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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:52:21 UTC

Update Date

2022-03-07 02:53:58 UTC

HMDB ID

HMDB0034084

Secondary Accession Numbers

HMDB34084

Metabolite Identification

Common Name

Canesceol

Description

Canesceol belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. Based on a literature review a small amount of articles have been published on Canesceol.

Structure

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

  Mrv0541 05061307332D          

 40 45  0  0  0  0            999 V2000
    5.8429   -0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   -0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883    0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1232   -0.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173   -0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9354   -0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6838    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551   -0.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3441   -1.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672   -0.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278    0.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.9296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    2.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686   -0.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914    0.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
 14  1  1  0  0  0  0
 15  9  2  0  0  0  0
 15 12  1  0  0  0  0
 16  3  1  0  0  0  0
 16 10  1  0  0  0  0
 17  5  1  0  0  0  0
 17 15  1  0  0  0  0
 18  4  1  0  0  0  0
 19 11  1  0  0  0  0
 20  9  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 14  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
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 26  2  1  0  0  0  0
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 26 17  1  0  0  0  0
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 27 21  1  0  0  0  0
 28  7  1  0  0  0  0
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 28 27  1  0  0  0  0
 29  8  1  0  0  0  0
 29 18  1  0  0  0  0
 29 26  1  0  0  0  0
 30 13  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  2  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
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 36 28  1  0  0  0  0
 37 29  1  0  0  0  0
 38 12  1  0  0  0  0
 38 20  1  0  0  0  0
 39 14  1  0  0  0  0
 39 25  1  0  0  0  0
 40 16  1  0  0  0  0
 40 25  1  0  0  0  0
M  END

HMDB0034084
     RDKit          3D
Canesceol
 84 89  0  0  0  0  0  0  0  0999 V2000
    7.5594   -2.2219   -0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9149   -0.8518   -0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8442    0.1077    0.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845    0.3528   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9660    1.4811    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796    1.4586    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4399   -0.4162    1.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0361    0.4978    2.9288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726    0.1004    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    1.0375   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 81  1  0
 38 82  1  0
 39 83  1  0
 40 84  1  0
M  END

  Mrv0541 05061307332D          

 40 45  0  0  0  0            999 V2000
    5.8429   -0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9035    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551   -0.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3441   -1.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672   -0.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278    0.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.9296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    2.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686   -0.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914    0.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
 14  1  1  0  0  0  0
 15  9  2  0  0  0  0
 15 12  1  0  0  0  0
 16  3  1  0  0  0  0
 16 10  1  0  0  0  0
 17  5  1  0  0  0  0
 17 15  1  0  0  0  0
 18  4  1  0  0  0  0
 19 11  1  0  0  0  0
 20  9  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 14  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
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 26 11  1  0  0  0  0
 26 17  1  0  0  0  0
 27  6  1  0  0  0  0
 27 13  1  0  0  0  0
 27 21  1  0  0  0  0
 28  7  1  0  0  0  0
 28 10  1  0  0  0  0
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 29 18  1  0  0  0  0
 29 26  1  0  0  0  0
 30 13  1  0  0  0  0
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 33 22  1  0  0  0  0
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 35 24  1  0  0  0  0
 36 28  1  0  0  0  0
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 38 12  1  0  0  0  0
 38 20  1  0  0  0  0
 39 14  1  0  0  0  0
 39 25  1  0  0  0  0
 40 16  1  0  0  0  0
 40 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034084

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)21-18(4-7-28(27,36)10-16)29(37)8-5-17(15-9-20(32)38-12-15)26(29,2)11-19(21)31/h9,14,16-19,21-25,30-31,33-37H,3-8,10-13H2,1-2H3

> <INCHI_KEY>
BUGNRCRUPAIYMD-UHFFFAOYSA-N

> <FORMULA>
C29H44O11

> <MOLECULAR_WEIGHT>
568.6531

> <EXACT_MASS>
568.28836225

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
60.404465786487094

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[7,11,17-trihydroxy-2-(hydroxymethyl)-15-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-1.478200816666668

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.21314279784953

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.181446921130905

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7949263368781256

> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

> <JCHEM_REFRACTIVITY>
139.36190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[7,11,17-trihydroxy-2-(hydroxymethyl)-15-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034084
     RDKit          3D
Canesceol
 84 89  0  0  0  0  0  0  0  0999 V2000
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   -6.1552   -0.6822    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9506    0.9805    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 37 81  1  0
 38 82  1  0
 39 83  1  0
 40 84  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  C   UNK     0      10.907  -1.866   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.200   0.373   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.929   1.665   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.434   4.926   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.095   3.288   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.413   1.394   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.950   5.198   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.180   4.152   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.184  -0.886   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.459   4.291   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.865   0.581   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.151   0.643   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.897   1.123   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.430  -0.418   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.612   0.593   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.452   3.114   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.667   1.809   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.911   3.478   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.381   0.852   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.459  -1.751   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.904   2.301   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.946  -0.147   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.469   1.301   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.476   2.479   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.961   2.208   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.872   1.759   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.420   2.572   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.943   4.020   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.395   3.207   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.890  -0.054   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.373  -0.325   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.509  -3.290   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      13.939  -1.324   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      14.985   1.572   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      13.000   3.927   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.466   5.469   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.764   4.702   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -3.675  -0.806   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      10.437   0.759   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.968   3.385   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   26                                                            
CONECT    3    6   16                                                       
CONECT    4    7   18                                                       
CONECT    5    8   17                                                       
CONECT    6    3   27                                                       
CONECT    7    4   28                                                       
CONECT    8    5   29                                                       
CONECT    9   15   20                                                       
CONECT   10   16   28                                                       
CONECT   11   19   26                                                       
CONECT   12   15   38                                                       
CONECT   13   27   30                                                       
CONECT   14    1   22   39                                                  
CONECT   15    9   12   17                                                  
CONECT   16    3   10   40                                                  
CONECT   17    5   15   26                                                  
CONECT   18    4   21   29                                                  
CONECT   19   11   21   31                                                  
CONECT   20    9   32   38                                                  
CONECT   21   18   19   27                                                  
CONECT   22   14   23   33                                                  
CONECT   23   22   24   34                                                  
CONECT   24   23   25   35                                                  
CONECT   25   24   39   40                                                  
CONECT   26    2   11   17   29                                             
CONECT   27    6   13   21   28                                             
CONECT   28    7   10   27   36                                             
CONECT   29    8   18   26   37                                             
CONECT   30   13                                                            
CONECT   31   19                                                            
CONECT   32   20                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   28                                                            
CONECT   37   29                                                            
CONECT   38   12   20                                                       
CONECT   39   14   25                                                       
CONECT   40   16   25                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

COMPND    HMDB0034084
HETATM    1  C1  UNL     1       7.559  -2.222  -0.698  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.915  -0.852  -0.769  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.709  -0.904  -0.106  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.007   0.278  -0.122  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.844   0.108   0.602  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.684   0.353  -0.173  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.966   1.481   0.455  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.480   1.459   0.374  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.071   0.065   0.612  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.440  -0.416   1.962  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.036   0.498   2.929  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.573   0.100   0.691  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.192   1.038  -0.285  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.039   2.343   0.175  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.637   0.713  -0.623  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.326  -0.019   0.464  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.326   0.837   1.722  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.701  -0.456   0.166  1.00  0.00           C  
HETATM   19  C15 UNL     1      -6.602   0.443  -0.549  1.00  0.00           C  
HETATM   20  C16 UNL     1      -7.650   1.065   0.015  1.00  0.00           C  
HETATM   21  C17 UNL     1      -8.327   1.877  -0.971  1.00  0.00           C  
HETATM   22  O5  UNL     1      -9.366   2.589  -0.725  1.00  0.00           O  
HETATM   23  O6  UNL     1      -7.669   1.740  -2.166  1.00  0.00           O  
HETATM   24  C18 UNL     1      -6.608   0.816  -1.964  1.00  0.00           C  
HETATM   25  C19 UNL     1      -5.619  -1.854  -0.432  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.151  -2.178  -0.430  1.00  0.00           C  
HETATM   27  C21 UNL     1      -3.623  -1.348   0.722  1.00  0.00           C  
HETATM   28  O7  UNL     1      -4.060  -1.923   1.906  1.00  0.00           O  
HETATM   29  C22 UNL     1      -2.142  -1.282   0.593  1.00  0.00           C  
HETATM   30  C23 UNL     1      -1.654  -1.918  -0.691  1.00  0.00           C  
HETATM   31  C24 UNL     1      -0.153  -2.176  -0.500  1.00  0.00           C  
HETATM   32  C25 UNL     1       0.478  -0.807  -0.467  1.00  0.00           C  
HETATM   33  O8  UNL     1       0.286  -0.240  -1.738  1.00  0.00           O  
HETATM   34  C26 UNL     1       1.950  -0.934  -0.270  1.00  0.00           C  
HETATM   35  C27 UNL     1       5.779   1.415   0.532  1.00  0.00           C  
HETATM   36  O9  UNL     1       5.105   2.589   0.200  1.00  0.00           O  
HETATM   37  C28 UNL     1       7.207   1.471   0.088  1.00  0.00           C  
HETATM   38  O10 UNL     1       7.916   2.223   1.028  1.00  0.00           O  
HETATM   39  C29 UNL     1       7.831   0.098  -0.016  1.00  0.00           C  
HETATM   40  O11 UNL     1       9.054   0.226  -0.630  1.00  0.00           O  
HETATM   41  H1  UNL     1       8.541  -2.234  -1.197  1.00  0.00           H  
HETATM   42  H2  UNL     1       7.764  -2.411   0.397  1.00  0.00           H  
HETATM   43  H3  UNL     1       6.944  -3.018  -1.121  1.00  0.00           H  
HETATM   44  H4  UNL     1       6.841  -0.572  -1.832  1.00  0.00           H  
HETATM   45  H5  UNL     1       4.751   0.575  -1.170  1.00  0.00           H  
HETATM   46  H6  UNL     1       3.072   0.626  -1.196  1.00  0.00           H  
HETATM   47  H7  UNL     1       2.317   2.432  -0.032  1.00  0.00           H  
HETATM   48  H8  UNL     1       2.249   1.614   1.540  1.00  0.00           H  
HETATM   49  H9  UNL     1       0.082   2.168   1.127  1.00  0.00           H  
HETATM   50  H10 UNL     1       0.141   1.781  -0.627  1.00  0.00           H  
HETATM   51  H11 UNL     1       1.546  -0.355   2.038  1.00  0.00           H  
HETATM   52  H12 UNL     1       0.069  -1.401   2.247  1.00  0.00           H  
HETATM   53  H13 UNL     1      -0.356   0.012   3.739  1.00  0.00           H  
HETATM   54  H14 UNL     1      -1.795   0.510   1.722  1.00  0.00           H  
HETATM   55  H15 UNL     1      -1.631   0.997  -1.261  1.00  0.00           H  
HETATM   56  H16 UNL     1      -2.124   3.015  -0.541  1.00  0.00           H  
HETATM   57  H17 UNL     1      -4.134   1.700  -0.730  1.00  0.00           H  
HETATM   58  H18 UNL     1      -3.705   0.205  -1.609  1.00  0.00           H  
HETATM   59  H19 UNL     1      -3.807   1.804   1.591  1.00  0.00           H  
HETATM   60  H20 UNL     1      -4.002   0.266   2.615  1.00  0.00           H  
HETATM   61  H21 UNL     1      -5.393   1.130   1.957  1.00  0.00           H  
HETATM   62  H22 UNL     1      -6.155  -0.682   1.217  1.00  0.00           H  
HETATM   63  H23 UNL     1      -7.951   0.980   1.048  1.00  0.00           H  
HETATM   64  H24 UNL     1      -5.673   1.175  -2.392  1.00  0.00           H  
HETATM   65  H25 UNL     1      -6.844  -0.143  -2.527  1.00  0.00           H  
HETATM   66  H26 UNL     1      -6.143  -2.620   0.164  1.00  0.00           H  
HETATM   67  H27 UNL     1      -6.014  -1.854  -1.472  1.00  0.00           H  
HETATM   68  H28 UNL     1      -4.008  -3.267  -0.271  1.00  0.00           H  
HETATM   69  H29 UNL     1      -3.744  -1.825  -1.404  1.00  0.00           H  
HETATM   70  H30 UNL     1      -3.393  -2.543   2.273  1.00  0.00           H  
HETATM   71  H31 UNL     1      -1.722  -1.902   1.436  1.00  0.00           H  
HETATM   72  H32 UNL     1      -1.740  -1.206  -1.530  1.00  0.00           H  
HETATM   73  H33 UNL     1      -2.097  -2.906  -0.884  1.00  0.00           H  
HETATM   74  H34 UNL     1       0.047  -2.764   0.406  1.00  0.00           H  
HETATM   75  H35 UNL     1       0.178  -2.671  -1.438  1.00  0.00           H  
HETATM   76  H36 UNL     1       0.973   0.430  -1.947  1.00  0.00           H  
HETATM   77  H37 UNL     1       2.209  -1.608   0.584  1.00  0.00           H  
HETATM   78  H38 UNL     1       2.340  -1.499  -1.170  1.00  0.00           H  
HETATM   79  H39 UNL     1       5.678   1.283   1.631  1.00  0.00           H  
HETATM   80  H40 UNL     1       5.741   3.194  -0.226  1.00  0.00           H  
HETATM   81  H41 UNL     1       7.290   2.013  -0.884  1.00  0.00           H  
HETATM   82  H42 UNL     1       8.001   3.177   0.739  1.00  0.00           H  
HETATM   83  H43 UNL     1       7.983  -0.292   1.008  1.00  0.00           H  
HETATM   84  H44 UNL     1       8.992   0.390  -1.588  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   39   44
CONECT    3    4
CONECT    4    5   35   45
CONECT    5    6
CONECT    6    7   34   46
CONECT    7    8   47   48
CONECT    8    9   49   50
CONECT    9   10   12   32
CONECT   10   11   51   52
CONECT   11   53
CONECT   12   13   29   54
CONECT   13   14   15   55
CONECT   14   56
CONECT   15   16   57   58
CONECT   16   17   18   27
CONECT   17   59   60   61
CONECT   18   19   25   62
CONECT   19   20   20   24
CONECT   20   21   63
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   64   65
CONECT   25   26   66   67
CONECT   26   27   68   69
CONECT   27   28   29
CONECT   28   70
CONECT   29   30   71
CONECT   30   31   72   73
CONECT   31   32   74   75
CONECT   32   33   34
CONECT   33   76
CONECT   34   77   78
CONECT   35   36   37   79
CONECT   36   80
CONECT   37   38   39   81
CONECT   38   82
CONECT   39   40   83
CONECT   40   84
END

HMDB0034084
     RDKit          3D
Canesceol
 84 89  0  0  0  0  0  0  0  0999 V2000
    7.5594   -2.2219   -0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9149   -0.8518   -0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095   -0.9038   -0.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0071    0.2779   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8442    0.1077    0.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845    0.3528   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9660    1.4811    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796    1.4586    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709    0.0647    0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399   -0.4162    1.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0361    0.4978    2.9288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726    0.1004    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    1.0375   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392    2.3433    0.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6369    0.7133   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3255   -0.0194    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3255    0.8375    1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7014   -0.4564    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6017    0.4425   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6496    1.0654    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3270    1.8765   -0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3659    2.5888   -0.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6692    1.7398   -2.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6084    0.8163   -1.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6190   -1.8539   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510   -2.1776   -0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6232   -1.3480    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0605   -1.9227    1.9062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421   -1.2821    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6544   -1.9178   -0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530   -2.1761   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -0.8069   -0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861   -0.2398   -1.7382 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -0.9344   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7789    1.4148    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1046    2.5892    0.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2074    1.4709    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9159    2.2231    1.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8310    0.0978   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0539    0.2262   -0.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5412   -2.2344   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7638   -2.4106    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9439   -3.0179   -1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413   -0.5723   -1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7508    0.5750   -1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718    0.6263   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172    2.4316   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486    1.6140    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817    2.1680    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405    1.7812   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455   -0.3552    2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686   -1.4011    2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564    0.0124    3.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    0.5100    1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313    0.9967   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244    3.0153   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341    1.7001   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046    0.2054   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8068    1.8042    1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0021    0.2662    2.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3926    1.1297    1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1552   -0.6822    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9506    0.9805    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6729    1.1749   -2.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8444   -0.1430   -2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1434   -2.6205    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0142   -1.8542   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0083   -3.2674   -0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7442   -1.8255   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3930   -2.5425    2.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218   -1.9016    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404   -1.2062   -1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971   -2.9065   -0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475   -2.7635    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779   -2.6714   -1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734    0.4298   -1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090   -1.6077    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397   -1.4990   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6781    1.2833    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7414    3.1939   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    2.0130   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006    3.1774    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9834   -0.2915    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9917    0.3901   -1.5881 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
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 18 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
  4 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39  2  1  0
 34  6  1  0
 32  9  1  0
 29 12  1  0
 27 16  1  0
 24 19  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 17 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 20 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 33 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 36 80  1  0
 37 81  1  0
 38 82  1  0
 39 83  1  0
 40 84  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₄₄O₁₁

Average Molecular Weight

568.6531

Monoisotopic Molecular Weight

568.28836225

IUPAC Name

4-[7,11,17-trihydroxy-2-(hydroxymethyl)-15-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2,5-dihydrofuran-2-one

Traditional Name

4-[7,11,17-trihydroxy-2-(hydroxymethyl)-15-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5H-furan-2-one

CAS Registry Number

82228-15-7

SMILES

CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C29H44O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)21-18(4-7-28(27,36)10-16)29(37)8-5-17(15-9-20(32)38-12-15)26(29,2)11-19(21)31/h9,14,16-19,21-25,30-31,33-37H,3-8,10-13H2,1-2H3

InChI Key

BUGNRCRUPAIYMD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolide glycosides and derivatives

Alternative Parents

Substituents

Cardanolide-glycoside
Steroidal glycoside
19-hydroxysteroid
14-hydroxysteroid
5-hydroxysteroid
11-hydroxysteroid
Hydroxysteroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
2-furanone
Monosaccharide
Oxane
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Lactone
Secondary alcohol
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Oxacycle
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organooxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034084)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0034084)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034084)

Source

Endogenous

Endogenous (HMDB: HMDB0034084)

Animal

Animal (HMDB: HMDB0034084)

Exogenous

Food

Food (HMDB: HMDB0034084)

Exogenous (HMDB: HMDB0034084)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034084)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034084)

Lipid metabolism pathway (HMDB: HMDB0034084)

Cellular process

Cell signaling (HMDB: HMDB0034084)

Biochemical process

Lipid transport (HMDB: HMDB0034084)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034084)

Molecular messenger

Signaling molecule (HMDB: HMDB0034084)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034084)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	2.05 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-1.5	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	139.36 m³·mol⁻¹	ChemAxon
Polarizability	60.4 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	225.354	31661259
DarkChem	[M-H]-	215.812	31661259
DeepCCS	[M+H]+	224.765	30932474
DeepCCS	[M-H]-	222.369	30932474
DeepCCS	[M-2H]-	255.254	30932474
DeepCCS	[M+Na]+	230.677	30932474
AllCCS	[M+H]+	231.6	32859911
AllCCS	[M+H-H2O]+	230.5	32859911
AllCCS	[M+NH4]+	232.6	32859911
AllCCS	[M+Na]+	232.8	32859911
AllCCS	[M-H]-	224.2	32859911
AllCCS	[M+Na-2H]-	226.6	32859911
AllCCS	[M+HCOO]-	229.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Canesceol	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O	3567.5	Standard polar	33892256
Canesceol	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O	4239.3	Standard non polar	33892256
Canesceol	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O	5204.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Canesceol,1TMS,isomer #1	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O	4939.4	Semi standard non polar	33892256
Canesceol,1TMS,isomer #2	CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O	4922.0	Semi standard non polar	33892256
Canesceol,1TMS,isomer #3	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O	4979.4	Semi standard non polar	33892256
Canesceol,1TMS,isomer #4	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O	4952.7	Semi standard non polar	33892256
Canesceol,1TMS,isomer #5	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O	4964.2	Semi standard non polar	33892256
Canesceol,1TMS,isomer #6	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O	4980.6	Semi standard non polar	33892256
Canesceol,1TMS,isomer #7	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C	4983.7	Semi standard non polar	33892256
Canesceol,2TMS,isomer #1	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O	4844.9	Semi standard non polar	33892256
Canesceol,2TMS,isomer #10	CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O	4864.1	Semi standard non polar	33892256
Canesceol,2TMS,isomer #11	CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C	4890.3	Semi standard non polar	33892256
Canesceol,2TMS,isomer #12	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O	4914.2	Semi standard non polar	33892256
Canesceol,2TMS,isomer #13	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O	4921.9	Semi standard non polar	33892256
Canesceol,2TMS,isomer #14	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O	4929.9	Semi standard non polar	33892256
Canesceol,2TMS,isomer #15	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C	4957.2	Semi standard non polar	33892256
Canesceol,2TMS,isomer #16	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O	4884.9	Semi standard non polar	33892256
Canesceol,2TMS,isomer #17	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O	4908.8	Semi standard non polar	33892256
Canesceol,2TMS,isomer #18	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O[Si](C)(C)C	4930.9	Semi standard non polar	33892256
Canesceol,2TMS,isomer #19	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4956.1	Semi standard non polar	33892256
Canesceol,2TMS,isomer #2	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O	4908.5	Semi standard non polar	33892256
Canesceol,2TMS,isomer #20	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4952.0	Semi standard non polar	33892256
Canesceol,2TMS,isomer #21	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4967.5	Semi standard non polar	33892256
Canesceol,2TMS,isomer #3	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O	4894.7	Semi standard non polar	33892256
Canesceol,2TMS,isomer #4	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O	4879.6	Semi standard non polar	33892256
Canesceol,2TMS,isomer #5	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O	4896.2	Semi standard non polar	33892256
Canesceol,2TMS,isomer #6	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C	4917.4	Semi standard non polar	33892256
Canesceol,2TMS,isomer #7	CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O	4908.8	Semi standard non polar	33892256
Canesceol,2TMS,isomer #8	CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O	4858.8	Semi standard non polar	33892256
Canesceol,2TMS,isomer #9	CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O	4849.1	Semi standard non polar	33892256
Canesceol,3TMS,isomer #1	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O	4735.0	Semi standard non polar	33892256
Canesceol,3TMS,isomer #10	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O	4730.7	Semi standard non polar	33892256
Canesceol,3TMS,isomer #11	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O	4742.8	Semi standard non polar	33892256
Canesceol,3TMS,isomer #12	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O[Si](C)(C)C	4786.4	Semi standard non polar	33892256
Canesceol,3TMS,isomer #13	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4786.4	Semi standard non polar	33892256
Canesceol,3TMS,isomer #14	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4786.0	Semi standard non polar	33892256
Canesceol,3TMS,isomer #15	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4800.1	Semi standard non polar	33892256
Canesceol,3TMS,isomer #16	CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O	4732.8	Semi standard non polar	33892256
Canesceol,3TMS,isomer #17	CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O	4719.1	Semi standard non polar	33892256
Canesceol,3TMS,isomer #18	CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O	4734.0	Semi standard non polar	33892256
Canesceol,3TMS,isomer #19	CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C	4779.5	Semi standard non polar	33892256
Canesceol,3TMS,isomer #2	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O	4696.8	Semi standard non polar	33892256
Canesceol,3TMS,isomer #20	CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O	4663.4	Semi standard non polar	33892256
Canesceol,3TMS,isomer #21	CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O	4681.9	Semi standard non polar	33892256
Canesceol,3TMS,isomer #22	CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O[Si](C)(C)C	4724.9	Semi standard non polar	33892256
Canesceol,3TMS,isomer #23	CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4742.7	Semi standard non polar	33892256
Canesceol,3TMS,isomer #24	CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4747.0	Semi standard non polar	33892256
Canesceol,3TMS,isomer #25	CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4755.7	Semi standard non polar	33892256
Canesceol,3TMS,isomer #26	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O	4712.7	Semi standard non polar	33892256
Canesceol,3TMS,isomer #27	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O	4729.9	Semi standard non polar	33892256
Canesceol,3TMS,isomer #28	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O[Si](C)(C)C	4773.7	Semi standard non polar	33892256
Canesceol,3TMS,isomer #29	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4803.5	Semi standard non polar	33892256
Canesceol,3TMS,isomer #3	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O	4669.7	Semi standard non polar	33892256
Canesceol,3TMS,isomer #30	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4802.4	Semi standard non polar	33892256
Canesceol,3TMS,isomer #31	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4813.7	Semi standard non polar	33892256
Canesceol,3TMS,isomer #32	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4788.6	Semi standard non polar	33892256
Canesceol,3TMS,isomer #33	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4786.9	Semi standard non polar	33892256
Canesceol,3TMS,isomer #34	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4802.0	Semi standard non polar	33892256
Canesceol,3TMS,isomer #35	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4891.7	Semi standard non polar	33892256
Canesceol,3TMS,isomer #4	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O	4673.9	Semi standard non polar	33892256
Canesceol,3TMS,isomer #5	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C	4724.0	Semi standard non polar	33892256
Canesceol,3TMS,isomer #6	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O	4745.1	Semi standard non polar	33892256
Canesceol,3TMS,isomer #7	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O	4726.4	Semi standard non polar	33892256
Canesceol,3TMS,isomer #8	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O	4734.5	Semi standard non polar	33892256
Canesceol,3TMS,isomer #9	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C	4784.1	Semi standard non polar	33892256
Canesceol,4TMS,isomer #1	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O	4562.2	Semi standard non polar	33892256
Canesceol,4TMS,isomer #10	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4537.9	Semi standard non polar	33892256
Canesceol,4TMS,isomer #11	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O	4520.9	Semi standard non polar	33892256
Canesceol,4TMS,isomer #12	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O	4528.0	Semi standard non polar	33892256
Canesceol,4TMS,isomer #13	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O[Si](C)(C)C	4585.7	Semi standard non polar	33892256
Canesceol,4TMS,isomer #14	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4580.0	Semi standard non polar	33892256
Canesceol,4TMS,isomer #15	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4583.0	Semi standard non polar	33892256
Canesceol,4TMS,isomer #16	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4598.4	Semi standard non polar	33892256
Canesceol,4TMS,isomer #17	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4585.0	Semi standard non polar	33892256
Canesceol,4TMS,isomer #18	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4589.3	Semi standard non polar	33892256
Canesceol,4TMS,isomer #19	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4601.1	Semi standard non polar	33892256
Canesceol,4TMS,isomer #2	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O	4513.0	Semi standard non polar	33892256
Canesceol,4TMS,isomer #20	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4684.5	Semi standard non polar	33892256
Canesceol,4TMS,isomer #21	CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O	4507.7	Semi standard non polar	33892256
Canesceol,4TMS,isomer #22	CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O	4516.2	Semi standard non polar	33892256
Canesceol,4TMS,isomer #23	CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O[Si](C)(C)C	4574.2	Semi standard non polar	33892256
Canesceol,4TMS,isomer #24	CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4578.2	Semi standard non polar	33892256
Canesceol,4TMS,isomer #25	CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4585.3	Semi standard non polar	33892256
Canesceol,4TMS,isomer #26	CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4595.0	Semi standard non polar	33892256
Canesceol,4TMS,isomer #27	CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4527.8	Semi standard non polar	33892256
Canesceol,4TMS,isomer #28	CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4534.4	Semi standard non polar	33892256
Canesceol,4TMS,isomer #29	CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4543.9	Semi standard non polar	33892256
Canesceol,4TMS,isomer #3	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O	4515.5	Semi standard non polar	33892256
Canesceol,4TMS,isomer #30	CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4638.6	Semi standard non polar	33892256
Canesceol,4TMS,isomer #31	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4572.3	Semi standard non polar	33892256
Canesceol,4TMS,isomer #32	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4574.1	Semi standard non polar	33892256
Canesceol,4TMS,isomer #33	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4584.3	Semi standard non polar	33892256
Canesceol,4TMS,isomer #34	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4697.6	Semi standard non polar	33892256
Canesceol,4TMS,isomer #35	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4682.0	Semi standard non polar	33892256
Canesceol,4TMS,isomer #4	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C	4579.2	Semi standard non polar	33892256
Canesceol,4TMS,isomer #5	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O	4473.4	Semi standard non polar	33892256
Canesceol,4TMS,isomer #6	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O	4476.6	Semi standard non polar	33892256
Canesceol,4TMS,isomer #7	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O[Si](C)(C)C	4540.7	Semi standard non polar	33892256
Canesceol,4TMS,isomer #8	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4519.8	Semi standard non polar	33892256
Canesceol,4TMS,isomer #9	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4526.7	Semi standard non polar	33892256
Canesceol,1TBDMS,isomer #1	CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O	5137.3	Semi standard non polar	33892256
Canesceol,1TBDMS,isomer #2	CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C(C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O	5147.5	Semi standard non polar	33892256
Canesceol,1TBDMS,isomer #3	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O	5182.9	Semi standard non polar	33892256
Canesceol,1TBDMS,isomer #4	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O)C1O	5152.1	Semi standard non polar	33892256
Canesceol,1TBDMS,isomer #5	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5185.9	Semi standard non polar	33892256
Canesceol,1TBDMS,isomer #6	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5206.3	Semi standard non polar	33892256
Canesceol,1TBDMS,isomer #7	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5211.5	Semi standard non polar	33892256
Canesceol,2TBDMS,isomer #1	CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4C(O[Si](C)(C)C(C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O	5259.7	Semi standard non polar	33892256
Canesceol,2TBDMS,isomer #10	CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C(C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5298.8	Semi standard non polar	33892256
Canesceol,2TBDMS,isomer #11	CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C(C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5323.3	Semi standard non polar	33892256
Canesceol,2TBDMS,isomer #12	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O)C1O	5327.1	Semi standard non polar	33892256
Canesceol,2TBDMS,isomer #13	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5340.3	Semi standard non polar	33892256
Canesceol,2TBDMS,isomer #14	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5357.9	Semi standard non polar	33892256
Canesceol,2TBDMS,isomer #15	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5378.2	Semi standard non polar	33892256
Canesceol,2TBDMS,isomer #16	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5314.8	Semi standard non polar	33892256
Canesceol,2TBDMS,isomer #17	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5334.5	Semi standard non polar	33892256
Canesceol,2TBDMS,isomer #18	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5352.6	Semi standard non polar	33892256
Canesceol,2TBDMS,isomer #19	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5389.8	Semi standard non polar	33892256
Canesceol,2TBDMS,isomer #2	CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O	5312.1	Semi standard non polar	33892256
Canesceol,2TBDMS,isomer #20	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5385.1	Semi standard non polar	33892256
Canesceol,2TBDMS,isomer #21	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5401.0	Semi standard non polar	33892256
Canesceol,2TBDMS,isomer #3	CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O)C1O	5297.1	Semi standard non polar	33892256
Canesceol,2TBDMS,isomer #4	CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5294.4	Semi standard non polar	33892256
Canesceol,2TBDMS,isomer #5	CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5315.2	Semi standard non polar	33892256
Canesceol,2TBDMS,isomer #6	CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5336.8	Semi standard non polar	33892256
Canesceol,2TBDMS,isomer #7	CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C(C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O	5333.2	Semi standard non polar	33892256
Canesceol,2TBDMS,isomer #8	CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C(C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O)C1O	5284.6	Semi standard non polar	33892256
Canesceol,2TBDMS,isomer #9	CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C(C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5278.2	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 - Canesceol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f9i-1548190000-43aea57d66cac0f06cc7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canesceol GC-MS (1 TMS) - 70eV, Positive	splash10-0201-2713619000-815ed43226fdde28b670	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canesceol GC-MS ("Canesceol,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canesceol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canesceol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canesceol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canesceol GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canesceol GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canesceol GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_16) - 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 - Canesceol 10V, Positive-QTOF	splash10-0pc0-0002590000-bacb1db7e3cf1cb9f9bf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canesceol 20V, Positive-QTOF	splash10-0a4i-0103930000-80ccae5f88cf8db7c135	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canesceol 40V, Positive-QTOF	splash10-0a4i-1304900000-0a91d64b4abd7fb1dc4c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canesceol 10V, Negative-QTOF	splash10-0gi1-0001590000-15c19dbe6566759d9011	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canesceol 20V, Negative-QTOF	splash10-0uk9-1104940000-e172272a85a3c1b9c0ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canesceol 40V, Negative-QTOF	splash10-0096-2009400000-b0520814b9e5c79b73f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canesceol 10V, Negative-QTOF	splash10-014i-0000190000-ae630e265649f8f7f67a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canesceol 20V, Negative-QTOF	splash10-06dj-5002590000-29ac0acf7281f8b0c269	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canesceol 40V, Negative-QTOF	splash10-05br-7007940000-f2b16dc4e2e4ea6bb3d4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canesceol 10V, Positive-QTOF	splash10-0ldi-0000390000-a8d52ead5b0b87868c1b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canesceol 20V, Positive-QTOF	splash10-0ldr-0107890000-ee55ba665ba184fd8133	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canesceol 40V, Positive-QTOF	splash10-052f-7721930000-e2807e8e345ea620dc3a	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB012343

KNApSAcK ID

Not Available

Chemspider ID

2959996

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3729509

PDB ID

Not Available

ChEBI ID

191479

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1840371

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 Canesceol (HMDB0034084)

MOL for HMDB0034084 (Canesceol)

3D MOL for HMDB0034084 (Canesceol)

3D SDF for HMDB0034084 (Canesceol)

3D-SDF for HMDB0034084 (Canesceol)

PDB for HMDB0034084 (Canesceol)

3D PDB for HMDB0034084 (Canesceol)

SMILES for HMDB0034084 (Canesceol)

INCHI for HMDB0034084 (Canesceol)

Structure for HMDB0034084 (Canesceol)

3D Structure for HMDB0034084 (Canesceol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra