.2042   -1.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8445    0.6091   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1685   -1.5158    2.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2733   -2.3124    2.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2954   -0.1153    1.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6696    0.2037    1.8478 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3512    0.6967   -2.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3289    1.3572   -2.8272 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3923    0.2664   -3.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9979    1.3724   -3.6455 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4538   -0.5488   -2.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2201    0.2500   -1.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9505   -3.5336    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1163   -1.4765    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3777   -2.4495   -2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2155   -1.1795   -2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2550   -0.1090   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6611    1.1921    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846   -0.2813    2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2680    1.3093   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0304260 (ajugose)


  Mrv1533004191514122D          

 67 72  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0304260

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(CO)(OC2OC(COC3OC(COC4OC(COC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H62O31/c37-1-8-14(40)20(46)25(51)31(61-8)57-3-10-15(41)21(47)26(52)32(62-10)58-4-11-16(42)22(48)27(53)33(63-11)59-5-12-17(43)23(49)28(54)34(64-12)60-6-13-18(44)24(50)29(55)35(65-13)67-36(7-39)30(56)19(45)9(2-38)66-36/h8-35,37-56H,1-7H2

> <INCHI_KEY>
NCIHJQNXRKJRMJ-UHFFFAOYSA-N

> <FORMULA>
C36H62O31

> <MOLECULAR_WEIGHT>
990.861

> <EXACT_MASS>
990.327505216

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
94.26004647107075

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(6-{[6-({6-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.63

> <JCHEM_LOGP>
-11.612177546333335

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.906268716237433

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.5219047714334

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678700628633343

> <JCHEM_POLAR_SURFACE_AREA>
506.13000000000017

> <JCHEM_REFRACTIVITY>
198.42730000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(6-{[6-({6-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304260 (ajugose)

HMDB0304260
     RDKit          3D
ajugose
129134  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

PDB for HMDB0304260 (ajugose)

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  O   UNK     0      -8.540  33.048   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -9.016  31.584   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.522  31.264   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -10.998  29.799   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -12.504  29.479   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -12.980  28.014   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0     -11.950  26.870   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.425  25.405   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -11.395  24.261   0.000  0.00  0.00           O+0
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HETATM   15  C   UNK     0      -9.731  16.434   0.000  0.00  0.00           C+0
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HETATM   23  C   UNK     0      -5.531   7.782   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.024   8.102   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.994   6.958   0.000  0.00  0.00           C+0
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HETATM   27  C   UNK     0      -0.457   6.134   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.573   7.278   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.080   6.958   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.703   5.228   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.227   3.764   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.132   2.518   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.664   2.679   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.313   3.764   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.218   2.518   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.789   5.228   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.253   5.704   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.470   5.493   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.439   4.349   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.976   5.173   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.452   3.708   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.007   6.317   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -7.513   5.997   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -10.604   9.431   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -11.080   7.966   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -11.635  10.575   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -13.141  10.255   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -11.159  12.040   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -12.189  13.184   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -8.225  16.754   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -7.194  15.609   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -7.749  18.218   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -6.243  18.539   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -8.779  19.363   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -8.304  20.827   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -13.377  22.476   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -13.853  21.011   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0     -14.408  23.620   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -15.914  23.300   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0     -13.932  25.085   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0     -14.962  26.229   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0     -13.535  30.623   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -15.041  30.303   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0     -13.059  32.088   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -14.089  33.232   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0     -11.552  32.408   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0     -11.076  33.873   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   66                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   62                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   60                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   56                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   54                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   50                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   48                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   44                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   42                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   38                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30   36                                             
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   27   37                                                  
CONECT   37   36                                                            
CONECT   38   25   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   23   43                                                  
CONECT   43   42                                                            
CONECT   44   20   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   18   49                                                  
CONECT   49   48                                                            
CONECT   50   15   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   13   55                                                  
CONECT   55   54                                                            
CONECT   56   10   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58    8   61                                                  
CONECT   61   60                                                            
CONECT   62    5   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64    3   67                                                  
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  144    0
END
Download

3D PDB for HMDB0304260 (ajugose)

COMPND    HMDB0304260
HETATM    1  O1  UNL     1      12.276  -3.308   0.075  1.00  0.00           O  
HETATM    2  C1  UNL     1      12.838  -2.271  -0.668  1.00  0.00           C  
HETATM    3  C2  UNL     1      11.778  -1.640  -1.546  1.00  0.00           C  
HETATM    4  O2  UNL     1      10.791  -1.152  -0.728  1.00  0.00           O  
HETATM    5  C3  UNL     1       9.760  -0.491  -1.393  1.00  0.00           C  
HETATM    6  O3  UNL     1       8.938   0.033  -0.398  1.00  0.00           O  
HETATM    7  C4  UNL     1       7.639  -0.458  -0.526  1.00  0.00           C  
HETATM    8  C5  UNL     1       6.736   0.098   0.553  1.00  0.00           C  
HETATM    9  O4  UNL     1       5.465  -0.431   0.365  1.00  0.00           O  
HETATM   10  C6  UNL     1       4.972  -1.031   1.520  1.00  0.00           C  
HETATM   11  O5  UNL     1       3.687  -1.456   1.310  1.00  0.00           O  
HETATM   12  C7  UNL     1       2.824  -0.807   2.163  1.00  0.00           C  
HETATM   13  C8  UNL     1       2.742   0.689   1.965  1.00  0.00           C  
HETATM   14  O6  UNL     1       2.281   0.895   0.680  1.00  0.00           O  
HETATM   15  C9  UNL     1       0.953   1.369   0.629  1.00  0.00           C  
HETATM   16  O7  UNL     1       0.189   0.453   1.286  1.00  0.00           O  
HETATM   17  C10 UNL     1      -0.664  -0.312   0.568  1.00  0.00           C  
HETATM   18  C11 UNL     1      -1.753   0.520  -0.076  1.00  0.00           C  
HETATM   19  O8  UNL     1      -2.560  -0.258  -0.872  1.00  0.00           O  
HETATM   20  C12 UNL     1      -3.796   0.327  -1.178  1.00  0.00           C  
HETATM   21  O9  UNL     1      -4.062   0.002  -2.481  1.00  0.00           O  
HETATM   22  C13 UNL     1      -5.141  -0.795  -2.679  1.00  0.00           C  
HETATM   23  C14 UNL     1      -6.444  -0.164  -2.335  1.00  0.00           C  
HETATM   24  O10 UNL     1      -6.526   0.204  -1.025  1.00  0.00           O  
HETATM   25  C15 UNL     1      -7.845   0.609  -0.693  1.00  0.00           C  
HETATM   26  O11 UNL     1      -8.673  -0.392  -1.100  1.00  0.00           O  
HETATM   27  C16 UNL     1      -9.232  -1.194  -0.129  1.00  0.00           C  
HETATM   28  C17 UNL     1      -8.214  -2.053   0.610  1.00  0.00           C  
HETATM   29  O12 UNL     1      -7.243  -1.355   1.269  1.00  0.00           O  
HETATM   30  O13 UNL     1     -10.044  -2.125  -0.797  1.00  0.00           O  
HETATM   31  C18 UNL     1     -11.348  -1.907  -0.451  1.00  0.00           C  
HETATM   32  C19 UNL     1     -12.022  -3.275  -0.289  1.00  0.00           C  
HETATM   33  O14 UNL     1     -11.941  -3.957  -1.484  1.00  0.00           O  
HETATM   34  C20 UNL     1     -11.348  -1.279   0.945  1.00  0.00           C  
HETATM   35  O15 UNL     1     -11.092  -2.198   1.933  1.00  0.00           O  
HETATM   36  C21 UNL     1     -10.086  -0.405   0.789  1.00  0.00           C  
HETATM   37  O16 UNL     1      -9.524  -0.206   2.047  1.00  0.00           O  
HETATM   38  C22 UNL     1      -8.059   1.957  -1.260  1.00  0.00           C  
HETATM   39  O17 UNL     1      -9.393   2.379  -1.255  1.00  0.00           O  
HETATM   40  C23 UNL     1      -7.407   2.147  -2.578  1.00  0.00           C  
HETATM   41  O18 UNL     1      -8.389   2.699  -3.454  1.00  0.00           O  
HETATM   42  C24 UNL     1      -6.874   0.947  -3.271  1.00  0.00           C  
HETATM   43  O19 UNL     1      -5.699   1.335  -3.959  1.00  0.00           O  
HETATM   44  C25 UNL     1      -3.747   1.840  -1.075  1.00  0.00           C  
HETATM   45  O20 UNL     1      -2.872   2.389  -2.003  1.00  0.00           O  
HETATM   46  C26 UNL     1      -3.402   2.244   0.357  1.00  0.00           C  
HETATM   47  O21 UNL     1      -4.537   2.637   1.052  1.00  0.00           O  
HETATM   48  C27 UNL     1      -2.663   1.102   1.028  1.00  0.00           C  
HETATM   49  O22 UNL     1      -1.993   1.436   2.164  1.00  0.00           O  
HETATM   50  C28 UNL     1       0.984   2.726   1.261  1.00  0.00           C  
HETATM   51  O23 UNL     1      -0.113   3.519   0.967  1.00  0.00           O  
HETATM   52  C29 UNL     1       1.226   2.549   2.739  1.00  0.00           C  
HETATM   53  O24 UNL     1       1.863   3.673   3.285  1.00  0.00           O  
HETATM   54  C30 UNL     1       1.947   1.281   3.065  1.00  0.00           C  
HETATM   55  O25 UNL     1       1.119   0.325   3.702  1.00  0.00           O  
HETATM   56  C31 UNL     1       5.881  -2.189   1.940  1.00  0.00           C  
HETATM   57  O26 UNL     1       5.258  -2.872   2.977  1.00  0.00           O  
HETATM   58  C32 UNL     1       7.168  -1.516   2.433  1.00  0.00           C  
HETATM   59  O27 UNL     1       8.273  -2.312   2.148  1.00  0.00           O  
HETATM   60  C33 UNL     1       7.295  -0.115   1.931  1.00  0.00           C  
HETATM   61  O28 UNL     1       8.670   0.204   1.848  1.00  0.00           O  
HETATM   62  C34 UNL     1      10.351   0.697  -2.120  1.00  0.00           C  
HETATM   63  O29 UNL     1       9.329   1.357  -2.827  1.00  0.00           O  
HETATM   64  C35 UNL     1      11.392   0.266  -3.101  1.00  0.00           C  
HETATM   65  O30 UNL     1      11.998   1.372  -3.645  1.00  0.00           O  
HETATM   66  C36 UNL     1      12.454  -0.549  -2.357  1.00  0.00           C  
HETATM   67  O31 UNL     1      13.220   0.250  -1.544  1.00  0.00           O  
HETATM   68  H1  UNL     1      12.950  -3.534   0.786  1.00  0.00           H  
HETATM   69  H2  UNL     1      13.116  -1.477   0.085  1.00  0.00           H  
HETATM   70  H3  UNL     1      13.738  -2.562  -1.217  1.00  0.00           H  
HETATM   71  H4  UNL     1      11.378  -2.450  -2.197  1.00  0.00           H  
HETATM   72  H5  UNL     1       9.216  -1.179  -2.077  1.00  0.00           H  
HETATM   73  H6  UNL     1       7.255  -0.109  -1.505  1.00  0.00           H  
HETATM   74  H7  UNL     1       7.603  -1.566  -0.542  1.00  0.00           H  
HETATM   75  H8  UNL     1       6.661   1.192   0.387  1.00  0.00           H  
HETATM   76  H9  UNL     1       5.085  -0.281   2.327  1.00  0.00           H  
HETATM   77  H10 UNL     1       1.810  -1.272   1.991  1.00  0.00           H  
HETATM   78  H11 UNL     1       3.039  -1.053   3.240  1.00  0.00           H  
HETATM   79  H12 UNL     1       3.770   1.148   1.998  1.00  0.00           H  
HETATM   80  H13 UNL     1       0.749   1.424  -0.478  1.00  0.00           H  
HETATM   81  H14 UNL     1      -0.095  -0.773  -0.273  1.00  0.00           H  
HETATM   82  H15 UNL     1      -1.084  -1.093   1.239  1.00  0.00           H  
HETATM   83  H16 UNL     1      -1.268   1.309  -0.668  1.00  0.00           H  
HETATM   84  H17 UNL     1      -4.498  -0.090  -0.428  1.00  0.00           H  
HETATM   85  H18 UNL     1      -5.183  -1.182  -3.741  1.00  0.00           H  
HETATM   86  H19 UNL     1      -5.089  -1.733  -2.016  1.00  0.00           H  
HETATM   87  H20 UNL     1      -7.263  -0.961  -2.483  1.00  0.00           H  
HETATM   88  H21 UNL     1      -7.822   0.669   0.419  1.00  0.00           H  
HETATM   89  H22 UNL     1      -7.755  -2.802  -0.053  1.00  0.00           H  
HETATM   90  H23 UNL     1      -8.781  -2.637   1.371  1.00  0.00           H  
HETATM   91  H24 UNL     1      -7.072  -1.637   2.198  1.00  0.00           H  
HETATM   92  H25 UNL     1     -11.883  -1.278  -1.162  1.00  0.00           H  
HETATM   93  H26 UNL     1     -11.506  -3.852   0.498  1.00  0.00           H  
HETATM   94  H27 UNL     1     -13.077  -3.177  -0.024  1.00  0.00           H  
HETATM   95  H28 UNL     1     -11.260  -4.678  -1.415  1.00  0.00           H  
HETATM   96  H29 UNL     1     -12.234  -0.664   1.107  1.00  0.00           H  
HETATM   97  H30 UNL     1     -11.965  -2.380   2.408  1.00  0.00           H  
HETATM   98  H31 UNL     1     -10.457   0.543   0.407  1.00  0.00           H  
HETATM   99  H32 UNL     1     -10.239   0.132   2.641  1.00  0.00           H  
HETATM  100  H33 UNL     1      -7.548   2.681  -0.546  1.00  0.00           H  
HETATM  101  H34 UNL     1      -9.611   2.656  -0.333  1.00  0.00           H  
HETATM  102  H35 UNL     1      -6.635   2.976  -2.544  1.00  0.00           H  
HETATM  103  H36 UNL     1      -8.944   1.962  -3.806  1.00  0.00           H  
HETATM  104  H37 UNL     1      -7.549   0.572  -4.069  1.00  0.00           H  
HETATM  105  H38 UNL     1      -5.631   0.908  -4.840  1.00  0.00           H  
HETATM  106  H39 UNL     1      -4.753   2.226  -1.286  1.00  0.00           H  
HETATM  107  H40 UNL     1      -3.370   2.498  -2.849  1.00  0.00           H  
HETATM  108  H41 UNL     1      -2.720   3.109   0.296  1.00  0.00           H  
HETATM  109  H42 UNL     1      -4.812   1.991   1.746  1.00  0.00           H  
HETATM  110  H43 UNL     1      -3.425   0.303   1.224  1.00  0.00           H  
HETATM  111  H44 UNL     1      -2.607   1.378   2.940  1.00  0.00           H  
HETATM  112  H45 UNL     1       1.906   3.289   0.897  1.00  0.00           H  
HETATM  113  H46 UNL     1       0.072   4.187   0.261  1.00  0.00           H  
HETATM  114  H47 UNL     1       0.240   2.508   3.241  1.00  0.00           H  
HETATM  115  H48 UNL     1       2.512   4.063   2.646  1.00  0.00           H  
HETATM  116  H49 UNL     1       2.677   1.556   3.892  1.00  0.00           H  
HETATM  117  H50 UNL     1       1.584  -0.193   4.375  1.00  0.00           H  
HETATM  118  H51 UNL     1       6.063  -2.885   1.115  1.00  0.00           H  
HETATM  119  H52 UNL     1       5.256  -2.310   3.800  1.00  0.00           H  
HETATM  120  H53 UNL     1       7.075  -1.473   3.542  1.00  0.00           H  
HETATM  121  H54 UNL     1       9.028  -2.091   2.731  1.00  0.00           H  
HETATM  122  H55 UNL     1       6.869   0.646   2.613  1.00  0.00           H  
HETATM  123  H56 UNL     1       8.777   1.185   1.903  1.00  0.00           H  
HETATM  124  H57 UNL     1      10.739   1.383  -1.330  1.00  0.00           H  
HETATM  125  H58 UNL     1       9.761   1.834  -3.581  1.00  0.00           H  
HETATM  126  H59 UNL     1      10.913  -0.390  -3.844  1.00  0.00           H  
HETATM  127  H60 UNL     1      12.899   1.503  -3.256  1.00  0.00           H  
HETATM  128  H61 UNL     1      13.093  -1.026  -3.114  1.00  0.00           H  
HETATM  129  H62 UNL     1      12.712   0.902  -1.013  1.00  0.00           H  
CONECT    1    2   68
CONECT    2    3   69   70
CONECT    3    4   66   71
CONECT    4    5
CONECT    5    6   62   72
CONECT    6    7
CONECT    7    8   73   74
CONECT    8    9   60   75
CONECT    9   10
CONECT   10   11   56   76
CONECT   11   12
CONECT   12   13   77   78
CONECT   13   14   54   79
CONECT   14   15
CONECT   15   16   50   80
CONECT   16   17
CONECT   17   18   81   82
CONECT   18   19   48   83
CONECT   19   20
CONECT   20   21   44   84
CONECT   21   22
CONECT   22   23   85   86
CONECT   23   24   42   87
CONECT   24   25
CONECT   25   26   38   88
CONECT   26   27
CONECT   27   28   30   36
CONECT   28   29   89   90
CONECT   29   91
CONECT   30   31
CONECT   31   32   34   92
CONECT   32   33   93   94
CONECT   33   95
CONECT   34   35   36   96
CONECT   35   97
CONECT   36   37   98
CONECT   37   99
CONECT   38   39   40  100
CONECT   39  101
CONECT   40   41   42  102
CONECT   41  103
CONECT   42   43  104
CONECT   43  105
CONECT   44   45   46  106
CONECT   45  107
CONECT   46   47   48  108
CONECT   47  109
CONECT   48   49  110
CONECT   49  111
CONECT   50   51   52  112
CONECT   51  113
CONECT   52   53   54  114
CONECT   53  115
CONECT   54   55  116
CONECT   55  117
CONECT   56   57   58  118
CONECT   57  119
CONECT   58   59   60  120
CONECT   59  121
CONECT   60   61  122
CONECT   61  123
CONECT   62   63   64  124
CONECT   63  125
CONECT   64   65   66  126
CONECT   65  127
CONECT   66   67  128
CONECT   67  129
END
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SMILES for HMDB0304260 (ajugose)

OCC1OC(CO)(OC2OC(COC3OC(COC4OC(COC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O
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INCHI for HMDB0304260 (ajugose)

InChI=1S/C36H62O31/c37-1-8-14(40)20(46)25(51)31(61-8)57-3-10-15(41)21(47)26(52)32(62-10)58-4-11-16(42)22(48)27(53)33(63-11)59-5-12-17(43)23(49)28(54)34(64-12)60-6-13-18(44)24(50)29(55)35(65-13)67-36(7-39)30(56)19(45)9(2-38)66-36/h8-35,37-56H,1-7H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC36H62O31
Average Molecular Weight990.861
Monoisotopic Molecular Weight990.327505216
IUPAC Name2-[(6-{[6-({6-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-[(6-{[6-({6-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
OCC1OC(CO)(OC2OC(COC3OC(COC4OC(COC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O
InChI Identifier
InChI=1S/C36H62O31/c37-1-8-14(40)20(46)25(51)31(61-8)57-3-10-15(41)21(47)26(52)32(62-10)58-4-11-16(42)22(48)27(53)33(63-11)59-5-12-17(43)23(49)28(54)34(64-12)60-6-13-18(44)24(50)29(55)35(65-13)67-36(7-39)30(56)19(45)9(2-38)66-36/h8-35,37-56H,1-7H2
InChI KeyNCIHJQNXRKJRMJ-UHFFFAOYSA-N
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
  • C-glycosyl compound
  • Glycosyl compound
  • O-glycosyl compound
  • Ketal
  • Oxane
  • Tetrahydrofuran
  • Secondary alcohol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Alcohol
  • Primary alcohol
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2.6ALOGPS
logP-12ChemAxon
logS-0.61ALOGPS
pKa (Strongest Acidic)11.52ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count31ChemAxon
Hydrogen Donor Count20ChemAxon
Polar Surface Area506.13 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity198.43 m³·mol⁻¹ChemAxon
Polarizability94.26 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+275.08732859911
AllCCS[M+H-H2O]+275.85132859911
AllCCS[M+Na]+274.10932859911
AllCCS[M+NH4]+274.33432859911
AllCCS[M-H]-281.36532859911
AllCCS[M+Na-2H]-285.81932859911
AllCCS[M+HCOO]-290.7832859911
DeepCCS[M+H]+285.69930932474
DeepCCS[M-H]-283.87430932474
DeepCCS[M-2H]-317.68730932474
DeepCCS[M+Na]+291.46330932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202215.6523 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.84 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1119.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid298.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid26.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid263.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid124.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid502.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid422.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1195.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid931.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid118.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1389.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid367.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid526.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate875.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA850.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water841.4 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ajugose 10V, Positive-QTOFsplash10-01q9-0900000010-366aeda87c73e43abb052015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ajugose 20V, Positive-QTOFsplash10-03e9-0902112040-0d7231fb244b64eaadff2015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ajugose 40V, Positive-QTOFsplash10-03ec-9800000000-215805e3ec43dbe9ecf62015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ajugose 10V, Negative-QTOFsplash10-03fr-2900000001-814eb4907f92bc4cff492015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ajugose 20V, Negative-QTOFsplash10-01t9-1900000001-169f3287f46580df18b42015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ajugose 40V, Negative-QTOFsplash10-004m-4911000000-c3cca14c080190b76a5e2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ajugose 10V, Positive-QTOFsplash10-01ox-0804123039-176193f7a12892bbd4372021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ajugose 20V, Positive-QTOFsplash10-01pk-2900000012-00d1275cf90e272993432021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ajugose 40V, Positive-QTOFsplash10-0002-9600111111-30272293ed1cf86eccb92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ajugose 10V, Negative-QTOFsplash10-01p9-0500000049-ac788f30ee36a750a4362021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ajugose 20V, Negative-QTOFsplash10-0a4i-9200000026-2f55a25a5ad8b1b0012d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ajugose 40V, Negative-QTOFsplash10-056u-9500000020-8fd48ad69ce983c2e03c2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030659
KNApSAcK IDNot Available
Chemspider ID3677080
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4479099
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available