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Showing metabocard for Canesceol (HMDB0034084)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:52:21 UTC
Update Date2022-03-07 02:53:58 UTC
HMDB IDHMDB0034084
Secondary Accession Numbers
  • HMDB34084
Metabolite Identification
Common NameCanesceol
DescriptionCanesceol 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. Canesceol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862507
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034084 (Canesceol)


  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
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    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
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    6.1232   -0.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5914    0.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 40 16  1  0  0  0  0
 40 25  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034084 (Canesceol)

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
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 38 82  1  0
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 40 84  1  0
M  END
Download

3D SDF for HMDB0034084 (Canesceol)


  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
    2.0914    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9354   -0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2157    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
 25 24  1  0  0  0  0
 26  2  1  0  0  0  0
 26 11  1  0  0  0  0
 26 17  1  0  0  0  0
 27  6  1  0  0  0  0
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 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  8  1  0  0  0  0
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 35 24  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

$$$$
Download

3D-SDF for HMDB0034084 (Canesceol)

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
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    5.7095   -0.9038   -0.1059 O   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
   -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
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    5.1046    2.5892    0.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2486    1.6140    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0021    0.2662    2.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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    0.0475   -2.7635    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9734    0.4298   -1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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  3  4  1  0
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 10 51  1  0
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 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
Download

PDB for HMDB0034084 (Canesceol)

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
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3D PDB for HMDB0034084 (Canesceol)

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
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SMILES for HMDB0034084 (Canesceol)

CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O
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INCHI for HMDB0034084 (Canesceol)

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
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC29H44O11
Average Molecular Weight568.6531
Monoisotopic Molecular Weight568.28836225
IUPAC Name4-[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 Name4-[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 Number82228-15-7
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 KeyBUGNRCRUPAIYMD-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroid lactones
Direct ParentCardenolide glycosides and derivatives
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.05 g/LALOGPS
logP-1.2ALOGPS
logP-1.5ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)7.18ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area186.37 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity139.36 m³·mol⁻¹ChemAxon
Polarizability60.4 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+225.35431661259
DarkChem[M-H]-215.81231661259
DeepCCS[M+H]+224.76530932474
DeepCCS[M-H]-222.36930932474
DeepCCS[M-2H]-255.25430932474
DeepCCS[M+Na]+230.67730932474
AllCCS[M+H]+231.632859911
AllCCS[M+H-H2O]+230.532859911
AllCCS[M+NH4]+232.632859911
AllCCS[M+Na]+232.832859911
AllCCS[M-H]-224.232859911
AllCCS[M+Na-2H]-226.632859911
AllCCS[M+HCOO]-229.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CanesceolCC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O3567.5Standard polar33892256
CanesceolCC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O4239.3Standard non polar33892256
CanesceolCC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O5204.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Canesceol,1TMS,isomer #1CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O4939.4Semi standard non polar33892256
Canesceol,1TMS,isomer #2CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O4922.0Semi standard non polar33892256
Canesceol,1TMS,isomer #3CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O4979.4Semi standard non polar33892256
Canesceol,1TMS,isomer #4CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O4952.7Semi standard non polar33892256
Canesceol,1TMS,isomer #5CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O4964.2Semi standard non polar33892256
Canesceol,1TMS,isomer #6CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O4980.6Semi standard non polar33892256
Canesceol,1TMS,isomer #7CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C4983.7Semi standard non polar33892256
Canesceol,2TMS,isomer #1CC1OC(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)C1O4844.9Semi standard non polar33892256
Canesceol,2TMS,isomer #10CC1OC(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)C1O4864.1Semi standard non polar33892256
Canesceol,2TMS,isomer #11CC1OC(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)C4890.3Semi standard non polar33892256
Canesceol,2TMS,isomer #12CC1OC(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)C1O4914.2Semi standard non polar33892256
Canesceol,2TMS,isomer #13CC1OC(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)C1O4921.9Semi standard non polar33892256
Canesceol,2TMS,isomer #14CC1OC(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)C1O4929.9Semi standard non polar33892256
Canesceol,2TMS,isomer #15CC1OC(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)C4957.2Semi standard non polar33892256
Canesceol,2TMS,isomer #16CC1OC(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)C1O4884.9Semi standard non polar33892256
Canesceol,2TMS,isomer #17CC1OC(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)C1O4908.8Semi standard non polar33892256
Canesceol,2TMS,isomer #18CC1OC(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)C4930.9Semi standard non polar33892256
Canesceol,2TMS,isomer #19CC1OC(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)C1O4956.1Semi standard non polar33892256
Canesceol,2TMS,isomer #2CC1OC(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)C1O4908.5Semi standard non polar33892256
Canesceol,2TMS,isomer #20CC1OC(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)C4952.0Semi standard non polar33892256
Canesceol,2TMS,isomer #21CC1OC(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)C4967.5Semi standard non polar33892256
Canesceol,2TMS,isomer #3CC1OC(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)C1O4894.7Semi standard non polar33892256
Canesceol,2TMS,isomer #4CC1OC(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)C1O4879.6Semi standard non polar33892256
Canesceol,2TMS,isomer #5CC1OC(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)C1O4896.2Semi standard non polar33892256
Canesceol,2TMS,isomer #6CC1OC(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)C4917.4Semi standard non polar33892256
Canesceol,2TMS,isomer #7CC1OC(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)C1O4908.8Semi standard non polar33892256
Canesceol,2TMS,isomer #8CC1OC(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)C1O4858.8Semi standard non polar33892256
Canesceol,2TMS,isomer #9CC1OC(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)C1O4849.1Semi standard non polar33892256
Canesceol,3TMS,isomer #1CC1OC(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)C1O4735.0Semi standard non polar33892256
Canesceol,3TMS,isomer #10CC1OC(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)C1O4730.7Semi standard non polar33892256
Canesceol,3TMS,isomer #11CC1OC(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)C1O4742.8Semi standard non polar33892256
Canesceol,3TMS,isomer #12CC1OC(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)C4786.4Semi standard non polar33892256
Canesceol,3TMS,isomer #13CC1OC(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)C1O4786.4Semi standard non polar33892256
Canesceol,3TMS,isomer #14CC1OC(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)C4786.0Semi standard non polar33892256
Canesceol,3TMS,isomer #15CC1OC(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)C4800.1Semi standard non polar33892256
Canesceol,3TMS,isomer #16CC1OC(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)C1O4732.8Semi standard non polar33892256
Canesceol,3TMS,isomer #17CC1OC(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)C1O4719.1Semi standard non polar33892256
Canesceol,3TMS,isomer #18CC1OC(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)C1O4734.0Semi standard non polar33892256
Canesceol,3TMS,isomer #19CC1OC(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)C4779.5Semi standard non polar33892256
Canesceol,3TMS,isomer #2CC1OC(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)C1O4696.8Semi standard non polar33892256
Canesceol,3TMS,isomer #20CC1OC(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)C1O4663.4Semi standard non polar33892256
Canesceol,3TMS,isomer #21CC1OC(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)C1O4681.9Semi standard non polar33892256
Canesceol,3TMS,isomer #22CC1OC(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)C4724.9Semi standard non polar33892256
Canesceol,3TMS,isomer #23CC1OC(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)C1O4742.7Semi standard non polar33892256
Canesceol,3TMS,isomer #24CC1OC(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)C4747.0Semi standard non polar33892256
Canesceol,3TMS,isomer #25CC1OC(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)C4755.7Semi standard non polar33892256
Canesceol,3TMS,isomer #26CC1OC(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)C1O4712.7Semi standard non polar33892256
Canesceol,3TMS,isomer #27CC1OC(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)C1O4729.9Semi standard non polar33892256
Canesceol,3TMS,isomer #28CC1OC(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)C4773.7Semi standard non polar33892256
Canesceol,3TMS,isomer #29CC1OC(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)C1O4803.5Semi standard non polar33892256
Canesceol,3TMS,isomer #3CC1OC(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)C1O4669.7Semi standard non polar33892256
Canesceol,3TMS,isomer #30CC1OC(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)C4802.4Semi standard non polar33892256
Canesceol,3TMS,isomer #31CC1OC(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)C4813.7Semi standard non polar33892256
Canesceol,3TMS,isomer #32CC1OC(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)C1O4788.6Semi standard non polar33892256
Canesceol,3TMS,isomer #33CC1OC(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)C4786.9Semi standard non polar33892256
Canesceol,3TMS,isomer #34CC1OC(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)C4802.0Semi standard non polar33892256
Canesceol,3TMS,isomer #35CC1OC(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)C4891.7Semi standard non polar33892256
Canesceol,3TMS,isomer #4CC1OC(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)C1O4673.9Semi standard non polar33892256
Canesceol,3TMS,isomer #5CC1OC(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)C4724.0Semi standard non polar33892256
Canesceol,3TMS,isomer #6CC1OC(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)C1O4745.1Semi standard non polar33892256
Canesceol,3TMS,isomer #7CC1OC(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)C1O4726.4Semi standard non polar33892256
Canesceol,3TMS,isomer #8CC1OC(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)C1O4734.5Semi standard non polar33892256
Canesceol,3TMS,isomer #9CC1OC(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)C4784.1Semi standard non polar33892256
Canesceol,4TMS,isomer #1CC1OC(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)C1O4562.2Semi standard non polar33892256
Canesceol,4TMS,isomer #10CC1OC(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)C4537.9Semi standard non polar33892256
Canesceol,4TMS,isomer #11CC1OC(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)C1O4520.9Semi standard non polar33892256
Canesceol,4TMS,isomer #12CC1OC(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)C1O4528.0Semi standard non polar33892256
Canesceol,4TMS,isomer #13CC1OC(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)C4585.7Semi standard non polar33892256
Canesceol,4TMS,isomer #14CC1OC(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)C1O4580.0Semi standard non polar33892256
Canesceol,4TMS,isomer #15CC1OC(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)C4583.0Semi standard non polar33892256
Canesceol,4TMS,isomer #16CC1OC(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)C4598.4Semi standard non polar33892256
Canesceol,4TMS,isomer #17CC1OC(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)C1O4585.0Semi standard non polar33892256
Canesceol,4TMS,isomer #18CC1OC(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)C4589.3Semi standard non polar33892256
Canesceol,4TMS,isomer #19CC1OC(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)C4601.1Semi standard non polar33892256
Canesceol,4TMS,isomer #2CC1OC(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)C1O4513.0Semi standard non polar33892256
Canesceol,4TMS,isomer #20CC1OC(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)C4684.5Semi standard non polar33892256
Canesceol,4TMS,isomer #21CC1OC(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)C1O4507.7Semi standard non polar33892256
Canesceol,4TMS,isomer #22CC1OC(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)C1O4516.2Semi standard non polar33892256
Canesceol,4TMS,isomer #23CC1OC(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)C4574.2Semi standard non polar33892256
Canesceol,4TMS,isomer #24CC1OC(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)C1O4578.2Semi standard non polar33892256
Canesceol,4TMS,isomer #25CC1OC(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)C4585.3Semi standard non polar33892256
Canesceol,4TMS,isomer #26CC1OC(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)C4595.0Semi standard non polar33892256
Canesceol,4TMS,isomer #27CC1OC(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)C1O4527.8Semi standard non polar33892256
Canesceol,4TMS,isomer #28CC1OC(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)C4534.4Semi standard non polar33892256
Canesceol,4TMS,isomer #29CC1OC(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)C4543.9Semi standard non polar33892256
Canesceol,4TMS,isomer #3CC1OC(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)C1O4515.5Semi standard non polar33892256
Canesceol,4TMS,isomer #30CC1OC(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)C4638.6Semi standard non polar33892256
Canesceol,4TMS,isomer #31CC1OC(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)C1O4572.3Semi standard non polar33892256
Canesceol,4TMS,isomer #32CC1OC(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)C4574.1Semi standard non polar33892256
Canesceol,4TMS,isomer #33CC1OC(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)C4584.3Semi standard non polar33892256
Canesceol,4TMS,isomer #34CC1OC(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)C4697.6Semi standard non polar33892256
Canesceol,4TMS,isomer #35CC1OC(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)C4682.0Semi standard non polar33892256
Canesceol,4TMS,isomer #4CC1OC(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)C4579.2Semi standard non polar33892256
Canesceol,4TMS,isomer #5CC1OC(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)C1O4473.4Semi standard non polar33892256
Canesceol,4TMS,isomer #6CC1OC(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)C1O4476.6Semi standard non polar33892256
Canesceol,4TMS,isomer #7CC1OC(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)C4540.7Semi standard non polar33892256
Canesceol,4TMS,isomer #8CC1OC(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)C1O4519.8Semi standard non polar33892256
Canesceol,4TMS,isomer #9CC1OC(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)C4526.7Semi standard non polar33892256
Canesceol,1TBDMS,isomer #1CC1OC(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)C1O5137.3Semi standard non polar33892256
Canesceol,1TBDMS,isomer #2CC1OC(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)C1O5147.5Semi standard non polar33892256
Canesceol,1TBDMS,isomer #3CC1OC(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)C1O5182.9Semi standard non polar33892256
Canesceol,1TBDMS,isomer #4CC1OC(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)C1O5152.1Semi standard non polar33892256
Canesceol,1TBDMS,isomer #5CC1OC(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)C1O5185.9Semi standard non polar33892256
Canesceol,1TBDMS,isomer #6CC1OC(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)C1O5206.3Semi standard non polar33892256
Canesceol,1TBDMS,isomer #7CC1OC(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)C5211.5Semi standard non polar33892256
Canesceol,2TBDMS,isomer #1CC1OC(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)C1O5259.7Semi standard non polar33892256
Canesceol,2TBDMS,isomer #10CC1OC(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)C1O5298.8Semi standard non polar33892256
Canesceol,2TBDMS,isomer #11CC1OC(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)C5323.3Semi standard non polar33892256
Canesceol,2TBDMS,isomer #12CC1OC(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)C1O5327.1Semi standard non polar33892256
Canesceol,2TBDMS,isomer #13CC1OC(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)C1O5340.3Semi standard non polar33892256
Canesceol,2TBDMS,isomer #14CC1OC(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)C1O5357.9Semi standard non polar33892256
Canesceol,2TBDMS,isomer #15CC1OC(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)C5378.2Semi standard non polar33892256
Canesceol,2TBDMS,isomer #16CC1OC(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)C1O5314.8Semi standard non polar33892256
Canesceol,2TBDMS,isomer #17CC1OC(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)C1O5334.5Semi standard non polar33892256
Canesceol,2TBDMS,isomer #18CC1OC(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)C5352.6Semi standard non polar33892256
Canesceol,2TBDMS,isomer #19CC1OC(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)C1O5389.8Semi standard non polar33892256
Canesceol,2TBDMS,isomer #2CC1OC(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)C1O5312.1Semi standard non polar33892256
Canesceol,2TBDMS,isomer #20CC1OC(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)C5385.1Semi standard non polar33892256
Canesceol,2TBDMS,isomer #21CC1OC(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)C5401.0Semi standard non polar33892256
Canesceol,2TBDMS,isomer #3CC1OC(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)C1O5297.1Semi standard non polar33892256
Canesceol,2TBDMS,isomer #4CC1OC(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)C1O5294.4Semi standard non polar33892256
Canesceol,2TBDMS,isomer #5CC1OC(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)C1O5315.2Semi standard non polar33892256
Canesceol,2TBDMS,isomer #6CC1OC(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)C5336.8Semi standard non polar33892256
Canesceol,2TBDMS,isomer #7CC1OC(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)C1O5333.2Semi standard non polar33892256
Canesceol,2TBDMS,isomer #8CC1OC(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)C1O5284.6Semi standard non polar33892256
Canesceol,2TBDMS,isomer #9CC1OC(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)C1O5278.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f9i-1548190000-43aea57d66cac0f06cc72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (1 TMS) - 70eV, Positivesplash10-0201-2713619000-815ed43226fdde28b6702017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS ("Canesceol,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Canesceol 10V, Positive-QTOFsplash10-0pc0-0002590000-bacb1db7e3cf1cb9f9bf2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Canesceol 20V, Positive-QTOFsplash10-0a4i-0103930000-80ccae5f88cf8db7c1352016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Canesceol 40V, Positive-QTOFsplash10-0a4i-1304900000-0a91d64b4abd7fb1dc4c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Canesceol 10V, Negative-QTOFsplash10-0gi1-0001590000-15c19dbe6566759d90112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Canesceol 20V, Negative-QTOFsplash10-0uk9-1104940000-e172272a85a3c1b9c0ef2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Canesceol 40V, Negative-QTOFsplash10-0096-2009400000-b0520814b9e5c79b73f42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Canesceol 10V, Negative-QTOFsplash10-014i-0000190000-ae630e265649f8f7f67a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Canesceol 20V, Negative-QTOFsplash10-06dj-5002590000-29ac0acf7281f8b0c2692021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Canesceol 40V, Negative-QTOFsplash10-05br-7007940000-f2b16dc4e2e4ea6bb3d42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Canesceol 10V, Positive-QTOFsplash10-0ldi-0000390000-a8d52ead5b0b87868c1b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Canesceol 20V, Positive-QTOFsplash10-0ldr-0107890000-ee55ba665ba184fd81332021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Canesceol 40V, Positive-QTOFsplash10-052f-7721930000-e2807e8e345ea620dc3a2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012343
KNApSAcK IDNot Available
Chemspider ID2959996
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3729509
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
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