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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:37:43 UTC

Update Date

2022-03-07 02:54:13 UTC

HMDB ID

HMDB0034726

Secondary Accession Numbers

HMDB34726

Metabolite Identification

Common Name

Momordicinin

Description

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

Structure

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


  Mrv0541 05061308022D          

 32 37  0  0  1  0            999 V2000
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    4.2945   -2.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945   -3.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799   -3.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 30  2  0  0  0  0
 24 32  1  0  0  0  0
 24 31  1  0  0  0  0
M  END

HMDB0034726
     RDKit          3D
Momordicinin
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M  END


  Mrv0541 05061308022D          

 32 37  0  0  1  0            999 V2000
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 24 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034726

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC23COC4(C=CC5C6(C)CCC(=O)C(C)(C)C6CCC5(C)C4(C)CC2)C3C1C

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O2/c1-19-8-14-29-17-16-28(7)27(6)13-9-21-25(3,4)23(31)11-12-26(21,5)22(27)10-15-30(28,32-18-29)24(29)20(19)2/h10,15,19-22,24H,8-9,11-14,16-18H2,1-7H3

> <INCHI_KEY>
PKMBOLUTQNQQBP-UHFFFAOYSA-N

> <FORMULA>
C30H46O2

> <MOLECULAR_WEIGHT>
438.685

> <EXACT_MASS>
438.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
53.189186252455414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-15-en-10-one

> <ALOGPS_LOGP>
5.64

> <JCHEM_LOGP>
6.952792181666665

> <ALOGPS_LOGS>
-7.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.915882722137045

> <JCHEM_PKA_STRONGEST_BASIC>
-4.203642211167734

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
130.9868

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-15-en-10-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0034726
     RDKit          3D
Momordicinin
 78 83  0  0  0  0  0  0  0  0999 V2000
   -5.5379    2.5761    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7563    1.3257    0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4732    0.1747    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8086   -1.0902    0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3393   -1.1102    0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541   -2.2703   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722   -2.3750   -0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411   -1.0088   -0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329   -0.7096   -2.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633   -1.1001   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800   -2.5296   -1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668   -0.2762   -1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774    0.4964   -1.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939   -0.0362   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    0.9624   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958    2.3826   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8409    0.6639   -1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286    1.1017    1.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684    1.9577    1.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    0.2882    2.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830    0.0857    1.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986   -0.5963    0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787   -2.0420    0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -0.5728    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8175    0.8478    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4894    1.0707    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282   -0.0971    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -0.7869    1.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6091   -1.0754    1.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7575    0.1662   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3179    1.4071    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844    2.5200   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9382    3.4971    0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0891    2.5071   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3564    2.6788    1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8573    1.1131    1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4772    0.2949   -0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5115    0.1640    0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0766   -1.2177    1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2360   -1.9964    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285   -2.3525   -1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1649   -3.1986    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647   -2.6458    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991   -3.1181   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960   -1.2564   -2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359    0.3378   -2.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297   -1.0855   -3.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770   -2.7064   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526   -2.6900   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662   -3.2832   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644    0.4574   -2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934   -0.9002   -2.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    0.5248   -2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531    1.5963   -1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -0.9075   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1015    2.9940   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    2.4652   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672    2.8063   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5343    1.5001   -1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5505    0.5228   -2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2424   -0.2753   -0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1405   -0.6250    2.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323    0.8308    3.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891    1.0133    2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449   -0.6278    2.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119   -2.3159    0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910   -2.1389    1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610   -2.7376    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   -1.1805    1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318    1.7171    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990    2.0585    0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327   -0.3386    2.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6372   -2.0648    2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0264    0.1229   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311    1.7526    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608    2.6317   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813    3.4824   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556    2.2435   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 31  2  1  0
 29  5  1  0
 30  5  1  0
 27  8  1  0
 24 10  1  0
 22 14  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 11 48  1  0
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 11 50  1  0
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 29 72  1  0
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 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
M  END

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  O   UNK     0       8.029  -3.113   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.016  -4.615   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.016  -6.153   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.682  -6.935   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.336  -6.153   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.002  -6.935   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.002  -8.461   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.336  -9.242   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.682  -8.461   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.685  -3.089   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.685  -4.615   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.351  -3.846   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.351  -2.295   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.685  -1.538   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.019  -2.295   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.019  -3.846   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.682  -3.846   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.336  -4.615   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.351  -6.935   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.685  -6.153   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.668  -6.153   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -6.935   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -8.461   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.668  -9.242   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.101  -7.740   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.682  -5.420   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.002  -5.396   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.016  -1.538   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.685   0.000   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.000  -9.242   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.911 -10.577   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.437 -10.577   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1   17   12    3                                             
CONECT    3    2    4   19   25                                             
CONECT    4    3    9    5   26                                             
CONECT    5    4    6   18                                                  
CONECT    6    5   21    7   27                                             
CONECT    7    6   24    8                                                  
CONECT    8    7    9                                                       
CONECT    9    4    8                                                       
CONECT   10    1   11                                                       
CONECT   11   10   20   16   12                                             
CONECT   12    2   11   13                                                  
CONECT   13   12   14   28                                                  
CONECT   14   13   15   29                                                  
CONECT   15   14   16                                                       
CONECT   16   11   15                                                       
CONECT   17    2   18                                                       
CONECT   18    5   17                                                       
CONECT   19    3   20                                                       
CONECT   20   11   19                                                       
CONECT   21    6   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24    7   23   32   31                                             
CONECT   25    3                                                            
CONECT   26    4                                                            
CONECT   27    6                                                            
CONECT   28   13                                                            
CONECT   29   14                                                            
CONECT   30   23                                                            
CONECT   31   24                                                            
CONECT   32   24                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   74    0
END

COMPND    HMDB0034726
HETATM    1  C1  UNL     1      -5.538   2.576   0.543  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.756   1.326   0.839  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.473   0.175   0.128  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.809  -1.090   0.584  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.339  -1.110   0.471  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.854  -2.270  -0.315  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.372  -2.375  -0.485  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.741  -1.009  -0.822  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.233  -0.710  -2.232  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.763  -1.100  -0.838  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.080  -2.530  -1.163  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.367  -0.276  -1.955  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.577   0.496  -1.660  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.494  -0.036  -0.582  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.561   0.962  -0.345  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.196   2.383  -0.808  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.841   0.664  -1.154  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.029   1.102   1.041  1.00  0.00           C  
HETATM   19  O1  UNL     1       5.868   1.958   1.269  1.00  0.00           O  
HETATM   20  C19 UNL     1       4.561   0.288   2.167  1.00  0.00           C  
HETATM   21  C20 UNL     1       3.083   0.086   1.912  1.00  0.00           C  
HETATM   22  C21 UNL     1       2.799  -0.596   0.602  1.00  0.00           C  
HETATM   23  C22 UNL     1       3.279  -2.042   0.851  1.00  0.00           C  
HETATM   24  C23 UNL     1       1.293  -0.573   0.451  1.00  0.00           C  
HETATM   25  C24 UNL     1       0.818   0.848   0.518  1.00  0.00           C  
HETATM   26  C25 UNL     1      -0.489   1.071   0.389  1.00  0.00           C  
HETATM   27  C26 UNL     1      -1.328  -0.097   0.195  1.00  0.00           C  
HETATM   28  O2  UNL     1      -1.334  -0.787   1.426  1.00  0.00           O  
HETATM   29  C27 UNL     1      -2.609  -1.075   1.788  1.00  0.00           C  
HETATM   30  C28 UNL     1      -2.757   0.166  -0.157  1.00  0.00           C  
HETATM   31  C29 UNL     1      -3.318   1.407   0.448  1.00  0.00           C  
HETATM   32  C30 UNL     1      -3.184   2.520  -0.593  1.00  0.00           C  
HETATM   33  H1  UNL     1      -4.938   3.497   0.582  1.00  0.00           H  
HETATM   34  H2  UNL     1      -6.089   2.507  -0.436  1.00  0.00           H  
HETATM   35  H3  UNL     1      -6.356   2.679   1.311  1.00  0.00           H  
HETATM   36  H4  UNL     1      -4.857   1.113   1.932  1.00  0.00           H  
HETATM   37  H5  UNL     1      -5.477   0.295  -0.957  1.00  0.00           H  
HETATM   38  H6  UNL     1      -6.512   0.164   0.560  1.00  0.00           H  
HETATM   39  H7  UNL     1      -5.077  -1.218   1.673  1.00  0.00           H  
HETATM   40  H8  UNL     1      -5.236  -1.996   0.089  1.00  0.00           H  
HETATM   41  H9  UNL     1      -3.429  -2.353  -1.271  1.00  0.00           H  
HETATM   42  H10 UNL     1      -3.165  -3.199   0.254  1.00  0.00           H  
HETATM   43  H11 UNL     1      -0.965  -2.646   0.512  1.00  0.00           H  
HETATM   44  H12 UNL     1      -1.199  -3.118  -1.276  1.00  0.00           H  
HETATM   45  H13 UNL     1      -2.196  -1.256  -2.458  1.00  0.00           H  
HETATM   46  H14 UNL     1      -1.436   0.338  -2.433  1.00  0.00           H  
HETATM   47  H15 UNL     1      -0.530  -1.085  -3.005  1.00  0.00           H  
HETATM   48  H16 UNL     1       0.577  -2.706  -2.167  1.00  0.00           H  
HETATM   49  H17 UNL     1       2.153  -2.690  -1.414  1.00  0.00           H  
HETATM   50  H18 UNL     1       0.666  -3.283  -0.501  1.00  0.00           H  
HETATM   51  H19 UNL     1       0.564   0.457  -2.252  1.00  0.00           H  
HETATM   52  H20 UNL     1       1.493  -0.900  -2.892  1.00  0.00           H  
HETATM   53  H21 UNL     1       3.202   0.525  -2.610  1.00  0.00           H  
HETATM   54  H22 UNL     1       2.353   1.596  -1.527  1.00  0.00           H  
HETATM   55  H23 UNL     1       4.017  -0.908  -1.096  1.00  0.00           H  
HETATM   56  H24 UNL     1       5.101   2.994  -0.506  1.00  0.00           H  
HETATM   57  H25 UNL     1       4.153   2.465  -1.896  1.00  0.00           H  
HETATM   58  H26 UNL     1       3.367   2.806  -0.247  1.00  0.00           H  
HETATM   59  H27 UNL     1       6.534   1.500  -1.007  1.00  0.00           H  
HETATM   60  H28 UNL     1       5.551   0.523  -2.197  1.00  0.00           H  
HETATM   61  H29 UNL     1       6.242  -0.275  -0.692  1.00  0.00           H  
HETATM   62  H30 UNL     1       5.141  -0.625   2.277  1.00  0.00           H  
HETATM   63  H31 UNL     1       4.632   0.831   3.133  1.00  0.00           H  
HETATM   64  H32 UNL     1       2.589   1.013   2.125  1.00  0.00           H  
HETATM   65  H33 UNL     1       2.745  -0.628   2.726  1.00  0.00           H  
HETATM   66  H34 UNL     1       4.012  -2.316   0.034  1.00  0.00           H  
HETATM   67  H35 UNL     1       3.891  -2.139   1.772  1.00  0.00           H  
HETATM   68  H36 UNL     1       2.461  -2.738   0.964  1.00  0.00           H  
HETATM   69  H37 UNL     1       0.937  -1.180   1.329  1.00  0.00           H  
HETATM   70  H38 UNL     1       1.432   1.717   0.661  1.00  0.00           H  
HETATM   71  H39 UNL     1      -0.899   2.058   0.427  1.00  0.00           H  
HETATM   72  H40 UNL     1      -3.033  -0.339   2.500  1.00  0.00           H  
HETATM   73  H41 UNL     1      -2.637  -2.065   2.288  1.00  0.00           H  
HETATM   74  H42 UNL     1      -3.026   0.123  -1.206  1.00  0.00           H  
HETATM   75  H43 UNL     1      -2.731   1.753   1.326  1.00  0.00           H  
HETATM   76  H44 UNL     1      -4.161   2.632  -1.108  1.00  0.00           H  
HETATM   77  H45 UNL     1      -2.881   3.482  -0.119  1.00  0.00           H  
HETATM   78  H46 UNL     1      -2.456   2.244  -1.390  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   31   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   29   30
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   10   27
CONECT    9   45   46   47
CONECT   10   11   12   24
CONECT   11   48   49   50
CONECT   12   13   51   52
CONECT   13   14   53   54
CONECT   14   15   22   55
CONECT   15   16   17   18
CONECT   16   56   57   58
CONECT   17   59   60   61
CONECT   18   19   19   20
CONECT   20   21   62   63
CONECT   21   22   64   65
CONECT   22   23   24
CONECT   23   66   67   68
CONECT   24   25   69
CONECT   25   26   26   70
CONECT   26   27   71
CONECT   27   28   30
CONECT   28   29
CONECT   29   72   73
CONECT   30   31   74
CONECT   31   32   75
CONECT   32   76   77   78
END

HMDB0034726
     RDKit          3D
Momordicinin
 78 83  0  0  0  0  0  0  0  0999 V2000
   -5.5379    2.5761    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7563    1.3257    0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4732    0.1747    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8086   -1.0902    0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3393   -1.1102    0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541   -2.2703   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722   -2.3750   -0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411   -1.0088   -0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329   -0.7096   -2.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633   -1.1001   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800   -2.5296   -1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668   -0.2762   -1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774    0.4964   -1.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939   -0.0362   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    0.9624   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958    2.3826   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8409    0.6639   -1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286    1.1017    1.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684    1.9577    1.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    0.2882    2.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830    0.0857    1.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986   -0.5963    0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787   -2.0420    0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -0.5728    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8175    0.8478    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4894    1.0707    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282   -0.0971    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -0.7869    1.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6091   -1.0754    1.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7575    0.1662   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3179    1.4071    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844    2.5200   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9382    3.4971    0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0891    2.5071   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3564    2.6788    1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8573    1.1131    1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4772    0.2949   -0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5115    0.1640    0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0766   -1.2177    1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2360   -1.9964    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285   -2.3525   -1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1649   -3.1986    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647   -2.6458    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991   -3.1181   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960   -1.2564   -2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359    0.3378   -2.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297   -1.0855   -3.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770   -2.7064   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526   -2.6900   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662   -3.2832   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644    0.4574   -2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934   -0.9002   -2.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    0.5248   -2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531    1.5963   -1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -0.9075   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1015    2.9940   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    2.4652   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672    2.8063   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5343    1.5001   -1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5505    0.5228   -2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2424   -0.2753   -0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1405   -0.6250    2.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323    0.8308    3.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891    1.0133    2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449   -0.6278    2.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119   -2.3159    0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910   -2.1389    1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610   -2.7376    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   -1.1805    1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318    1.7171    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990    2.0585    0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327   -0.3386    2.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6372   -2.0648    2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0264    0.1229   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311    1.7526    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608    2.6317   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813    3.4824   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556    2.2435   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 31  2  1  0
 29  5  1  0
 30  5  1  0
 27  8  1  0
 24 10  1  0
 22 14  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 11 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 17 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
13b,28-Epoxy-11-ursen-3-one	HMDB

Chemical Formula

C₃₀H₄₆O₂

Average Molecular Weight

438.685

Monoisotopic Molecular Weight

438.349780716

IUPAC Name

4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-15-en-10-one

Traditional Name

4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-15-en-10-one

CAS Registry Number

128529-78-2

SMILES

CC1CCC23COC4(C=CC5C6(C)CCC(=O)C(C)(C)C6CCC5(C)C4(C)CC2)C3C1C

InChI Identifier

InChI=1S/C30H46O2/c1-19-8-14-29-17-16-28(7)27(6)13-9-21-25(3,4)23(31)11-12-26(21,5)22(27)10-15-30(28,32-18-29)24(29)20(19)2/h10,15,19-22,24H,8-9,11-14,16-18H2,1-7H3

InChI Key

PKMBOLUTQNQQBP-UHFFFAOYSA-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
Oxepane
Tetrahydrofuran
Cyclic ketone
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034726)

Source

Endogenous

Endogenous (HMDB: HMDB0034726)

Plant

Plant (HMDB: HMDB0034726)
Cucurbitaceae (HMDB: HMDB0034726)

Animal

Animal (HMDB: HMDB0034726)

Exogenous

Food

Food (HMDB: HMDB0034726)

Gourd

Bitter gourd (FooDB: FOOD00115)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0034726)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034726)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034726)

Lipid metabolism pathway (HMDB: HMDB0034726)

Cellular process

Cell signaling (HMDB: HMDB0034726)

Biochemical process

Lipid transport (HMDB: HMDB0034726)

Role

Biological role

Energy source (HMDB: HMDB0034726)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034726)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	146 - 147 °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	1.1e-05 g/L	ALOGPS
logP	5.64	ALOGPS
logP	6.95	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	19.92	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	130.99 m³·mol⁻¹	ChemAxon
Polarizability	53.19 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	204.303	31661259
DarkChem	[M-H]-	197.192	31661259
DeepCCS	[M-2H]-	243.64	30932474
DeepCCS	[M+Na]+	218.826	30932474
AllCCS	[M+H]+	211.1	32859911
AllCCS	[M+H-H2O]+	209.3	32859911
AllCCS	[M+NH4]+	212.8	32859911
AllCCS	[M+Na]+	213.3	32859911
AllCCS	[M-H]-	210.0	32859911
AllCCS	[M+Na-2H]-	211.7	32859911
AllCCS	[M+HCOO]-	213.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Momordicinin	CC1CCC23COC4(C=CC5C6(C)CCC(=O)C(C)(C)C6CCC5(C)C4(C)CC2)C3C1C	3673.7	Standard polar	33892256
Momordicinin	CC1CCC23COC4(C=CC5C6(C)CCC(=O)C(C)(C)C6CCC5(C)C4(C)CC2)C3C1C	3282.6	Standard non polar	33892256
Momordicinin	CC1CCC23COC4(C=CC5C6(C)CCC(=O)C(C)(C)C6CCC5(C)C4(C)CC2)C3C1C	3523.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Momordicinin,1TMS,isomer #1	CC1CCC23CCC4(C)C5(C)CCC6C(C)(C)C(O[Si](C)(C)C)=CCC6(C)C5C=CC4(OC2)C3C1C	3467.0	Semi standard non polar	33892256
Momordicinin,1TMS,isomer #1	CC1CCC23CCC4(C)C5(C)CCC6C(C)(C)C(O[Si](C)(C)C)=CCC6(C)C5C=CC4(OC2)C3C1C	3199.5	Standard non polar	33892256
Momordicinin,1TBDMS,isomer #1	CC1CCC23CCC4(C)C5(C)CCC6C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC6(C)C5C=CC4(OC2)C3C1C	3701.9	Semi standard non polar	33892256
Momordicinin,1TBDMS,isomer #1	CC1CCC23CCC4(C)C5(C)CCC6C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC6(C)C5C=CC4(OC2)C3C1C	3413.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicinin GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-1243900000-e39c0e00d7261fde1118	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicinin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Momordicinin 10V, Positive-QTOF	splash10-000i-0000900000-bc4243b8739af3bc7df0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicinin 20V, Positive-QTOF	splash10-0080-3168900000-d394602ac8acbde3f0fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicinin 40V, Positive-QTOF	splash10-067r-6149400000-89c506d8cc16f15687fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicinin 10V, Negative-QTOF	splash10-000i-0000900000-302a0179801321da032d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicinin 20V, Negative-QTOF	splash10-000i-0000900000-fbb103feddc674a978ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicinin 40V, Negative-QTOF	splash10-0ab9-4224900000-01d6dd2fc9c5a35a2b16	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicinin 10V, Negative-QTOF	splash10-000i-0000900000-c5b5a44330ecbfcc21f4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicinin 20V, Negative-QTOF	splash10-000i-0000900000-c5b5a44330ecbfcc21f4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicinin 40V, Negative-QTOF	splash10-000i-0000900000-678806128813dd0e8b5a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicinin 10V, Positive-QTOF	splash10-000i-0000900000-04a0c1350ddaffc4ce9f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicinin 20V, Positive-QTOF	splash10-0079-0371900000-03d774490b33d9859647	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicinin 40V, Positive-QTOF	splash10-0g4r-3690300000-ae3ac29d82b5d0e2adbb	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

FDB013263

KNApSAcK ID

Not Available

Chemspider ID

35013781

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Momordicinin

METLIN ID

Not Available

PubChem Compound

14526924

PDB ID

Not Available

ChEBI ID

190390

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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Momordicinin (HMDB0034726)

MOL for HMDB0034726 (Momordicinin)

3D MOL for HMDB0034726 (Momordicinin)

3D SDF for HMDB0034726 (Momordicinin)

3D-SDF for HMDB0034726 (Momordicinin)

PDB for HMDB0034726 (Momordicinin)

3D PDB for HMDB0034726 (Momordicinin)

SMILES for HMDB0034726 (Momordicinin)

INCHI for HMDB0034726 (Momordicinin)

Structure for HMDB0034726 (Momordicinin)

3D Structure for HMDB0034726 (Momordicinin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra