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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:40 UTC

Update Date

2022-03-07 02:52:44 UTC

HMDB ID

HMDB0030896

Secondary Accession Numbers

HMDB30896

Metabolite Identification

Common Name

Momordicilin

Description

Momordicilin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Momordicilin.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241210572D          

 39 43  0  0  0  0            999 V2000
   -2.4948    1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948    0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787    1.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2110    0.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659    0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945   -0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662   -0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659    1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    1.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630    0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630    1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    1.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    2.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    2.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630    2.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    2.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948    1.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948    2.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1977    2.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    3.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1977    3.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948    4.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948    4.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692    4.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820   -1.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695   -2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820   -2.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695   -3.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820   -4.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695   -4.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534   -1.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534   -2.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END

HMDB0030896
     RDKit          3D
Momordicilin
 99103  0  0  0  0  0  0  0  0999 V2000
    8.4695   -1.4918   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0374   -1.4100   -1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1943    0.0938   -3.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800   -1.7554   -2.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7697    0.4729    2.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2419   -0.8622    2.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241210572D          

 39 43  0  0  0  0            999 V2000
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    0.3630    1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3630    2.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    2.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948    1.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948    2.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1977    2.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    3.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1977    3.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948    4.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3695   -3.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6534   -2.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 32  1  0  0  0  0
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  9 12  1  0  0  0  0
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 29 30  1  0  0  0  0
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 33 39  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030896

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C\C(C)(O)OCC1(C)C2CCC3(C)C(CCC4C5C(C)C(C)CCC5(C)CCC34C)C2(C)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O3/c1-10-11-17-36(9,38)39-23-33(6)27-15-20-35(8)28(32(27,5)19-16-29(33)37)13-12-26-30-25(3)24(2)14-18-31(30,4)21-22-34(26,35)7/h11,17,24-28,30,38H,10,12-16,18-23H2,1-9H3/b17-11+

> <INCHI_KEY>
UQBFECUQCTWGFC-GZTJUZNOSA-N

> <FORMULA>
C36H60O3

> <MOLECULAR_WEIGHT>
540.8598

> <EXACT_MASS>
540.454245786

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
67.64349110401754

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({[(3E)-2-hydroxyhex-3-en-2-yl]oxy}methyl)-4,6a,6b,8a,11,12,14b-heptamethyl-docosahydropicen-3-one

> <ALOGPS_LOGP>
6.82

> <JCHEM_LOGP>
9.167867611666665

> <ALOGPS_LOGS>
-7.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.728730276829697

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.959253422147187

> <JCHEM_PKA_STRONGEST_BASIC>
-4.128822549907512

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
162.32330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.00e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({[(3E)-2-hydroxyhex-3-en-2-yl]oxy}methyl)-4,6a,6b,8a,11,12,14b-heptamethyl-hexadecahydropicen-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030896
     RDKit          3D
Momordicilin
 99103  0  0  0  0  0  0  0  0999 V2000
    8.4695   -1.4918   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0374   -1.4100   -1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5711   -1.4994   -1.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150   -0.4986   -2.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422   -0.5100   -2.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1943    0.0938   -3.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800   -1.7554   -2.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1946    2.2294    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.657   2.396   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.657   0.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.320   3.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.320   0.080   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.994   0.080   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.990   0.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.096  -1.257   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.550  -1.257   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.990   2.396   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.653   0.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.653   3.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.990   3.942   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.678   0.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.678   2.396   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.002   3.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.678   3.942   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.653   4.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.002   4.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.333   2.396   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.002   1.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.678   5.458   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.333   5.458   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.657   3.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.657   4.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.969   5.458   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.994   3.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.333   6.979   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.969   6.979   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.657   7.725   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.657   9.271   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.996   7.755   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.326  -2.593   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.556  -3.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.326  -5.267   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.556  -6.604   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.326  -7.934   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.556  -9.271   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.220  -3.160   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.220  -4.700   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    4    5                                                  
CONECT    3    1    9                                                       
CONECT    4    2    6    7    8                                             
CONECT    5    2                                                            
CONECT    6    4    9   10                                                  
CONECT    7    4                                                            
CONECT    8    4   32                                                       
CONECT    9    3    6   11   12                                             
CONECT   10    6   13                                                       
CONECT   11    9   14   17                                                  
CONECT   12    9                                                            
CONECT   13   10   14                                                       
CONECT   14   11   13   15   16                                             
CONECT   15   14   18   19   20                                             
CONECT   16   14                                                            
CONECT   17   11   21                                                       
CONECT   18   15   21   22                                                  
CONECT   19   15   23                                                       
CONECT   20   15                                                            
CONECT   21   17   18                                                       
CONECT   22   18   24   27                                                  
CONECT   23   19   24                                                       
CONECT   24   22   23   25   26                                             
CONECT   25   24   28                                                       
CONECT   26   24                                                            
CONECT   27   22   29   31                                                  
CONECT   28   25   29                                                       
CONECT   29   27   28   30                                                  
CONECT   30   29                                                            
CONECT   31   27                                                            
CONECT   32    8   33                                                       
CONECT   33   32   34   38   39                                             
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   33                                                            
CONECT   39   33                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

COMPND    HMDB0030896
HETATM    1  C1  UNL     1       8.470  -1.492  -0.047  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.037  -1.410  -1.501  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.571  -1.499  -1.649  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.915  -0.499  -2.208  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.442  -0.510  -2.394  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.194   0.094  -3.786  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.880  -1.755  -2.425  1.00  0.00           O  
HETATM    8  O2  UNL     1       3.905   0.376  -1.494  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.981  -0.034  -0.167  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.410   0.914   0.794  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.195   2.229   0.626  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.770   0.473   2.199  1.00  0.00           C  
HETATM   13  O3  UNL     1       4.424   1.117   2.964  1.00  0.00           O  
HETATM   14  C11 UNL     1       3.242  -0.862   2.590  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.814  -1.000   2.124  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.201   0.382   1.883  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.311   1.078   3.240  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.940   1.159   0.817  1.00  0.00           C  
HETATM   19  C16 UNL     1       1.309   1.174  -0.519  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.158   1.238  -0.604  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.863   1.328   0.753  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.646   2.747   1.203  1.00  0.00           C  
HETATM   23  C20 UNL     1      -0.272   0.257   1.593  1.00  0.00           C  
HETATM   24  C21 UNL     1      -0.490  -1.064   0.923  1.00  0.00           C  
HETATM   25  C22 UNL     1      -1.819  -1.328   0.344  1.00  0.00           C  
HETATM   26  C23 UNL     1      -2.864  -0.265   0.715  1.00  0.00           C  
HETATM   27  C24 UNL     1      -4.161  -0.527   0.041  1.00  0.00           C  
HETATM   28  C25 UNL     1      -4.192  -1.636  -0.975  1.00  0.00           C  
HETATM   29  C26 UNL     1      -3.676  -1.430  -2.319  1.00  0.00           C  
HETATM   30  C27 UNL     1      -5.652  -2.116  -1.124  1.00  0.00           C  
HETATM   31  C28 UNL     1      -6.064  -2.942   0.055  1.00  0.00           C  
HETATM   32  C29 UNL     1      -6.582  -0.991  -1.372  1.00  0.00           C  
HETATM   33  C30 UNL     1      -5.940   0.345  -1.491  1.00  0.00           C  
HETATM   34  C31 UNL     1      -5.002   0.662  -0.317  1.00  0.00           C  
HETATM   35  C32 UNL     1      -5.966   1.060   0.814  1.00  0.00           C  
HETATM   36  C33 UNL     1      -4.275   1.903  -0.711  1.00  0.00           C  
HETATM   37  C34 UNL     1      -2.800   1.875  -0.547  1.00  0.00           C  
HETATM   38  C35 UNL     1      -2.342   1.131   0.678  1.00  0.00           C  
HETATM   39  C36 UNL     1      -2.918   1.881   1.903  1.00  0.00           C  
HETATM   40  H1  UNL     1       9.265  -2.225   0.124  1.00  0.00           H  
HETATM   41  H2  UNL     1       7.629  -1.716   0.625  1.00  0.00           H  
HETATM   42  H3  UNL     1       8.876  -0.501   0.298  1.00  0.00           H  
HETATM   43  H4  UNL     1       8.462  -0.485  -1.919  1.00  0.00           H  
HETATM   44  H5  UNL     1       8.514  -2.252  -2.069  1.00  0.00           H  
HETATM   45  H6  UNL     1       6.012  -2.354  -1.315  1.00  0.00           H  
HETATM   46  H7  UNL     1       6.442   0.400  -2.566  1.00  0.00           H  
HETATM   47  H8  UNL     1       4.218   1.186  -3.747  1.00  0.00           H  
HETATM   48  H9  UNL     1       4.971  -0.354  -4.441  1.00  0.00           H  
HETATM   49  H10 UNL     1       3.214  -0.309  -4.174  1.00  0.00           H  
HETATM   50  H11 UNL     1       4.012  -2.336  -1.663  1.00  0.00           H  
HETATM   51  H12 UNL     1       3.614  -1.071  -0.128  1.00  0.00           H  
HETATM   52  H13 UNL     1       5.085  -0.112   0.056  1.00  0.00           H  
HETATM   53  H14 UNL     1       5.239   2.089   1.013  1.00  0.00           H  
HETATM   54  H15 UNL     1       4.157   2.581  -0.407  1.00  0.00           H  
HETATM   55  H16 UNL     1       3.714   2.973   1.295  1.00  0.00           H  
HETATM   56  H17 UNL     1       3.376  -1.058   3.674  1.00  0.00           H  
HETATM   57  H18 UNL     1       3.887  -1.638   2.082  1.00  0.00           H  
HETATM   58  H19 UNL     1       1.780  -1.672   1.284  1.00  0.00           H  
HETATM   59  H20 UNL     1       1.251  -1.392   3.023  1.00  0.00           H  
HETATM   60  H21 UNL     1       1.943   0.523   3.967  1.00  0.00           H  
HETATM   61  H22 UNL     1       1.832   2.072   3.136  1.00  0.00           H  
HETATM   62  H23 UNL     1       0.327   1.169   3.745  1.00  0.00           H  
HETATM   63  H24 UNL     1       1.874   2.231   1.201  1.00  0.00           H  
HETATM   64  H25 UNL     1       1.737   2.074  -1.064  1.00  0.00           H  
HETATM   65  H26 UNL     1       1.637   0.333  -1.204  1.00  0.00           H  
HETATM   66  H27 UNL     1      -0.502   2.182  -1.133  1.00  0.00           H  
HETATM   67  H28 UNL     1      -0.593   0.433  -1.238  1.00  0.00           H  
HETATM   68  H29 UNL     1      -0.055   3.372   0.467  1.00  0.00           H  
HETATM   69  H30 UNL     1      -0.203   2.890   2.176  1.00  0.00           H  
HETATM   70  H31 UNL     1      -1.603   3.357   1.230  1.00  0.00           H  
HETATM   71  H32 UNL     1      -0.854   0.224   2.561  1.00  0.00           H  
HETATM   72  H33 UNL     1       0.255  -1.119   0.075  1.00  0.00           H  
HETATM   73  H34 UNL     1      -0.204  -1.847   1.686  1.00  0.00           H  
HETATM   74  H35 UNL     1      -2.195  -2.297   0.806  1.00  0.00           H  
HETATM   75  H36 UNL     1      -1.804  -1.547  -0.723  1.00  0.00           H  
HETATM   76  H37 UNL     1      -2.946  -0.481   1.840  1.00  0.00           H  
HETATM   77  H38 UNL     1      -4.820  -1.021   0.847  1.00  0.00           H  
HETATM   78  H39 UNL     1      -3.716  -2.532  -0.483  1.00  0.00           H  
HETATM   79  H40 UNL     1      -4.465  -1.490  -3.134  1.00  0.00           H  
HETATM   80  H41 UNL     1      -3.034  -2.322  -2.612  1.00  0.00           H  
HETATM   81  H42 UNL     1      -3.071  -0.564  -2.551  1.00  0.00           H  
HETATM   82  H43 UNL     1      -5.677  -2.791  -2.020  1.00  0.00           H  
HETATM   83  H44 UNL     1      -6.345  -3.978  -0.219  1.00  0.00           H  
HETATM   84  H45 UNL     1      -5.285  -3.017   0.843  1.00  0.00           H  
HETATM   85  H46 UNL     1      -6.938  -2.440   0.540  1.00  0.00           H  
HETATM   86  H47 UNL     1      -7.293  -0.934  -0.495  1.00  0.00           H  
HETATM   87  H48 UNL     1      -7.217  -1.141  -2.257  1.00  0.00           H  
HETATM   88  H49 UNL     1      -6.786   1.101  -1.451  1.00  0.00           H  
HETATM   89  H50 UNL     1      -5.453   0.567  -2.454  1.00  0.00           H  
HETATM   90  H51 UNL     1      -5.752   2.073   1.195  1.00  0.00           H  
HETATM   91  H52 UNL     1      -7.011   0.875   0.587  1.00  0.00           H  
HETATM   92  H53 UNL     1      -5.707   0.365   1.663  1.00  0.00           H  
HETATM   93  H54 UNL     1      -4.644   2.818  -0.152  1.00  0.00           H  
HETATM   94  H55 UNL     1      -4.456   2.209  -1.788  1.00  0.00           H  
HETATM   95  H56 UNL     1      -2.437   2.921  -0.561  1.00  0.00           H  
HETATM   96  H57 UNL     1      -2.358   1.408  -1.447  1.00  0.00           H  
HETATM   97  H58 UNL     1      -3.492   2.758   1.616  1.00  0.00           H  
HETATM   98  H59 UNL     1      -2.124   2.062   2.674  1.00  0.00           H  
HETATM   99  H60 UNL     1      -3.608   1.185   2.478  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3   43   44
CONECT    3    4    4   45
CONECT    4    5   46
CONECT    5    6    7    8
CONECT    6   47   48   49
CONECT    7   50
CONECT    8    9
CONECT    9   10   51   52
CONECT   10   11   12   18
CONECT   11   53   54   55
CONECT   12   13   13   14
CONECT   14   15   56   57
CONECT   15   16   58   59
CONECT   16   17   18   23
CONECT   17   60   61   62
CONECT   18   19   63
CONECT   19   20   64   65
CONECT   20   21   66   67
CONECT   21   22   23   38
CONECT   22   68   69   70
CONECT   23   24   71
CONECT   24   25   72   73
CONECT   25   26   74   75
CONECT   26   27   38   76
CONECT   27   28   34   77
CONECT   28   29   30   78
CONECT   29   79   80   81
CONECT   30   31   32   82
CONECT   31   83   84   85
CONECT   32   33   86   87
CONECT   33   34   88   89
CONECT   34   35   36
CONECT   35   90   91   92
CONECT   36   37   93   94
CONECT   37   38   95   96
CONECT   38   39
CONECT   39   97   98   99
END

HMDB0030896
     RDKit          3D
Momordicilin
 99103  0  0  0  0  0  0  0  0999 V2000
    8.4695   -1.4918   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0374   -1.4100   -1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5711   -1.4994   -1.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150   -0.4986   -2.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422   -0.5100   -2.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1943    0.0938   -3.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800   -1.7554   -2.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9054    0.3755   -1.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812   -0.0336   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097    0.9142    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    2.2294    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697    0.4729    2.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244    1.1170    2.9643 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2419   -0.8622    2.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143   -0.9997    2.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    0.3818    1.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112    1.0781    3.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404    1.1586    0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092    1.1735   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1584    1.2384   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629    1.3276    0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461    2.7468    1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721    0.2567    1.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899   -1.0638    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8193   -1.3285    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642   -0.2650    0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1606   -0.5269    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1921   -1.6363   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6759   -1.4297   -2.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518   -2.1158   -1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0639   -2.9424    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5822   -0.9907   -1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9405    0.3449   -1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0021    0.6625   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9656    1.0599    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2754    1.9035   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8003    1.8747   -0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423    1.1306    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9181    1.8806    1.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2645   -2.2250    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6288   -1.7161    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8763   -0.5009    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4616   -0.4845   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5139   -2.2525   -2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0116   -2.3543   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4419    0.4000   -2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185    1.1856   -3.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9706   -0.3538   -4.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136   -0.3091   -4.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0121   -2.3365   -1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141   -1.0706   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0853   -0.1123    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389    2.0886    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573    2.5813   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7137    2.9726    1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764   -1.0585    3.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868   -1.6383    2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803   -1.6717    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507   -1.3916    3.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    0.5229    3.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317    2.0723    3.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273    1.1692    3.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    2.2305    1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366    2.0743   -1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6366    0.3332   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5023    2.1817   -1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929    0.4334   -1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    3.3717    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2550   -1.1188    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035   -1.8473    1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1946   -2.2969    0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040   -1.5475   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464   -0.4810    1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200   -1.0206    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7159   -2.5316   -0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4652   -1.4901   -3.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343   -2.3220   -2.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715   -0.5642   -2.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6770   -2.7909   -2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3449   -3.9781   -0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2854   -3.0175    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9380   -2.4402    0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2929   -0.9336   -0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2173   -1.1407   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7861    1.1011   -1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4534    0.5672   -2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7518    2.0725    1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0110    0.8750    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7074    0.3652    1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437    2.8177   -0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4561    2.2088   -1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4369    2.9211   -0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578    1.4083   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    2.7581    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    2.0624    2.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081    1.1854    2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
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 39 99  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₆H₆₀O₃

Average Molecular Weight

540.8598

Monoisotopic Molecular Weight

540.454245786

IUPAC Name

4-({[(3E)-2-hydroxyhex-3-en-2-yl]oxy}methyl)-4,6a,6b,8a,11,12,14b-heptamethyl-docosahydropicen-3-one

Traditional Name

4-({[(3E)-2-hydroxyhex-3-en-2-yl]oxy}methyl)-4,6a,6b,8a,11,12,14b-heptamethyl-hexadecahydropicen-3-one

CAS Registry Number

189156-40-9

SMILES

CC\C=C\C(C)(O)OCC1(C)C2CCC3(C)C(CCC4C5C(C)C(C)CCC5(C)CCC34C)C2(C)CCC1=O

InChI Identifier

InChI=1S/C36H60O3/c1-10-11-17-36(9,38)39-23-33(6)27-15-20-35(8)28(32(27,5)19-16-29(33)37)13-12-26-30-25(3)24(2)14-18-31(30,4)21-22-34(26,35)7/h11,17,24-28,30,38H,10,12-16,18-23H2,1-9H3/b17-11+

InChI Key

UQBFECUQCTWGFC-GZTJUZNOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid
Hemiketal
Cyclic ketone
Ketone
Hemiacetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030896)

Source

Endogenous

Endogenous (HMDB: HMDB0030896)

Plant

Plant (HMDB: HMDB0030896)

Animal

Animal (HMDB: HMDB0030896)

Exogenous

Food

Food (HMDB: HMDB0030896)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0030896)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0030896)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0030896)

Lipid metabolism pathway (HMDB: HMDB0030896)

Cellular process

Cell signaling (HMDB: HMDB0030896)

Biochemical process

Lipid transport (HMDB: HMDB0030896)

Role

Biological role

Energy source (HMDB: HMDB0030896)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030896)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	170 - 171 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	9.0e-06 g/L	ALOGPS
logP	6.82	ALOGPS
logP	9.17	ChemAxon
logS	-7.8	ALOGPS
pKa (Strongest Acidic)	11.96	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	162.32 m³·mol⁻¹	ChemAxon
Polarizability	67.64 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	229.463	31661259
DarkChem	[M-H]-	220.146	31661259
DeepCCS	[M-2H]-	267.203	30932474
DeepCCS	[M+Na]+	242.627	30932474
AllCCS	[M+H]+	246.6	32859911
AllCCS	[M+H-H2O]+	245.5	32859911
AllCCS	[M+NH4]+	247.7	32859911
AllCCS	[M+Na]+	247.9	32859911
AllCCS	[M-H]-	213.3	32859911
AllCCS	[M+Na-2H]-	216.9	32859911
AllCCS	[M+HCOO]-	221.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Momordicilin	CC\C=C\C(C)(O)OCC1(C)C2CCC3(C)C(CCC4C5C(C)C(C)CCC5(C)CCC34C)C2(C)CCC1=O	3167.4	Standard polar	33892256
Momordicilin	CC\C=C\C(C)(O)OCC1(C)C2CCC3(C)C(CCC4C5C(C)C(C)CCC5(C)CCC34C)C2(C)CCC1=O	3925.3	Standard non polar	33892256
Momordicilin	CC\C=C\C(C)(O)OCC1(C)C2CCC3(C)C(CCC4C5C(C)C(C)CCC5(C)CCC34C)C2(C)CCC1=O	4066.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Momordicilin,1TMS,isomer #1	CC/C=C/C(C)(OCC1(C)C(=O)CCC2(C)C1CCC1(C)C2CCC2C3C(C)C(C)CCC3(C)CCC21C)O[Si](C)(C)C	4106.9	Semi standard non polar	33892256
Momordicilin,1TMS,isomer #2	CC/C=C/C(C)(O)OCC1(C)C(O[Si](C)(C)C)=CCC2(C)C1CCC1(C)C2CCC2C3C(C)C(C)CCC3(C)CCC21C	4052.2	Semi standard non polar	33892256
Momordicilin,2TMS,isomer #1	CC/C=C/C(C)(OCC1(C)C(O[Si](C)(C)C)=CCC2(C)C1CCC1(C)C2CCC2C3C(C)C(C)CCC3(C)CCC21C)O[Si](C)(C)C	4080.2	Semi standard non polar	33892256
Momordicilin,2TMS,isomer #1	CC/C=C/C(C)(OCC1(C)C(O[Si](C)(C)C)=CCC2(C)C1CCC1(C)C2CCC2C3C(C)C(C)CCC3(C)CCC21C)O[Si](C)(C)C	3739.2	Standard non polar	33892256
Momordicilin,1TBDMS,isomer #1	CC/C=C/C(C)(OCC1(C)C(=O)CCC2(C)C1CCC1(C)C2CCC2C3C(C)C(C)CCC3(C)CCC21C)O[Si](C)(C)C(C)(C)C	4330.3	Semi standard non polar	33892256
Momordicilin,1TBDMS,isomer #2	CC/C=C/C(C)(O)OCC1(C)C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C1CCC1(C)C2CCC2C3C(C)C(C)CCC3(C)CCC21C	4277.5	Semi standard non polar	33892256
Momordicilin,2TBDMS,isomer #1	CC/C=C/C(C)(OCC1(C)C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C1CCC1(C)C2CCC2C3C(C)C(C)CCC3(C)CCC21C)O[Si](C)(C)C(C)(C)C	4531.8	Semi standard non polar	33892256
Momordicilin,2TBDMS,isomer #1	CC/C=C/C(C)(OCC1(C)C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C1CCC1(C)C2CCC2C3C(C)C(C)CCC3(C)CCC21C)O[Si](C)(C)C(C)(C)C	4114.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicilin GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ta-6101090000-1ab622b377fc5e5a471d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicilin GC-MS (1 TMS) - 70eV, Positive	splash10-007t-6202090000-d2f30c866875c17cdd95	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicilin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicilin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicilin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicilin GC-MS ("Momordicilin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicilin 10V, Positive-QTOF	splash10-00bd-7000790000-c5384dde9bdc16885791	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicilin 20V, Positive-QTOF	splash10-002f-9001520000-c230ca087f79b5b37f2b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicilin 40V, Positive-QTOF	splash10-0pb9-9213110000-8a1bd543f382f3387677	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicilin 10V, Negative-QTOF	splash10-000b-9200150000-4f4594bb9e5e1fa1bb99	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicilin 20V, Negative-QTOF	splash10-014j-9700110000-e51a4f727ee3c97193aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicilin 40V, Negative-QTOF	splash10-0002-9001100000-b1575dbac21c098324eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicilin 10V, Positive-QTOF	splash10-00dl-2010590000-a79b5463bdb89e540fcb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicilin 20V, Positive-QTOF	splash10-056r-5230900000-8893e3dab8325f92c650	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicilin 40V, Positive-QTOF	splash10-0bvl-9660200000-113a9ee365b43db1b8f9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicilin 10V, Negative-QTOF	splash10-00di-1000090000-4cd3e28f3205a6d33fda	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicilin 20V, Negative-QTOF	splash10-000f-0000950000-bca15423e20dec4819a6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicilin 40V, Negative-QTOF	splash10-052b-9104710000-a08a83d04e28d2f5350a	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002860

KNApSAcK ID

C00057186

Chemspider ID

35013280

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Momordicilin

METLIN ID

Not Available

PubChem Compound

131751092

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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Showing metabocard for Momordicilin (HMDB0030896)

MOL for HMDB0030896 (Momordicilin)

3D MOL for HMDB0030896 (Momordicilin)

3D SDF for HMDB0030896 (Momordicilin)

3D-SDF for HMDB0030896 (Momordicilin)

PDB for HMDB0030896 (Momordicilin)

3D PDB for HMDB0030896 (Momordicilin)

SMILES for HMDB0030896 (Momordicilin)

INCHI for HMDB0030896 (Momordicilin)

Structure for HMDB0030896 (Momordicilin)

3D Structure for HMDB0030896 (Momordicilin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra