Hmdb loader

Showing metabocard for Momordin Ie (HMDB0041020)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:39:09 UTC
Update Date2022-03-07 02:56:50 UTC
HMDB IDHMDB0041020
Secondary Accession Numbers
  • HMDB41020
Metabolite Identification
Common NameMomordin Ie
DescriptionMomordin Ie belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Momordin Ie.
Structure
Data?1563863615
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041020 (Momordin Ie)


  Mrv0541 05061312202D          

 63 70  0  0  0  0            999 V2000
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    2.0872    0.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0041020 (Momordin Ie)

HMDB0041020
     RDKit          3D
Momordin Ie
135142  0  0  0  0  0  0  0  0999 V2000
   -7.7541   -0.6448    3.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8647    0.0477    2.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0799    1.5120    2.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0326   -0.5900    1.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9138   -0.4636    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6951   -1.2591   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2529   -2.6361   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0041020 (Momordin Ie)


  Mrv0541 05061312202D          

 63 70  0  0  0  0            999 V2000
    1.3728   -0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0041020

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H72O17/c1-41(2)14-16-46(40(56)57)17-15-44(6)21(22(46)18-41)8-9-26-43(5)12-11-27(42(3,4)25(43)10-13-45(26,44)7)60-39-35(63-38-31(52)29(50)24(48)20-59-38)33(32(53)34(62-39)36(54)55)61-37-30(51)28(49)23(47)19-58-37/h8,22-35,37-39,47-53H,9-20H2,1-7H3,(H,54,55)(H,56,57)

> <INCHI_KEY>
XQGKHFSVPNPHAB-UHFFFAOYSA-N

> <FORMULA>
C46H72O17

> <MOLECULAR_WEIGHT>
897.0537

> <EXACT_MASS>
896.476950878

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
96.62185144691398

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3-hydroxy-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.8632709183333347

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.763537138894421

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3819329225362056

> <JCHEM_PKA_STRONGEST_BASIC>
-3.672686773180174

> <JCHEM_POLAR_SURFACE_AREA>
271.59

> <JCHEM_REFRACTIVITY>
218.8068000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041020 (Momordin Ie)

HMDB0041020
     RDKit          3D
Momordin Ie
135142  0  0  0  0  0  0  0  0999 V2000
   -7.7541   -0.6448    3.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8647    0.0477    2.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0799    1.5120    2.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0326   -0.5900    1.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0041020 (Momordin Ie)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.563  -0.924   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.896  -1.694   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.230  -0.924   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.230   0.616   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.243   2.152   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.563   2.156   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.563   0.616   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.896   1.386   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.896   2.926   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.230   3.696   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.564   2.926   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.897   3.696   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.897   5.236   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.229   1.386   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.105   0.616   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.105  -0.924   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.439  -1.694   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.772  -0.924   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.106  -1.694   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.106  -3.234   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.440  -4.004   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.440  -5.544   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.106  -6.314   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.772   0.616   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.106   1.386   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.106   2.926   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.440   3.696   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.773   1.386   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.440   0.616   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.440  -0.924   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.773  -1.694   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.773  -7.854   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.773  -6.314   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.107  -5.544   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.107  -4.004   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.773  -3.234   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.564  -0.154   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.564   1.386   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.897   0.616   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.231   1.386   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.231   2.926   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.565   3.696   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.565   5.236   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.508   7.366   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.231   6.006   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.954   7.366   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.565   0.616   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.565   2.156   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      11.898   2.926   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       1.952  -3.053   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.229  -1.694   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.506  -3.053   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -2.772   3.696   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -12.108  -1.694   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -10.774  -0.924   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -10.774   0.616   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -12.108   1.386   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -9.441  -3.234   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -9.441  -1.694   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -8.107  -0.924   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -8.107   0.616   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -9.441   1.386   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -9.441  -6.314   0.000  0.00  0.00           O+0
CONECT    1    2    7   51                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8   38                                             
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    1    6    8   14                                             
CONECT    8    4    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   38                                                  
CONECT   12   11   13   41                                                  
CONECT   13   12   45                                                       
CONECT   14    7   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   51                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20   30                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   36                                                  
CONECT   22   21   23   33                                                  
CONECT   23   22                                                            
CONECT   24   18   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27   53                                                  
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   25   28   30                                                  
CONECT   30   19   29   31                                                  
CONECT   31   30   60                                                       
CONECT   32   33                                                            
CONECT   33   22   32   34                                                  
CONECT   34   33   35   63                                                  
CONECT   35   34   36                                                       
CONECT   36   21   35                                                       
CONECT   37   38                                                            
CONECT   38    4   11   37   39                                             
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   12   40   42   48                                             
CONECT   42   41   43                                                       
CONECT   43   42   45                                                       
CONECT   44   45                                                            
CONECT   45   13   43   44   46                                             
CONECT   46   45                                                            
CONECT   47   48                                                            
CONECT   48   41   47   49                                                  
CONECT   49   48                                                            
CONECT   50   51                                                            
CONECT   51    1   16   50   52                                             
CONECT   52   51                                                            
CONECT   53   26                                                            
CONECT   54   55                                                            
CONECT   55   54   56   59                                                  
CONECT   56   55   57   62                                                  
CONECT   57   56                                                            
CONECT   58   59                                                            
CONECT   59   55   58   60                                                  
CONECT   60   31   59   61                                                  
CONECT   61   60   62                                                       
CONECT   62   56   61                                                       
CONECT   63   34                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  140    0
END
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3D PDB for HMDB0041020 (Momordin Ie)

COMPND    HMDB0041020
HETATM    1  C1  UNL     1      -7.754  -0.645   3.726  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.865   0.048   2.366  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.080   1.512   2.640  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.033  -0.590   1.651  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.914  -0.464   0.173  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.695  -1.259  -0.358  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.253  -2.636  -0.540  1.00  0.00           C  
HETATM    8  O1  UNL     1      -8.311  -3.097  -1.705  1.00  0.00           O  
HETATM    9  O2  UNL     1      -8.698  -3.395   0.533  1.00  0.00           O  
HETATM   10  C8  UNL     1      -7.355  -0.677  -1.678  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.971  -0.176  -1.832  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.918  -1.154  -1.316  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.171  -2.429  -2.112  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.272  -1.512   0.067  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.307  -2.023   0.838  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.959  -2.171   0.217  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.692  -0.824  -0.353  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.258  -0.349  -0.404  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.416  -1.162  -1.315  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.688  -0.488   0.984  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.347   0.499   1.403  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.922   1.379   0.330  1.00  0.00           C  
HETATM   23  O3  UNL     1       1.935   0.892  -0.404  1.00  0.00           O  
HETATM   24  C21 UNL     1       3.162   1.495  -0.378  1.00  0.00           C  
HETATM   25  O4  UNL     1       3.450   2.134  -1.572  1.00  0.00           O  
HETATM   26  C22 UNL     1       4.054   1.306  -2.521  1.00  0.00           C  
HETATM   27  C23 UNL     1       4.190   2.087  -3.761  1.00  0.00           C  
HETATM   28  O5  UNL     1       3.807   3.301  -3.877  1.00  0.00           O  
HETATM   29  O6  UNL     1       4.757   1.534  -4.901  1.00  0.00           O  
HETATM   30  C24 UNL     1       5.441   0.930  -2.032  1.00  0.00           C  
HETATM   31  O7  UNL     1       5.572  -0.441  -2.099  1.00  0.00           O  
HETATM   32  C25 UNL     1       5.576   1.350  -0.579  1.00  0.00           C  
HETATM   33  O8  UNL     1       6.746   1.010  -0.003  1.00  0.00           O  
HETATM   34  C26 UNL     1       7.510   2.058   0.506  1.00  0.00           C  
HETATM   35  O9  UNL     1       8.676   2.203  -0.240  1.00  0.00           O  
HETATM   36  C27 UNL     1       9.325   3.401   0.028  1.00  0.00           C  
HETATM   37  C28 UNL     1       9.386   3.696   1.512  1.00  0.00           C  
HETATM   38  O10 UNL     1       8.316   4.564   1.791  1.00  0.00           O  
HETATM   39  C29 UNL     1       9.145   2.439   2.324  1.00  0.00           C  
HETATM   40  O11 UNL     1      10.128   1.494   2.157  1.00  0.00           O  
HETATM   41  C30 UNL     1       7.758   1.943   1.971  1.00  0.00           C  
HETATM   42  O12 UNL     1       7.621   0.617   2.402  1.00  0.00           O  
HETATM   43  C31 UNL     1       4.328   0.763   0.143  1.00  0.00           C  
HETATM   44  O13 UNL     1       4.347  -0.573  -0.222  1.00  0.00           O  
HETATM   45  C32 UNL     1       4.761  -1.400   0.813  1.00  0.00           C  
HETATM   46  O14 UNL     1       5.956  -2.056   0.503  1.00  0.00           O  
HETATM   47  C33 UNL     1       6.167  -3.215   1.212  1.00  0.00           C  
HETATM   48  C34 UNL     1       5.206  -4.323   0.763  1.00  0.00           C  
HETATM   49  O15 UNL     1       5.853  -5.174  -0.106  1.00  0.00           O  
HETATM   50  C35 UNL     1       4.005  -3.628   0.153  1.00  0.00           C  
HETATM   51  O16 UNL     1       4.385  -3.145  -1.094  1.00  0.00           O  
HETATM   52  C36 UNL     1       3.719  -2.435   1.082  1.00  0.00           C  
HETATM   53  O17 UNL     1       2.439  -1.998   0.872  1.00  0.00           O  
HETATM   54  C37 UNL     1      -0.145   1.955  -0.531  1.00  0.00           C  
HETATM   55  C38 UNL     1      -0.541   3.331   0.086  1.00  0.00           C  
HETATM   56  C39 UNL     1       0.359   2.337  -1.894  1.00  0.00           C  
HETATM   57  C40 UNL     1      -1.373   1.104  -0.664  1.00  0.00           C  
HETATM   58  C41 UNL     1      -2.227   1.501  -1.842  1.00  0.00           C  
HETATM   59  C42 UNL     1      -3.593   0.935  -1.671  1.00  0.00           C  
HETATM   60  C43 UNL     1      -3.543  -0.606  -1.523  1.00  0.00           C  
HETATM   61  C44 UNL     1      -3.045  -1.061  -2.862  1.00  0.00           C  
HETATM   62  C45 UNL     1      -6.636  -1.322   0.665  1.00  0.00           C  
HETATM   63  C46 UNL     1      -6.598  -0.145   1.601  1.00  0.00           C  
HETATM   64  H1  UNL     1      -7.100  -0.074   4.403  1.00  0.00           H  
HETATM   65  H2  UNL     1      -7.480  -1.693   3.606  1.00  0.00           H  
HETATM   66  H3  UNL     1      -8.777  -0.614   4.197  1.00  0.00           H  
HETATM   67  H4  UNL     1      -9.121   1.814   2.427  1.00  0.00           H  
HETATM   68  H5  UNL     1      -7.391   2.156   2.033  1.00  0.00           H  
HETATM   69  H6  UNL     1      -7.888   1.795   3.698  1.00  0.00           H  
HETATM   70  H7  UNL     1      -9.948  -0.039   1.958  1.00  0.00           H  
HETATM   71  H8  UNL     1      -9.136  -1.630   2.006  1.00  0.00           H  
HETATM   72  H9  UNL     1      -9.846  -0.813  -0.293  1.00  0.00           H  
HETATM   73  H10 UNL     1      -8.803   0.609  -0.082  1.00  0.00           H  
HETATM   74  H11 UNL     1      -8.939  -4.351   0.388  1.00  0.00           H  
HETATM   75  H12 UNL     1      -7.655  -1.386  -2.509  1.00  0.00           H  
HETATM   76  H13 UNL     1      -8.028   0.208  -1.907  1.00  0.00           H  
HETATM   77  H14 UNL     1      -5.763  -0.069  -2.923  1.00  0.00           H  
HETATM   78  H15 UNL     1      -5.886   0.816  -1.394  1.00  0.00           H  
HETATM   79  H16 UNL     1      -5.601  -3.253  -1.474  1.00  0.00           H  
HETATM   80  H17 UNL     1      -5.900  -2.291  -2.937  1.00  0.00           H  
HETATM   81  H18 UNL     1      -4.302  -2.877  -2.579  1.00  0.00           H  
HETATM   82  H19 UNL     1      -4.517  -2.304   1.851  1.00  0.00           H  
HETATM   83  H20 UNL     1      -3.031  -2.910  -0.583  1.00  0.00           H  
HETATM   84  H21 UNL     1      -2.230  -2.512   0.975  1.00  0.00           H  
HETATM   85  H22 UNL     1      -3.111  -0.096   0.435  1.00  0.00           H  
HETATM   86  H23 UNL     1       0.611  -1.384  -0.970  1.00  0.00           H  
HETATM   87  H24 UNL     1      -0.856  -2.210  -1.280  1.00  0.00           H  
HETATM   88  H25 UNL     1      -0.382  -0.856  -2.367  1.00  0.00           H  
HETATM   89  H26 UNL     1      -0.216  -1.494   1.134  1.00  0.00           H  
HETATM   90  H27 UNL     1      -1.565  -0.454   1.704  1.00  0.00           H  
HETATM   91  H28 UNL     1      -0.184   1.199   2.134  1.00  0.00           H  
HETATM   92  H29 UNL     1       1.137   0.063   2.051  1.00  0.00           H  
HETATM   93  H30 UNL     1       1.379   2.260   0.890  1.00  0.00           H  
HETATM   94  H31 UNL     1       2.946   2.396   0.320  1.00  0.00           H  
HETATM   95  H32 UNL     1       3.489   0.392  -2.752  1.00  0.00           H  
HETATM   96  H33 UNL     1       4.813   0.529  -5.039  1.00  0.00           H  
HETATM   97  H34 UNL     1       6.178   1.397  -2.693  1.00  0.00           H  
HETATM   98  H35 UNL     1       6.488  -0.761  -2.111  1.00  0.00           H  
HETATM   99  H36 UNL     1       5.426   2.441  -0.545  1.00  0.00           H  
HETATM  100  H37 UNL     1       6.925   2.996   0.315  1.00  0.00           H  
HETATM  101  H38 UNL     1      10.373   3.284  -0.319  1.00  0.00           H  
HETATM  102  H39 UNL     1       8.863   4.204  -0.552  1.00  0.00           H  
HETATM  103  H40 UNL     1      10.356   4.161   1.781  1.00  0.00           H  
HETATM  104  H41 UNL     1       8.626   5.476   1.967  1.00  0.00           H  
HETATM  105  H42 UNL     1       9.154   2.740   3.397  1.00  0.00           H  
HETATM  106  H43 UNL     1      10.754   1.669   1.417  1.00  0.00           H  
HETATM  107  H44 UNL     1       7.043   2.530   2.571  1.00  0.00           H  
HETATM  108  H45 UNL     1       8.435   0.313   2.876  1.00  0.00           H  
HETATM  109  H46 UNL     1       4.540   0.885   1.241  1.00  0.00           H  
HETATM  110  H47 UNL     1       4.959  -0.801   1.741  1.00  0.00           H  
HETATM  111  H48 UNL     1       7.185  -3.574   0.970  1.00  0.00           H  
HETATM  112  H49 UNL     1       6.136  -3.077   2.312  1.00  0.00           H  
HETATM  113  H50 UNL     1       4.944  -4.893   1.676  1.00  0.00           H  
HETATM  114  H51 UNL     1       6.579  -4.762  -0.625  1.00  0.00           H  
HETATM  115  H52 UNL     1       3.158  -4.318   0.117  1.00  0.00           H  
HETATM  116  H53 UNL     1       4.145  -3.783  -1.802  1.00  0.00           H  
HETATM  117  H54 UNL     1       3.751  -2.811   2.135  1.00  0.00           H  
HETATM  118  H55 UNL     1       1.830  -2.780   1.057  1.00  0.00           H  
HETATM  119  H56 UNL     1      -1.221   3.156   0.939  1.00  0.00           H  
HETATM  120  H57 UNL     1       0.375   3.820   0.465  1.00  0.00           H  
HETATM  121  H58 UNL     1      -1.066   3.941  -0.656  1.00  0.00           H  
HETATM  122  H59 UNL     1       1.048   3.219  -1.711  1.00  0.00           H  
HETATM  123  H60 UNL     1      -0.440   2.799  -2.525  1.00  0.00           H  
HETATM  124  H61 UNL     1       0.936   1.582  -2.417  1.00  0.00           H  
HETATM  125  H62 UNL     1      -2.021   1.456   0.215  1.00  0.00           H  
HETATM  126  H63 UNL     1      -1.774   1.389  -2.816  1.00  0.00           H  
HETATM  127  H64 UNL     1      -2.364   2.624  -1.716  1.00  0.00           H  
HETATM  128  H65 UNL     1      -3.964   1.285  -0.682  1.00  0.00           H  
HETATM  129  H66 UNL     1      -4.221   1.226  -2.519  1.00  0.00           H  
HETATM  130  H67 UNL     1      -2.537  -2.007  -2.922  1.00  0.00           H  
HETATM  131  H68 UNL     1      -2.440  -0.335  -3.426  1.00  0.00           H  
HETATM  132  H69 UNL     1      -3.971  -1.146  -3.515  1.00  0.00           H  
HETATM  133  H70 UNL     1      -6.801  -2.219   1.301  1.00  0.00           H  
HETATM  134  H71 UNL     1      -5.773  -0.307   2.323  1.00  0.00           H  
HETATM  135  H72 UNL     1      -6.371   0.808   1.077  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3    4   63
CONECT    3   67   68   69
CONECT    4    5   70   71
CONECT    5    6   72   73
CONECT    6    7   10   62
CONECT    7    8    8    9
CONECT    9   74
CONECT   10   11   75   76
CONECT   11   12   77   78
CONECT   12   13   14   60
CONECT   13   79   80   81
CONECT   14   15   15   62
CONECT   15   16   82
CONECT   16   17   83   84
CONECT   17   18   60   85
CONECT   18   19   20   57
CONECT   19   86   87   88
CONECT   20   21   89   90
CONECT   21   22   91   92
CONECT   22   23   54   93
CONECT   23   24
CONECT   24   25   43   94
CONECT   25   26
CONECT   26   27   30   95
CONECT   27   28   28   29
CONECT   29   96
CONECT   30   31   32   97
CONECT   31   98
CONECT   32   33   43   99
CONECT   33   34
CONECT   34   35   41  100
CONECT   35   36
CONECT   36   37  101  102
CONECT   37   38   39  103
CONECT   38  104
CONECT   39   40   41  105
CONECT   40  106
CONECT   41   42  107
CONECT   42  108
CONECT   43   44  109
CONECT   44   45
CONECT   45   46   52  110
CONECT   46   47
CONECT   47   48  111  112
CONECT   48   49   50  113
CONECT   49  114
CONECT   50   51   52  115
CONECT   51  116
CONECT   52   53  117
CONECT   53  118
CONECT   54   55   56   57
CONECT   55  119  120  121
CONECT   56  122  123  124
CONECT   57   58  125
CONECT   58   59  126  127
CONECT   59   60  128  129
CONECT   60   61
CONECT   61  130  131  132
CONECT   62   63  133
CONECT   63  134  135
END
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SMILES for HMDB0041020 (Momordin Ie)

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O
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INCHI for HMDB0041020 (Momordin Ie)

InChI=1S/C46H72O17/c1-41(2)14-16-46(40(56)57)17-15-44(6)21(22(46)18-41)8-9-26-43(5)12-11-27(42(3,4)25(43)10-13-45(26,44)7)60-39-35(63-38-31(52)29(50)24(48)20-59-38)33(32(53)34(62-39)36(54)55)61-37-30(51)28(49)23(47)19-58-37/h8,22-35,37-39,47-53H,9-20H2,1-7H3,(H,54,55)(H,56,57)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
6-[(8a-Carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3-hydroxy-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylateHMDB
Chemical FormulaC46H72O17
Average Molecular Weight897.0537
Monoisotopic Molecular Weight896.476950878
IUPAC Name6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3-hydroxy-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
Traditional Name6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
CAS Registry Number96158-13-3
SMILES
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O
InChI Identifier
InChI=1S/C46H72O17/c1-41(2)14-16-46(40(56)57)17-15-44(6)21(22(46)18-41)8-9-26-43(5)12-11-27(42(3,4)25(43)10-13-45(26,44)7)60-39-35(63-38-31(52)29(50)24(48)20-59-38)33(32(53)34(62-39)36(54)55)61-37-30(51)28(49)23(47)19-58-37/h8,22-35,37-39,47-53H,9-20H2,1-7H3,(H,54,55)(H,56,57)
InChI KeyXQGKHFSVPNPHAB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • Oligosaccharide
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Dicarboxylic acid or derivatives
  • Hydroxy acid
  • Pyran
  • Oxane
  • Secondary alcohol
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
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
Water Solubility0.088 g/LALOGPS
logP2.66ALOGPS
logP2.86ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)3.38ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area271.59 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity218.81 m³·mol⁻¹ChemAxon
Polarizability96.62 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-318.25530932474
DeepCCS[M+Na]+292.0330932474
AllCCS[M+H]+291.432859911
AllCCS[M+H-H2O]+291.532859911
AllCCS[M+NH4]+291.332859911
AllCCS[M+Na]+291.232859911
AllCCS[M-H]-240.432859911
AllCCS[M+Na-2H]-246.432859911
AllCCS[M+HCOO]-253.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Momordin IeCC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O4155.1Standard polar33892256
Momordin IeCC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O5575.3Standard non polar33892256
Momordin IeCC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O6680.9Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momordin Ie 10V, Positive-QTOFsplash10-002b-0000601950-0b093bb2bb090df6c4122015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momordin Ie 20V, Positive-QTOFsplash10-0aps-0001904600-72506cfd8d04d0e557a52015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momordin Ie 40V, Positive-QTOFsplash10-0a59-0004907410-7845b5a4c223fcf9d56e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momordin Ie 10V, Negative-QTOFsplash10-0002-1100500690-7f717917e71796a1dab62015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momordin Ie 20V, Negative-QTOFsplash10-0bta-0300902820-b1de7cb493eae1213c5a2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momordin Ie 40V, Negative-QTOFsplash10-0a4j-4500901300-6bd8d90d47ee6f3cfa4d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momordin Ie 10V, Negative-QTOFsplash10-0002-0000000290-1640b3953748fad13a952021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momordin Ie 20V, Negative-QTOFsplash10-05i1-7500000390-4036dcd9fc7c8d1d80992021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momordin Ie 40V, Negative-QTOFsplash10-052f-9400014320-b276c33bb953b560edbb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momordin Ie 10V, Positive-QTOFsplash10-0002-0001100190-69cd3c32657b3420665b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momordin Ie 20V, Positive-QTOFsplash10-000b-0987130580-de1f25a4d15286caa6c02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Momordin Ie 40V, Positive-QTOFsplash10-01p2-0910010540-641b05a2e2f8a4807e392021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB020887
KNApSAcK IDC00057704
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14162563
PDB IDNot Available
ChEBI ID176328
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 References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.