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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:51:30 UTC

Update Date

2022-03-07 02:54:17 UTC

HMDB ID

HMDB0034927

Secondary Accession Numbers

HMDB34927

Metabolite Identification

Common Name

Cucurbitacin B

Description

Cucurbitacin B belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions. Based on a literature review a small amount of articles have been published on Cucurbitacin B.

Structure

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


  Mrv0541 02241215552D          

 40 43  0  0  0  0            999 V2000
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   -0.7513   -0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7513    0.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648    1.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
M  END

HMDB0034927
     RDKit          3D
Cucurbitacin B
 86 89  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241215552D          

 40 43  0  0  0  0            999 V2000
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   -4.3235   -1.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0370   -2.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337    1.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813    1.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486    1.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636    1.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337    2.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486    2.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    1.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935    1.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    1.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935    0.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    1.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3234    1.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370    1.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3234    2.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 12 13  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 31  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034927

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+

> <INCHI_KEY>
IXQKXEUSCPEQRD-OUKQBFOZSA-N

> <FORMULA>
C32H46O8

> <MOLECULAR_WEIGHT>
558.7028

> <EXACT_MASS>
558.319268448

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
60.68951202552002

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-6-{4,13-dihydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.1330849993333327

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.490311222689868

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.802778313685344

> <JCHEM_PKA_STRONGEST_BASIC>
-2.883865598695122

> <JCHEM_POLAR_SURFACE_AREA>
138.20000000000002

> <JCHEM_REFRACTIVITY>
151.0433

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cucurbitacin B

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034927
     RDKit          3D
Cucurbitacin B
 86 89  0  0  0  0  0  0  0  0999 V2000
    4.5571    3.9841   -2.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012    2.9449   -1.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299    2.6827   -1.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6061    2.2032   -1.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549    1.2231   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162    1.8545    0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9810    0.7534   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7432    0.0506   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0129   -0.6217    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198   -1.7716   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964   -2.1763   -1.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379   -2.4705    0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0672   -3.8882    0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4517   -0.0522   -1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0223    3.3868   -1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3210   -0.3553    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412   -1.5447    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169   -1.0110   -1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5147    1.3834    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0372   -0.2917    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148    0.8215   -1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028   -0.3207   -1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1036   -0.1900    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9208   -4.4117   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1363   -3.8354    1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -4.5057    1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643   -1.0417    2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677   -3.3948   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086   -4.5352    1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879   -3.2293    3.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772   -3.7345    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1317   -2.2969    2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660   -4.2703   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321   -3.4880   -0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878   -3.1532   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -1.6874    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8888   -2.0021   -1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3002   -1.7696   -1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760   -0.1300   -2.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395    2.1840    0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897    1.7902    2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6506    0.2018    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1439    1.1113    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9996    2.0527    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3004    2.9128   -3.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111    1.9072   -3.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3539    1.1574   -2.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042    2.9717   -2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9885    4.0949   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851    3.9923   -2.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029    1.2847    2.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180   -0.3451    2.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949   -0.0243    2.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2778    0.1393    0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238   -0.5512    2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267   -0.3379   -1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210   -1.7500   -2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999   -0.2815   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
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  8  9  2  0
  9 10  1  0
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  1 41  1  0
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  6 44  1  0
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 38 82  1  0
 38 83  1  0
 40 84  1  0
 40 85  1  0
 40 86  1  0
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      -1.241  -2.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.402  -0.805   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.063  -1.279   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.969  -0.035   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.063   1.213   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.402   0.735   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.241   2.267   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.509  -0.035   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.734   1.505   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.069   0.735   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.401   1.505   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.401  -0.035   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.069  -0.805   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.734  -1.575   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.734  -3.114   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.069  -3.884   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.401  -3.114   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.401  -1.575   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.736  -0.805   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.071  -1.575   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -9.402  -0.805   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.745  -5.062   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.736  -3.884   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.726  -5.062   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.071  -3.114   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -9.402  -3.884   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.063   2.753   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.272   3.522   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.397   3.522   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.732   2.753   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.063   4.292   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.397   5.062   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.067   3.522   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.401   2.753   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.736   3.522   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.401   1.213   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.736   1.983   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.070   2.753   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.402   1.983   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.070   4.292   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6   14                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6   27                                                  
CONECT    6    2    5    7    9                                             
CONECT    7    6                                                            
CONECT    8    4                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10                                                            
CONECT   12   13                                                            
CONECT   13   10   12   14   18                                             
CONECT   14    2   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   13   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   17   22   24   25                                             
CONECT   24   23                                                            
CONECT   25   20   23   26                                                  
CONECT   26   25                                                            
CONECT   27    5   28   29   31                                             
CONECT   28   27                                                            
CONECT   29   27   30   32                                                  
CONECT   30   29   33                                                       
CONECT   31   27                                                            
CONECT   32   29                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

COMPND    HMDB0034927
HETATM    1  C1  UNL     1       4.557   3.984  -2.928  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.501   2.945  -1.859  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.430   2.683  -1.241  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.606   2.203  -1.473  1.00  0.00           O  
HETATM    5  C3  UNL     1       5.555   1.223  -0.465  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.116   1.854   0.860  1.00  0.00           C  
HETATM    7  C5  UNL     1       6.981   0.753  -0.241  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.743   0.051  -0.803  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.013  -0.622   0.104  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.220  -1.772  -0.239  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.196  -2.176  -1.413  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.438  -2.471   0.790  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.067  -3.888   0.861  1.00  0.00           C  
HETATM   14  O4  UNL     1       2.545  -1.981   2.061  1.00  0.00           O  
HETATM   15  C11 UNL     1       1.008  -2.715   0.423  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.349  -3.441   1.576  1.00  0.00           C  
HETATM   17  O5  UNL     1       0.997  -3.274   2.787  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.049  -2.871   1.694  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.219  -2.150   0.388  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.455  -3.282  -0.629  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.380  -1.212   0.324  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.976  -1.330  -1.029  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.452  -0.052  -1.617  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.514   1.073  -1.023  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.092   1.212   0.379  1.00  0.00           C  
HETATM   26  C21 UNL     1      -4.375   1.243   1.190  1.00  0.00           C  
HETATM   27  C22 UNL     1      -5.511   1.920   0.452  1.00  0.00           C  
HETATM   28  O6  UNL     1      -6.327   2.623   1.334  1.00  0.00           O  
HETATM   29  C23 UNL     1      -5.084   2.779  -0.673  1.00  0.00           C  
HETATM   30  O7  UNL     1      -5.557   3.876  -0.814  1.00  0.00           O  
HETATM   31  C24 UNL     1      -4.048   2.299  -1.668  1.00  0.00           C  
HETATM   32  C25 UNL     1      -4.676   2.029  -3.000  1.00  0.00           C  
HETATM   33  C26 UNL     1      -3.022   3.387  -1.809  1.00  0.00           C  
HETATM   34  C27 UNL     1      -2.174   0.143   0.888  1.00  0.00           C  
HETATM   35  C28 UNL     1      -2.342   0.202   2.420  1.00  0.00           C  
HETATM   36  C29 UNL     1      -0.748   0.616   0.680  1.00  0.00           C  
HETATM   37  O8  UNL     1      -0.526   1.741   0.238  1.00  0.00           O  
HETATM   38  C30 UNL     1       0.321  -0.355   1.042  1.00  0.00           C  
HETATM   39  C31 UNL     1       0.141  -1.545   0.162  1.00  0.00           C  
HETATM   40  C32 UNL     1       0.317  -1.011  -1.246  1.00  0.00           C  
HETATM   41  H1  UNL     1       5.511   3.866  -3.456  1.00  0.00           H  
HETATM   42  H2  UNL     1       4.593   4.968  -2.395  1.00  0.00           H  
HETATM   43  H3  UNL     1       3.670   3.980  -3.568  1.00  0.00           H  
HETATM   44  H4  UNL     1       5.566   2.855   0.986  1.00  0.00           H  
HETATM   45  H5  UNL     1       5.457   1.232   1.715  1.00  0.00           H  
HETATM   46  H6  UNL     1       4.014   1.978   0.905  1.00  0.00           H  
HETATM   47  H7  UNL     1       7.515   1.383   0.502  1.00  0.00           H  
HETATM   48  H8  UNL     1       7.037  -0.292   0.116  1.00  0.00           H  
HETATM   49  H9  UNL     1       7.515   0.821  -1.195  1.00  0.00           H  
HETATM   50  H10 UNL     1       4.703  -0.321  -1.817  1.00  0.00           H  
HETATM   51  H11 UNL     1       4.104  -0.190   1.105  1.00  0.00           H  
HETATM   52  H12 UNL     1       2.921  -4.412  -0.107  1.00  0.00           H  
HETATM   53  H13 UNL     1       4.136  -3.835   1.058  1.00  0.00           H  
HETATM   54  H14 UNL     1       2.593  -4.506   1.635  1.00  0.00           H  
HETATM   55  H15 UNL     1       2.664  -1.042   2.200  1.00  0.00           H  
HETATM   56  H16 UNL     1       0.968  -3.395  -0.463  1.00  0.00           H  
HETATM   57  H17 UNL     1       0.309  -4.535   1.385  1.00  0.00           H  
HETATM   58  H18 UNL     1       0.388  -3.229   3.560  1.00  0.00           H  
HETATM   59  H19 UNL     1      -1.777  -3.734   1.707  1.00  0.00           H  
HETATM   60  H20 UNL     1      -1.132  -2.297   2.597  1.00  0.00           H  
HETATM   61  H21 UNL     1      -1.066  -4.270  -0.225  1.00  0.00           H  
HETATM   62  H22 UNL     1      -2.532  -3.488  -0.779  1.00  0.00           H  
HETATM   63  H23 UNL     1      -0.888  -3.153  -1.554  1.00  0.00           H  
HETATM   64  H24 UNL     1      -3.143  -1.687   1.027  1.00  0.00           H  
HETATM   65  H25 UNL     1      -3.889  -2.002  -1.062  1.00  0.00           H  
HETATM   66  H26 UNL     1      -2.300  -1.770  -1.786  1.00  0.00           H  
HETATM   67  H27 UNL     1      -3.776  -0.130  -2.675  1.00  0.00           H  
HETATM   68  H28 UNL     1      -2.539   2.184   0.493  1.00  0.00           H  
HETATM   69  H29 UNL     1      -4.290   1.790   2.144  1.00  0.00           H  
HETATM   70  H30 UNL     1      -4.651   0.202   1.428  1.00  0.00           H  
HETATM   71  H31 UNL     1      -6.144   1.111   0.019  1.00  0.00           H  
HETATM   72  H32 UNL     1      -7.000   2.053   1.778  1.00  0.00           H  
HETATM   73  H33 UNL     1      -5.300   2.913  -3.283  1.00  0.00           H  
HETATM   74  H34 UNL     1      -3.911   1.907  -3.770  1.00  0.00           H  
HETATM   75  H35 UNL     1      -5.354   1.157  -2.889  1.00  0.00           H  
HETATM   76  H36 UNL     1      -2.004   2.972  -2.031  1.00  0.00           H  
HETATM   77  H37 UNL     1      -2.988   4.095  -0.977  1.00  0.00           H  
HETATM   78  H38 UNL     1      -3.285   3.992  -2.722  1.00  0.00           H  
HETATM   79  H39 UNL     1      -2.503   1.285   2.728  1.00  0.00           H  
HETATM   80  H40 UNL     1      -3.218  -0.345   2.765  1.00  0.00           H  
HETATM   81  H41 UNL     1      -1.395  -0.024   2.954  1.00  0.00           H  
HETATM   82  H42 UNL     1       1.278   0.139   0.691  1.00  0.00           H  
HETATM   83  H43 UNL     1       0.324  -0.551   2.104  1.00  0.00           H  
HETATM   84  H44 UNL     1       1.227  -0.338  -1.193  1.00  0.00           H  
HETATM   85  H45 UNL     1       0.521  -1.750  -2.007  1.00  0.00           H  
HETATM   86  H46 UNL     1      -0.500  -0.281  -1.481  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    7    8
CONECT    6   44   45   46
CONECT    7   47   48   49
CONECT    8    9    9   50
CONECT    9   10   51
CONECT   10   11   11   12
CONECT   12   13   14   15
CONECT   13   52   53   54
CONECT   14   55
CONECT   15   16   39   56
CONECT   16   17   18   57
CONECT   17   58
CONECT   18   19   59   60
CONECT   19   20   21   39
CONECT   20   61   62   63
CONECT   21   22   34   64
CONECT   22   23   65   66
CONECT   23   24   24   67
CONECT   24   25   31
CONECT   25   26   34   68
CONECT   26   27   69   70
CONECT   27   28   29   71
CONECT   28   72
CONECT   29   30   30   31
CONECT   31   32   33
CONECT   32   73   74   75
CONECT   33   76   77   78
CONECT   34   35   36
CONECT   35   79   80   81
CONECT   36   37   37   38
CONECT   38   39   82   83
CONECT   39   40
CONECT   40   84   85   86
END

HMDB0034927
     RDKit          3D
Cucurbitacin B
 86 89  0  0  0  0  0  0  0  0999 V2000
    4.5571    3.9841   -2.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012    2.9449   -1.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299    2.6827   -1.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6061    2.2032   -1.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549    1.2231   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162    1.8545    0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9810    0.7534   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7432    0.0506   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0129   -0.6217    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198   -1.7716   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964   -2.1763   -1.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379   -2.4705    0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0672   -3.8882    0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447   -1.9808    2.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082   -2.7153    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -3.4407    1.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965   -3.2736    2.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486   -2.8714    1.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -2.1503    0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547   -3.2818   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3800   -1.2121    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763   -1.3297   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517   -0.0522   -1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5138    1.0734   -1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0923    1.2120    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3747    1.2433    1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5111    1.9199    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3274    2.6227    1.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0845    2.7790   -0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5572    3.8763   -0.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0483    2.2986   -1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6763    2.0289   -3.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0223    3.3868   -1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744    0.1430    0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422    0.2024    2.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482    0.6158    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5262    1.7406    0.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210   -0.3553    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412   -1.5447    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169   -1.0110   -1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5106    3.8665   -3.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935    4.9684   -2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    3.9804   -3.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660    2.8552    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4574    1.2325    1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144    1.9782    0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5147    1.3834    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0372   -0.2917    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148    0.8215   -1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028   -0.3207   -1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1036   -0.1900    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9208   -4.4117   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1363   -3.8354    1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -4.5057    1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643   -1.0417    2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677   -3.3948   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086   -4.5352    1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879   -3.2293    3.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772   -3.7345    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1317   -2.2969    2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660   -4.2703   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321   -3.4880   -0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878   -3.1532   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -1.6874    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8888   -2.0021   -1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3002   -1.7696   -1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760   -0.1300   -2.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395    2.1840    0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897    1.7902    2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6506    0.2018    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1439    1.1113    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9996    2.0527    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3004    2.9128   -3.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111    1.9072   -3.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3539    1.1574   -2.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042    2.9717   -2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9885    4.0949   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851    3.9923   -2.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029    1.2847    2.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180   -0.3451    2.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949   -0.0243    2.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2778    0.1393    0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238   -0.5512    2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267   -0.3379   -1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210   -1.7500   -2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999   -0.2815   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 25 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 15  1  0
 39 19  1  0
 34 21  1  0
 31 24  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  6 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
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 20 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
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 26 70  1  0
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 28 72  1  0
 32 73  1  0
 32 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
 33 78  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
 38 82  1  0
 38 83  1  0
 40 84  1  0
 40 85  1  0
 40 86  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Amarin?	HMDB
Cucurbitacine (b)	HMDB
Datisca principle b	HMDB
Datiscn principle b	HMDB
(3E)-6-{4,13-dihydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetic acid	Generator

Chemical Formula

C₃₂H₄₆O₈

Average Molecular Weight

558.7028

Monoisotopic Molecular Weight

558.319268448

IUPAC Name

(3E)-6-{4,13-dihydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate

Traditional Name

cucurbitacin B

CAS Registry Number

6199-67-3

SMILES

CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C

InChI Identifier

InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+

InChI Key

IXQKXEUSCPEQRD-OUKQBFOZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cucurbitacins

Direct Parent

Cucurbitacins

Alternative Parents

Substituents

Cucurbitacin skeleton
Triterpenoid
22-oxosteroid
21-oxosteroid
20-hydroxysteroid
Steroid ester
3-oxo-delta-5-steroid
2-hydroxysteroid
Hydroxysteroid
3-oxosteroid
11-oxosteroid
Oxosteroid
16-hydroxysteroid
Delta-5-steroid
Acyloin
Acryloyl-group
Alpha,beta-unsaturated ketone
Cyclic alcohol
Alpha-hydroxy ketone
Tertiary alcohol
Enone
Cyclic ketone
Secondary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Odor

bitter

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034927)
Cell membrane (HMDB: HMDB0034927)

Biofluid or Excreta

Urine (HMDB: HMDB0034927)

Tissue substructure

Hepatic tissue (HMDB: HMDB0034927)

Cellular substructure

Extracellular (HMDB: HMDB0034927)
Membrane (HMDB: HMDB0034927)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034927)

Source

Endogenous

Endogenous (HMDB: HMDB0034927)

Plant

Plant (HMDB: HMDB0034927)
Cucurbitaceae (HMDB: HMDB0034927)

Animal

Animal (HMDB: HMDB0034927)

Exogenous

Food

Food (HMDB: HMDB0034927)

Gourd

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034927)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034927)

Cellular process

Cell signaling (HMDB: HMDB0034927)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034927)

Role

Biological role

Nutrient

Nutrient (HMDB: HMDB0034927)

Molecular messenger

Signaling molecule (HMDB: HMDB0034927)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034927)

Emulsifier (HMDB: HMDB0034927)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	180 - 182 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.38 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0056 g/L	ALOGPS
logP	3.7	ALOGPS
logP	3.13	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	12.8	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.2 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	151.04 m³·mol⁻¹	ChemAxon
Polarizability	60.69 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	262.844	30932474
DeepCCS	[M+Na]+	238.121	30932474
AllCCS	[M+H]+	228.8	32859911
AllCCS	[M+H-H2O]+	227.5	32859911
AllCCS	[M+NH4]+	229.9	32859911
AllCCS	[M+Na]+	230.3	32859911
AllCCS	[M-H]-	230.4	32859911
AllCCS	[M+Na-2H]-	233.8	32859911
AllCCS	[M+HCOO]-	237.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cucurbitacin B	CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C	3709.0	Standard polar	33892256
Cucurbitacin B	CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C	3359.3	Standard non polar	33892256
Cucurbitacin B	CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C	3837.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cucurbitacin B,1TMS,isomer #1	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C	4128.8	Semi standard non polar	33892256
Cucurbitacin B,1TMS,isomer #2	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C	4101.4	Semi standard non polar	33892256
Cucurbitacin B,1TMS,isomer #3	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(=O)CC12C	4096.4	Semi standard non polar	33892256
Cucurbitacin B,1TMS,isomer #4	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C	4006.8	Semi standard non polar	33892256
Cucurbitacin B,1TMS,isomer #5	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3990.6	Semi standard non polar	33892256
Cucurbitacin B,2TMS,isomer #1	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C	4032.3	Semi standard non polar	33892256
Cucurbitacin B,2TMS,isomer #10	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3738.1	Semi standard non polar	33892256
Cucurbitacin B,2TMS,isomer #2	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(=O)CC12C	4011.1	Semi standard non polar	33892256
Cucurbitacin B,2TMS,isomer #3	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C	3940.3	Semi standard non polar	33892256
Cucurbitacin B,2TMS,isomer #4	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3902.7	Semi standard non polar	33892256
Cucurbitacin B,2TMS,isomer #5	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(=O)CC12C	3957.3	Semi standard non polar	33892256
Cucurbitacin B,2TMS,isomer #6	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C	3880.8	Semi standard non polar	33892256
Cucurbitacin B,2TMS,isomer #7	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3849.4	Semi standard non polar	33892256
Cucurbitacin B,2TMS,isomer #8	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C	3887.8	Semi standard non polar	33892256
Cucurbitacin B,2TMS,isomer #9	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3827.6	Semi standard non polar	33892256
Cucurbitacin B,3TMS,isomer #1	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(=O)CC12C	3888.1	Semi standard non polar	33892256
Cucurbitacin B,3TMS,isomer #10	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3626.3	Semi standard non polar	33892256
Cucurbitacin B,3TMS,isomer #2	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C	3820.2	Semi standard non polar	33892256
Cucurbitacin B,3TMS,isomer #3	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3780.5	Semi standard non polar	33892256
Cucurbitacin B,3TMS,isomer #4	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C	3825.5	Semi standard non polar	33892256
Cucurbitacin B,3TMS,isomer #5	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3750.5	Semi standard non polar	33892256
Cucurbitacin B,3TMS,isomer #6	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3672.1	Semi standard non polar	33892256
Cucurbitacin B,3TMS,isomer #7	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C	3769.0	Semi standard non polar	33892256
Cucurbitacin B,3TMS,isomer #8	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3712.8	Semi standard non polar	33892256
Cucurbitacin B,3TMS,isomer #9	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3620.0	Semi standard non polar	33892256
Cucurbitacin B,4TMS,isomer #1	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C	3721.4	Semi standard non polar	33892256
Cucurbitacin B,4TMS,isomer #1	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C	3947.0	Standard non polar	33892256
Cucurbitacin B,4TMS,isomer #2	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3660.0	Semi standard non polar	33892256
Cucurbitacin B,4TMS,isomer #2	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3836.1	Standard non polar	33892256
Cucurbitacin B,4TMS,isomer #3	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3591.7	Semi standard non polar	33892256
Cucurbitacin B,4TMS,isomer #3	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3751.6	Standard non polar	33892256
Cucurbitacin B,4TMS,isomer #4	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3574.6	Semi standard non polar	33892256
Cucurbitacin B,4TMS,isomer #4	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3821.4	Standard non polar	33892256
Cucurbitacin B,4TMS,isomer #5	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3536.7	Semi standard non polar	33892256
Cucurbitacin B,4TMS,isomer #5	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3770.5	Standard non polar	33892256
Cucurbitacin B,1TBDMS,isomer #1	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C	4382.6	Semi standard non polar	33892256
Cucurbitacin B,1TBDMS,isomer #2	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C	4362.1	Semi standard non polar	33892256
Cucurbitacin B,1TBDMS,isomer #3	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C(C)(C)C)C(=O)C4(C)C)C3(C)C(=O)CC12C	4334.5	Semi standard non polar	33892256
Cucurbitacin B,1TBDMS,isomer #4	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(=O)CC12C	4274.9	Semi standard non polar	33892256
Cucurbitacin B,1TBDMS,isomer #5	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C	4256.3	Semi standard non polar	33892256
Cucurbitacin B,2TBDMS,isomer #1	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C(C)(C)C)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C	4538.3	Semi standard non polar	33892256
Cucurbitacin B,2TBDMS,isomer #10	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C	4248.2	Semi standard non polar	33892256
Cucurbitacin B,2TBDMS,isomer #2	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C(C)(C)C)C(=O)C4(C)C)C3(C)C(=O)CC12C	4474.5	Semi standard non polar	33892256
Cucurbitacin B,2TBDMS,isomer #3	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(=O)CC12C	4442.4	Semi standard non polar	33892256
Cucurbitacin B,2TBDMS,isomer #4	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C	4405.8	Semi standard non polar	33892256
Cucurbitacin B,2TBDMS,isomer #5	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C(C)(C)C)C(=O)C4(C)C)C3(C)C(=O)CC12C	4450.0	Semi standard non polar	33892256
Cucurbitacin B,2TBDMS,isomer #6	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(=O)CC12C	4397.6	Semi standard non polar	33892256
Cucurbitacin B,2TBDMS,isomer #7	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C	4360.4	Semi standard non polar	33892256
Cucurbitacin B,2TBDMS,isomer #8	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(=O)CC12C	4380.8	Semi standard non polar	33892256
Cucurbitacin B,2TBDMS,isomer #9	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C(C)(C)C)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C	4313.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gvn-2204590000-999244d691afface476f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B GC-MS (1 TMS) - 70eV, Positive	splash10-01b9-3102195000-67590cd44207aca4c298	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B GC-MS ("Cucurbitacin B,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-15	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 - Cucurbitacin B 10V, Positive-QTOF	splash10-052f-0002490000-340cd111be87d04d2109	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin B 20V, Positive-QTOF	splash10-000w-1304920000-962e19bce41b3a8d95b9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin B 40V, Positive-QTOF	splash10-000l-2129410000-7ddb916021a8e5112d5a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin B 10V, Negative-QTOF	splash10-0a4j-3900380000-17ed96fef5434e9fdd14	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin B 20V, Negative-QTOF	splash10-0a4j-5903120000-0a58b6b4a29153fefb70	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin B 40V, Negative-QTOF	splash10-0a4i-9105300000-aed0a8da08a2f614aacc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin B 10V, Negative-QTOF	splash10-0002-0000910000-2fb757c84672eba50afa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin B 20V, Negative-QTOF	splash10-0a4i-9000000000-adc51a9625e7766250c5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin B 40V, Negative-QTOF	splash10-0a4v-4001900000-b913bef2cb75f8c0debc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin B 10V, Positive-QTOF	splash10-000t-0100910000-d57bb7e6e5b6c7259024	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin B 20V, Positive-QTOF	splash10-000e-9501410000-a5aebb06a3552f6953f0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin B 40V, Positive-QTOF	splash10-014l-9612300000-18db14fe4f5cfcf5b1fa	2021-09-25	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cucurbitacin

METLIN ID

Not Available

PubChem Compound

5353545

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1846421

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 Cucurbitacin B (HMDB0034927)

MOL for HMDB0034927 (Cucurbitacin B)

3D MOL for HMDB0034927 (Cucurbitacin B)

3D SDF for HMDB0034927 (Cucurbitacin B)

3D-SDF for HMDB0034927 (Cucurbitacin B)

PDB for HMDB0034927 (Cucurbitacin B)

3D PDB for HMDB0034927 (Cucurbitacin B)

SMILES for HMDB0034927 (Cucurbitacin B)

INCHI for HMDB0034927 (Cucurbitacin B)

Structure for HMDB0034927 (Cucurbitacin B)

3D Structure for HMDB0034927 (Cucurbitacin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra