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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:37 UTC

Update Date

2022-03-07 02:52:07 UTC

HMDB ID

HMDB0029313

Secondary Accession Numbers

HMDB29313

Metabolite Identification

Common Name

Canescein

Description

Canescein 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 Canescein.

Structure

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


  Mrv0541 05061304432D          

 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
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  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
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 15 12  1  0  0  0  0
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 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

HMDB0029313
     RDKit          3D
Canescein
 82 87  0  0  0  0  0  0  0  0999 V2000
    7.5515    1.3739   -2.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 82  1  0
M  END


  Mrv0541 05061304432D          

 40 45  0  0  0  0            999 V2000
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    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
 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
 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  2  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
 35 24  1  0  0  0  0
 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
> <DATABASE_ID>
HMDB0029313

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O11/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/h9,13-14,16-19,21-25,31,33-37H,3-8,10-12H2,1-2H3

> <INCHI_KEY>
AZOXLPPOBHVORY-UHFFFAOYSA-N

> <FORMULA>
C29H42O11

> <MOLECULAR_WEIGHT>
566.6372

> <EXACT_MASS>
566.272712186

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
59.60791369005592

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-1.1643533133333341

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.212662989550353

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.18144687919522

> <JCHEM_PKA_STRONGEST_BASIC>
-2.853557163907902

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999995

> <JCHEM_REFRACTIVITY>
138.37900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029313
     RDKit          3D
Canescein
 82 87  0  0  0  0  0  0  0  0999 V2000
    7.5515    1.3739   -2.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9490    0.9591   -1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648    0.4528   -1.4469 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644    0.2471   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626   -0.5547   -0.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711    0.0658   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747    0.2916   -1.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629    0.7355   -1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0563    0.2685    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890    1.2507    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    1.0298    2.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263    0.1383    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3003    1.2007   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6807    2.4207   -0.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859    1.2359    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3006   -0.1150    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6183   -0.4681    1.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6070   -0.2448   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6021    0.7682   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6196    1.7510    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8666    2.4943    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2005    3.5038    1.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6343    1.9090   -0.3515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9165    0.8428   -0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1252   -0.2033   -1.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9781   -1.2038   -1.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244   -1.2199   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0052   -2.4283    0.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601   -1.1953   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -2.2529    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471   -1.7980    1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798   -1.0847    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212   -1.8698   -0.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986   -0.8311    0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8412   -0.3997    0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4326    0.5915    1.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9731   -1.1418    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7671   -1.7384    1.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8311   -0.1056   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6304    0.4794    0.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5032    1.9437   -2.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8786    1.8504   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131    1.2119    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414    1.0521    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    1.1397   -1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9508   -0.5663   -2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966    1.8559   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480    0.4048   -2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287    2.1541    0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152    0.2393    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519    1.0591   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530    3.1574   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2683    1.9655   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675    1.5930    1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4346   -1.5679    1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0732    0.1523    2.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151   -0.3501    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9799   -1.2764   -0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8221    1.9834    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4545   -0.1050   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7936    0.8586   -1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9286   -0.5400   -2.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7839    0.8017   -2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720   -0.9836   -2.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4173   -2.1820   -2.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7623   -3.1618   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046   -1.3740   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419   -2.4888    1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660   -3.1998    0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231   -1.2108    2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899   -2.7235    1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395   -2.6125   -0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655   -1.7704    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764   -0.2977    1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2376   -1.0458    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3883    0.4048    2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163   -1.9188   -0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9984   -2.6533    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4598   -0.6058   -1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1346    1.2222    0.0180 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  2  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
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 18 25  1  0
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  4 35  1  0
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 29 12  1  0
 27 16  1  0
 24 19  1  0
  1 41  1  0
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  1 43  1  0
  2 44  1  0
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  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
 10 51  1  0
 12 52  1  0
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 17 57  1  0
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 36 78  1  0
 37 79  1  0
 38 80  1  0
 39 81  1  0
 40 82  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    HMDB0029313
HETATM    1  C1  UNL     1       7.551   1.374  -2.515  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.949   0.959  -1.200  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.665   0.453  -1.447  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.964   0.247  -0.277  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.863  -0.555  -0.565  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.671   0.066  -0.192  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.875   0.292  -1.441  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.463   0.736  -1.211  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.056   0.268   0.123  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.389   1.251   1.157  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.133   1.030   2.327  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.526   0.138   0.211  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.300   1.201  -0.527  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.681   2.421  -0.260  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.686   1.236   0.131  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.301  -0.115   0.253  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.618  -0.468   1.712  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.607  -0.245  -0.496  1.00  0.00           C  
HETATM   19  C15 UNL     1      -6.602   0.768  -0.174  1.00  0.00           C  
HETATM   20  C16 UNL     1      -6.620   1.751   0.698  1.00  0.00           C  
HETATM   21  C17 UNL     1      -7.867   2.494   0.628  1.00  0.00           C  
HETATM   22  O5  UNL     1      -8.201   3.504   1.338  1.00  0.00           O  
HETATM   23  O6  UNL     1      -8.634   1.909  -0.351  1.00  0.00           O  
HETATM   24  C18 UNL     1      -7.917   0.843  -0.885  1.00  0.00           C  
HETATM   25  C19 UNL     1      -5.125  -0.203  -1.930  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.978  -1.204  -1.852  1.00  0.00           C  
HETATM   27  C21 UNL     1      -3.524  -1.220  -0.409  1.00  0.00           C  
HETATM   28  O7  UNL     1      -4.005  -2.428   0.146  1.00  0.00           O  
HETATM   29  C22 UNL     1      -2.060  -1.195  -0.236  1.00  0.00           C  
HETATM   30  C23 UNL     1      -1.536  -2.253   0.724  1.00  0.00           C  
HETATM   31  C24 UNL     1      -0.247  -1.798   1.405  1.00  0.00           C  
HETATM   32  C25 UNL     1       0.580  -1.085   0.391  1.00  0.00           C  
HETATM   33  O8  UNL     1       0.621  -1.870  -0.758  1.00  0.00           O  
HETATM   34  C26 UNL     1       1.999  -0.831   0.809  1.00  0.00           C  
HETATM   35  C27 UNL     1       5.841  -0.400   0.799  1.00  0.00           C  
HETATM   36  O9  UNL     1       6.433   0.592   1.597  1.00  0.00           O  
HETATM   37  C28 UNL     1       6.973  -1.142   0.128  1.00  0.00           C  
HETATM   38  O10 UNL     1       7.767  -1.738   1.096  1.00  0.00           O  
HETATM   39  C29 UNL     1       7.831  -0.106  -0.585  1.00  0.00           C  
HETATM   40  O11 UNL     1       8.630   0.479   0.412  1.00  0.00           O  
HETATM   41  H1  UNL     1       8.503   1.944  -2.345  1.00  0.00           H  
HETATM   42  H2  UNL     1       6.823   1.980  -3.090  1.00  0.00           H  
HETATM   43  H3  UNL     1       7.742   0.449  -3.110  1.00  0.00           H  
HETATM   44  H4  UNL     1       6.879   1.850  -0.521  1.00  0.00           H  
HETATM   45  H5  UNL     1       4.613   1.212   0.193  1.00  0.00           H  
HETATM   46  H6  UNL     1       2.941   1.052   0.242  1.00  0.00           H  
HETATM   47  H7  UNL     1       2.386   1.140  -1.986  1.00  0.00           H  
HETATM   48  H8  UNL     1       1.951  -0.566  -2.168  1.00  0.00           H  
HETATM   49  H9  UNL     1       0.397   1.856  -1.201  1.00  0.00           H  
HETATM   50  H10 UNL     1      -0.148   0.405  -2.064  1.00  0.00           H  
HETATM   51  H11 UNL     1       0.929   2.154   0.939  1.00  0.00           H  
HETATM   52  H12 UNL     1      -1.815   0.239   1.298  1.00  0.00           H  
HETATM   53  H13 UNL     1      -2.352   1.059  -1.603  1.00  0.00           H  
HETATM   54  H14 UNL     1      -2.053   3.157  -0.811  1.00  0.00           H  
HETATM   55  H15 UNL     1      -4.268   1.966  -0.447  1.00  0.00           H  
HETATM   56  H16 UNL     1      -3.467   1.593   1.182  1.00  0.00           H  
HETATM   57  H17 UNL     1      -4.435  -1.568   1.835  1.00  0.00           H  
HETATM   58  H18 UNL     1      -4.073   0.152   2.420  1.00  0.00           H  
HETATM   59  H19 UNL     1      -5.715  -0.350   1.918  1.00  0.00           H  
HETATM   60  H20 UNL     1      -5.980  -1.276  -0.318  1.00  0.00           H  
HETATM   61  H21 UNL     1      -5.822   1.983   1.379  1.00  0.00           H  
HETATM   62  H22 UNL     1      -8.454  -0.105  -0.594  1.00  0.00           H  
HETATM   63  H23 UNL     1      -7.794   0.859  -1.976  1.00  0.00           H  
HETATM   64  H24 UNL     1      -5.929  -0.540  -2.607  1.00  0.00           H  
HETATM   65  H25 UNL     1      -4.784   0.802  -2.237  1.00  0.00           H  
HETATM   66  H26 UNL     1      -3.172  -0.984  -2.559  1.00  0.00           H  
HETATM   67  H27 UNL     1      -4.417  -2.182  -2.169  1.00  0.00           H  
HETATM   68  H28 UNL     1      -3.762  -3.162  -0.463  1.00  0.00           H  
HETATM   69  H29 UNL     1      -1.605  -1.374  -1.257  1.00  0.00           H  
HETATM   70  H30 UNL     1      -2.242  -2.489   1.532  1.00  0.00           H  
HETATM   71  H31 UNL     1      -1.366  -3.200   0.166  1.00  0.00           H  
HETATM   72  H32 UNL     1      -0.523  -1.211   2.280  1.00  0.00           H  
HETATM   73  H33 UNL     1       0.290  -2.723   1.699  1.00  0.00           H  
HETATM   74  H34 UNL     1       1.240  -2.613  -0.576  1.00  0.00           H  
HETATM   75  H35 UNL     1       2.566  -1.770   0.994  1.00  0.00           H  
HETATM   76  H36 UNL     1       1.976  -0.298   1.782  1.00  0.00           H  
HETATM   77  H37 UNL     1       5.238  -1.046   1.463  1.00  0.00           H  
HETATM   78  H38 UNL     1       6.388   0.405   2.547  1.00  0.00           H  
HETATM   79  H39 UNL     1       6.616  -1.919  -0.571  1.00  0.00           H  
HETATM   80  H40 UNL     1       7.998  -2.653   0.830  1.00  0.00           H  
HETATM   81  H41 UNL     1       8.460  -0.606  -1.323  1.00  0.00           H  
HETATM   82  H42 UNL     1       9.135   1.222   0.018  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   11   51
CONECT   12   13   29   52
CONECT   13   14   15   53
CONECT   14   54
CONECT   15   16   55   56
CONECT   16   17   18   27
CONECT   17   57   58   59
CONECT   18   19   25   60
CONECT   19   20   20   24
CONECT   20   21   61
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   62   63
CONECT   25   26   64   65
CONECT   26   27   66   67
CONECT   27   28   29
CONECT   28   68
CONECT   29   30   69
CONECT   30   31   70   71
CONECT   31   32   72   73
CONECT   32   33   34
CONECT   33   74
CONECT   34   75   76
CONECT   35   36   37   77
CONECT   36   78
CONECT   37   38   39   79
CONECT   38   80
CONECT   39   40   81
CONECT   40   82
END

HMDB0029313
     RDKit          3D
Canescein
 82 87  0  0  0  0  0  0  0  0999 V2000
    7.5515    1.3739   -2.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9490    0.9591   -1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648    0.4528   -1.4469 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644    0.2471   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626   -0.5547   -0.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711    0.0658   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747    0.2916   -1.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629    0.7355   -1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0563    0.2685    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890    1.2507    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    1.0298    2.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263    0.1383    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3003    1.2007   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6807    2.4207   -0.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859    1.2359    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3006   -0.1150    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6183   -0.4681    1.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6070   -0.2448   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6021    0.7682   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6196    1.7510    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8666    2.4943    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2005    3.5038    1.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6343    1.9090   -0.3515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9165    0.8428   -0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1252   -0.2033   -1.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9781   -1.2038   -1.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244   -1.2199   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0052   -2.4283    0.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601   -1.1953   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -2.2529    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471   -1.7980    1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798   -1.0847    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212   -1.8698   -0.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986   -0.8311    0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8412   -0.3997    0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4326    0.5915    1.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9731   -1.1418    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7671   -1.7384    1.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8311   -0.1056   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6304    0.4794    0.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5032    1.9437   -2.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8226    1.9798   -3.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7423    0.4493   -3.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8786    1.8504   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131    1.2119    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414    1.0521    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    1.1397   -1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9508   -0.5663   -2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966    1.8559   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480    0.4048   -2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287    2.1541    0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152    0.2393    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519    1.0591   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530    3.1574   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2683    1.9655   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675    1.5930    1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4346   -1.5679    1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0732    0.1523    2.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151   -0.3501    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9799   -1.2764   -0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8221    1.9834    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4545   -0.1050   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7936    0.8586   -1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9286   -0.5400   -2.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7839    0.8017   -2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720   -0.9836   -2.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4173   -2.1820   -2.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7623   -3.1618   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046   -1.3740   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419   -2.4888    1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660   -3.1998    0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231   -1.2108    2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899   -2.7235    1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395   -2.6125   -0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655   -1.7704    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764   -0.2977    1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2376   -1.0458    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3883    0.4048    2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163   -1.9188   -0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9984   -2.6533    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4598   -0.6058   -1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1346    1.2222    0.0180 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  2  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
 12 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 20 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 28 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 33 74  1  0
 34 75  1  0
 34 76  1  0
 35 77  1  0
 36 78  1  0
 37 79  1  0
 38 80  1  0
 39 81  1  0
 40 82  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₄₂O₁₁

Average Molecular Weight

566.6372

Monoisotopic Molecular Weight

566.272712186

IUPAC Name

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

Traditional Name

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

CAS Registry Number

22333-73-9

SMILES

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

InChI Identifier

InChI=1S/C29H42O11/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/h9,13-14,16-19,21-25,31,33-37H,3-8,10-12H2,1-2H3

InChI Key

AZOXLPPOBHVORY-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-oxosteroid
14-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
11-hydroxysteroid
Oxosteroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
2-furanone
Monosaccharide
Oxane
Enoate ester
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Dihydrofuran
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Aldehyde
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Alcohol
Organooxygen compound
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: HMDB0029313)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0029313)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029313)

Source

Endogenous

Endogenous (HMDB: HMDB0029313)

Animal

Animal (HMDB: HMDB0029313)

Exogenous

Food

Food (HMDB: HMDB0029313)

Exogenous (HMDB: HMDB0029313)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0029313)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0029313)

Lipid metabolism pathway (HMDB: HMDB0029313)

Cellular process

Cell signaling (HMDB: HMDB0029313)

Biochemical process

Lipid transport (HMDB: HMDB0029313)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0029313)

Molecular messenger

Signaling molecule (HMDB: HMDB0029313)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029313)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	192 - 194 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.55 g/L	ALOGPS
logP	-0.71	ALOGPS
logP	-1.2	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	138.38 m³·mol⁻¹	ChemAxon
Polarizability	59.61 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]+	226.099	31661259
DarkChem	[M-H]-	217.797	31661259
DeepCCS	[M+H]+	223.994	30932474
DeepCCS	[M-H]-	221.599	30932474
DeepCCS	[M-2H]-	254.483	30932474
DeepCCS	[M+Na]+	229.907	30932474
AllCCS	[M+H]+	230.8	32859911
AllCCS	[M+H-H2O]+	229.8	32859911
AllCCS	[M+NH4]+	231.8	32859911
AllCCS	[M+Na]+	232.1	32859911
AllCCS	[M-H]-	223.2	32859911
AllCCS	[M+Na-2H]-	225.5	32859911
AllCCS	[M+HCOO]-	228.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.78 minutes	32390414
Predicted by Siyang on May 30, 2022	11.7641 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.18 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2471.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	175.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	156.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	172.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	112.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	396.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	472.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	204.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	837.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	395.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1304.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	310.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	295.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	372.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	217.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	168.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Canescein	CC1OC(OC2CCC3(C=O)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O	3702.1	Standard polar	33892256
Canescein	CC1OC(OC2CCC3(C=O)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O	4090.4	Standard non polar	33892256
Canescein	CC1OC(OC2CCC3(C=O)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O	5085.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Canescein,1TMS,isomer #1	CC1OC(OC2CCC3(C=O)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O	4908.8	Semi standard non polar	33892256
Canescein,1TMS,isomer #2	CC1OC(OC2CCC3(C=O)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O	4960.9	Semi standard non polar	33892256
Canescein,1TMS,isomer #3	CC1OC(OC2CCC3(C=O)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O	4935.2	Semi standard non polar	33892256
Canescein,1TMS,isomer #4	CC1OC(OC2CCC3(C=O)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O	4937.3	Semi standard non polar	33892256
Canescein,1TMS,isomer #5	CC1OC(OC2CCC3(C=O)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O	4958.4	Semi standard non polar	33892256
Canescein,1TMS,isomer #6	CC1OC(OC2CCC3(C=O)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C	4970.7	Semi standard non polar	33892256
Canescein,2TMS,isomer #1	CC1OC(OC2CCC3(C=O)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	4880.3	Semi standard non polar	33892256
Canescein,2TMS,isomer #10	CC1OC(OC2CCC3(C=O)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	4851.9	Semi standard non polar	33892256
Canescein,2TMS,isomer #11	CC1OC(OC2CCC3(C=O)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	4868.5	Semi standard non polar	33892256
Canescein,2TMS,isomer #12	CC1OC(OC2CCC3(C=O)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	4895.1	Semi standard non polar	33892256
Canescein,2TMS,isomer #13	CC1OC(OC2CCC3(C=O)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	4903.2	Semi standard non polar	33892256
Canescein,2TMS,isomer #14	CC1OC(OC2CCC3(C=O)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	4904.4	Semi standard non polar	33892256
Canescein,2TMS,isomer #15	CC1OC(OC2CCC3(C=O)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	4918.1	Semi standard non polar	33892256
Canescein,2TMS,isomer #2	CC1OC(OC2CCC3(C=O)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	4827.6	Semi standard non polar	33892256
Canescein,2TMS,isomer #3	CC1OC(OC2CCC3(C=O)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	4800.3	Semi standard non polar	33892256
Canescein,2TMS,isomer #4	CC1OC(OC2CCC3(C=O)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	4819.1	Semi standard non polar	33892256
Canescein,2TMS,isomer #5	CC1OC(OC2CCC3(C=O)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	4854.4	Semi standard non polar	33892256
Canescein,2TMS,isomer #6	CC1OC(OC2CCC3(C=O)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	4885.2	Semi standard non polar	33892256
Canescein,2TMS,isomer #7	CC1OC(OC2CCC3(C=O)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	4872.8	Semi standard non polar	33892256
Canescein,2TMS,isomer #8	CC1OC(OC2CCC3(C=O)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	4887.9	Semi standard non polar	33892256
Canescein,2TMS,isomer #9	CC1OC(OC2CCC3(C=O)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	4916.9	Semi standard non polar	33892256
Canescein,3TMS,isomer #1	CC1OC(OC2CCC3(C=O)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	4726.1	Semi standard non polar	33892256
Canescein,3TMS,isomer #10	CC1OC(OC2CCC3(C=O)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	4715.3	Semi standard non polar	33892256
Canescein,3TMS,isomer #11	CC1OC(OC2CCC3(C=O)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	4690.2	Semi standard non polar	33892256
Canescein,3TMS,isomer #12	CC1OC(OC2CCC3(C=O)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	4717.5	Semi standard non polar	33892256
Canescein,3TMS,isomer #13	CC1OC(OC2CCC3(C=O)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	4761.6	Semi standard non polar	33892256
Canescein,3TMS,isomer #14	CC1OC(OC2CCC3(C=O)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	4761.5	Semi standard non polar	33892256
Canescein,3TMS,isomer #15	CC1OC(OC2CCC3(C=O)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	4755.5	Semi standard non polar	33892256
Canescein,3TMS,isomer #16	CC1OC(OC2CCC3(C=O)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	4773.9	Semi standard non polar	33892256
Canescein,3TMS,isomer #17	CC1OC(OC2CCC3(C=O)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	4755.8	Semi standard non polar	33892256
Canescein,3TMS,isomer #18	CC1OC(OC2CCC3(C=O)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	4753.7	Semi standard non polar	33892256
Canescein,3TMS,isomer #19	CC1OC(OC2CCC3(C=O)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	4771.0	Semi standard non polar	33892256
Canescein,3TMS,isomer #2	CC1OC(OC2CCC3(C=O)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	4684.1	Semi standard non polar	33892256
Canescein,3TMS,isomer #20	CC1OC(OC2CCC3(C=O)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	4838.3	Semi standard non polar	33892256
Canescein,3TMS,isomer #3	CC1OC(OC2CCC3(C=O)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	4704.1	Semi standard non polar	33892256
Canescein,3TMS,isomer #4	CC1OC(OC2CCC3(C=O)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	4751.0	Semi standard non polar	33892256
Canescein,3TMS,isomer #5	CC1OC(OC2CCC3(C=O)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	4637.5	Semi standard non polar	33892256
Canescein,3TMS,isomer #6	CC1OC(OC2CCC3(C=O)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	4661.5	Semi standard non polar	33892256
Canescein,3TMS,isomer #7	CC1OC(OC2CCC3(C=O)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	4701.5	Semi standard non polar	33892256
Canescein,3TMS,isomer #8	CC1OC(OC2CCC3(C=O)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	4696.5	Semi standard non polar	33892256
Canescein,3TMS,isomer #9	CC1OC(OC2CCC3(C=O)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	4699.0	Semi standard non polar	33892256
Canescein,4TMS,isomer #1	CC1OC(OC2CCC3(C=O)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	4487.9	Semi standard non polar	33892256
Canescein,4TMS,isomer #10	CC1OC(OC2CCC3(C=O)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	4587.1	Semi standard non polar	33892256
Canescein,4TMS,isomer #11	CC1OC(OC2CCC3(C=O)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	4551.5	Semi standard non polar	33892256
Canescein,4TMS,isomer #12	CC1OC(OC2CCC3(C=O)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	4557.8	Semi standard non polar	33892256
Canescein,4TMS,isomer #13	CC1OC(OC2CCC3(C=O)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	4569.1	Semi standard non polar	33892256
Canescein,4TMS,isomer #14	CC1OC(OC2CCC3(C=O)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	4662.1	Semi standard non polar	33892256
Canescein,4TMS,isomer #15	CC1OC(OC2CCC3(C=O)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	4653.2	Semi standard non polar	33892256
Canescein,4TMS,isomer #2	CC1OC(OC2CCC3(C=O)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	4488.0	Semi standard non polar	33892256
Canescein,4TMS,isomer #3	CC1OC(OC2CCC3(C=O)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	4563.2	Semi standard non polar	33892256
Canescein,4TMS,isomer #4	CC1OC(OC2CCC3(C=O)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	4526.8	Semi standard non polar	33892256
Canescein,4TMS,isomer #5	CC1OC(OC2CCC3(C=O)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	4534.9	Semi standard non polar	33892256
Canescein,4TMS,isomer #6	CC1OC(OC2CCC3(C=O)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	4547.4	Semi standard non polar	33892256
Canescein,4TMS,isomer #7	CC1OC(OC2CCC3(C=O)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	4490.5	Semi standard non polar	33892256
Canescein,4TMS,isomer #8	CC1OC(OC2CCC3(C=O)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	4502.2	Semi standard non polar	33892256
Canescein,4TMS,isomer #9	CC1OC(OC2CCC3(C=O)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	4514.7	Semi standard non polar	33892256
Canescein,1TBDMS,isomer #1	CC1OC(OC2CCC3(C=O)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	5135.5	Semi standard non polar	33892256
Canescein,1TBDMS,isomer #2	CC1OC(OC2CCC3(C=O)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	5163.1	Semi standard non polar	33892256
Canescein,1TBDMS,isomer #3	CC1OC(OC2CCC3(C=O)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	5140.4	Semi standard non polar	33892256
Canescein,1TBDMS,isomer #4	CC1OC(OC2CCC3(C=O)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	5161.7	Semi standard non polar	33892256
Canescein,1TBDMS,isomer #5	CC1OC(OC2CCC3(C=O)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	5184.4	Semi standard non polar	33892256
Canescein,1TBDMS,isomer #6	CC1OC(OC2CCC3(C=O)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	5196.1	Semi standard non polar	33892256
Canescein,2TBDMS,isomer #1	CC1OC(OC2CCC3(C=O)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	5320.0	Semi standard non polar	33892256
Canescein,2TBDMS,isomer #10	CC1OC(OC2CCC3(C=O)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	5292.9	Semi standard non polar	33892256
Canescein,2TBDMS,isomer #11	CC1OC(OC2CCC3(C=O)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	5314.4	Semi standard non polar	33892256
Canescein,2TBDMS,isomer #12	CC1OC(OC2CCC3(C=O)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	5336.5	Semi standard non polar	33892256
Canescein,2TBDMS,isomer #13	CC1OC(OC2CCC3(C=O)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	5357.7	Semi standard non polar	33892256
Canescein,2TBDMS,isomer #14	CC1OC(OC2CCC3(C=O)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	5353.0	Semi standard non polar	33892256
Canescein,2TBDMS,isomer #15	CC1OC(OC2CCC3(C=O)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	5367.7	Semi standard non polar	33892256
Canescein,2TBDMS,isomer #2	CC1OC(OC2CCC3(C=O)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	5277.2	Semi standard non polar	33892256
Canescein,2TBDMS,isomer #3	CC1OC(OC2CCC3(C=O)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	5255.1	Semi standard non polar	33892256
Canescein,2TBDMS,isomer #4	CC1OC(OC2CCC3(C=O)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	5277.5	Semi standard non polar	33892256
Canescein,2TBDMS,isomer #5	CC1OC(OC2CCC3(C=O)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	5305.9	Semi standard non polar	33892256
Canescein,2TBDMS,isomer #6	CC1OC(OC2CCC3(C=O)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	5317.0	Semi standard non polar	33892256
Canescein,2TBDMS,isomer #7	CC1OC(OC2CCC3(C=O)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	5310.4	Semi standard non polar	33892256
Canescein,2TBDMS,isomer #8	CC1OC(OC2CCC3(C=O)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	5327.8	Semi standard non polar	33892256
Canescein,2TBDMS,isomer #9	CC1OC(OC2CCC3(C=O)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	5355.3	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 - Canescein GC-MS (Non-derivatized) - 70eV, Positive	splash10-002k-1626190000-6f084d7562f2c1b9ffe7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canescein GC-MS (1 TMS) - 70eV, Positive	splash10-00di-5243409000-46e4e4ffd1eedc4031a9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canescein GC-MS ("Canescein,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canescein GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canescein GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canescein GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canescein GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canescein GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canescein GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canescein GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canescein GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canescein GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canescein GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canescein GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canescein GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canescein GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canescein GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canescein GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canescein GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canescein GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canescein GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canescein GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canescein GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canescein GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canescein GC-MS (TMS_3_2) - 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 - Canescein 10V, Positive-QTOF	splash10-0f7t-0002690000-6428e8259558b0eac75e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canescein 20V, Positive-QTOF	splash10-0udi-0103920000-58cec75fb20e2585213c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canescein 40V, Positive-QTOF	splash10-0udi-1304900000-956902efb88e12d13c3d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canescein 10V, Positive-QTOF	splash10-0f7t-0002690000-6428e8259558b0eac75e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canescein 20V, Positive-QTOF	splash10-0udi-0103920000-58cec75fb20e2585213c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canescein 40V, Positive-QTOF	splash10-0udi-1304900000-956902efb88e12d13c3d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canescein 10V, Positive-QTOF	splash10-0f7t-0002690000-6428e8259558b0eac75e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canescein 20V, Positive-QTOF	splash10-0udi-0103920000-58cec75fb20e2585213c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canescein 40V, Positive-QTOF	splash10-0udi-1304900000-956902efb88e12d13c3d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canescein 10V, Negative-QTOF	splash10-014i-0001690000-462e9ab68bf165fbf0ee	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canescein 20V, Negative-QTOF	splash10-0uxr-1102930000-856c4cd3e828f8fe6a5f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canescein 40V, Negative-QTOF	splash10-00n0-2009400000-344cff6bd023e0697096	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canescein 10V, Negative-QTOF	splash10-014i-0001690000-462e9ab68bf165fbf0ee	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canescein 20V, Negative-QTOF	splash10-0uxr-1102930000-856c4cd3e828f8fe6a5f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canescein 40V, Negative-QTOF	splash10-00n0-2009400000-344cff6bd023e0697096	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canescein 10V, Negative-QTOF	splash10-014i-0001690000-462e9ab68bf165fbf0ee	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canescein 20V, Negative-QTOF	splash10-0uxr-1102930000-856c4cd3e828f8fe6a5f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canescein 40V, Negative-QTOF	splash10-00n0-2009400000-344cff6bd023e0697096	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canescein 10V, Positive-QTOF	splash10-01ba-0000190000-8e3a83efd0be4c497da9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canescein 20V, Positive-QTOF	splash10-00fs-0005590000-a5a0ac740b65ace0a1dd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canescein 40V, Positive-QTOF	splash10-0ard-6951720000-fe30e8e9d3de22e2f23b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canescein 10V, Negative-QTOF	splash10-014i-0000190000-81c1cd41a7f77576466c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canescein 20V, Negative-QTOF	splash10-014i-4002490000-8a48cdfd1448b49fccd1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canescein 40V, Negative-QTOF	splash10-0ar9-6105940000-7cb293803453f9ab1959	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

FDB000372

KNApSAcK ID

C00055245

Chemspider ID

8778426

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12315321

PDB ID

Not Available

ChEBI ID

189972

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1808281

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 Canescein (HMDB0029313)

MOL for HMDB0029313 (Canescein)

3D MOL for HMDB0029313 (Canescein)

3D SDF for HMDB0029313 (Canescein)

3D-SDF for HMDB0029313 (Canescein)

PDB for HMDB0029313 (Canescein)

3D PDB for HMDB0029313 (Canescein)

SMILES for HMDB0029313 (Canescein)

INCHI for HMDB0029313 (Canescein)

Structure for HMDB0029313 (Canescein)

3D Structure for HMDB0029313 (Canescein)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra