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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:05 UTC

Update Date

2022-03-07 02:52:38 UTC

HMDB ID

HMDB0030633

Secondary Accession Numbers

HMDB30633

Metabolite Identification

Common Name

Castacrenin C

Description

Castacrenin C belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Castacrenin C is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, castacrenin C has been detected, but not quantified in, nuts. This could make castacrenin C a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061305242D          

 44 49  0  0  0  0            999 V2000
    4.3164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.3514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  2  0  0  0  0
  9  5  1  0  0  0  0
 10  4  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15  4  1  0  0  0  0
 16  7  1  0  0  0  0
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 29  6  1  0  0  0  0
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 39 25  2  0  0  0  0
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 41 27  2  0  0  0  0
 42  8  1  0  0  0  0
 42 26  1  0  0  0  0
 43 24  1  0  0  0  0
 43 25  1  0  0  0  0
 44 23  1  0  0  0  0
 44 27  1  0  0  0  0
M  END

HMDB0030633
     RDKit          3D
Castacrenin C
 62 67  0  0  0  0  0  0  0  0999 V2000
   -7.1239   -2.9269    0.7052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0851   -2.2679    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2093   -2.8015   -0.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976   -2.2020   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878   -2.7644   -1.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925   -4.0187   -2.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021   -2.1120   -1.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289   -2.7364   -2.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975   -0.8636   -1.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -0.1703   -1.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838    0.6501   -2.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536    0.7939   -3.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    1.3126   -3.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996    2.1198   -4.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570    1.1685   -2.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    1.8191   -3.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618    0.3449   -1.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0033    0.1246   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614   -0.6979    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1506   -0.9330    1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417   -2.2793    0.9906 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3226   -0.0639    0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3277   -0.5062    1.7858 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759    1.3819    1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    1.2611    2.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4064    2.0955    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3539    1.3855    2.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333   -1.3030    0.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317   -1.1387   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361   -1.7304    0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107   -0.3256   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090   -0.3069   -0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3718    0.9381   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067    1.5335   -0.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435    1.4647    0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3612    0.8637    1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2800    1.4290    1.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469    2.6896    2.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3433    1.3709    3.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7683   -0.4734    1.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8526   -1.0246    0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6879   -0.3863    0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799   -0.9547   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544   -4.4642   -2.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845   -2.2435   -3.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7748    1.3672   -4.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307    2.6619   -4.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610    2.4301   -3.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877    0.6172   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8317   -0.7706    2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7780   -0.0869   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7847   -1.2932    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    1.9387    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4143    0.8277    3.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536    3.0690    1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7823    2.3052    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1361    1.1160    1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5483    3.1623    3.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2742    2.2521    3.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6719   -0.9740    2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
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 26 27  1  0
 19 28  1  0
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 29 30  2  0
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  9 32  1  0
 32 33  1  0
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 38 60  1  0
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 41 62  1  0
M  END


  Mrv0541 05061305242D          

 44 49  0  0  0  0            999 V2000
    4.3164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8414   -3.3514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0789   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  2  0  0  0  0
  9  5  1  0  0  0  0
 10  4  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15  4  1  0  0  0  0
 16  7  1  0  0  0  0
 17  6  2  0  0  0  0
 18  8  1  0  0  0  0
 18 16  1  0  0  0  0
 19 11  2  0  0  0  0
 20 12  1  0  0  0  0
 21 15  2  0  0  0  0
 21 19  1  0  0  0  0
 22 20  2  0  0  0  0
 23  9  2  0  0  0  0
 23 17  1  0  0  0  0
 24 13  2  0  0  0  0
 24 22  1  0  0  0  0
 25  5  1  0  0  0  0
 26 10  1  0  0  0  0
 27 14  1  0  0  0  0
 28  3  1  0  0  0  0
 29  6  1  0  0  0  0
 30  7  1  0  0  0  0
 31 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33 17  1  0  0  0  0
 34 18  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 21  1  0  0  0  0
 38 22  1  0  0  0  0
 39 25  2  0  0  0  0
 40 26  2  0  0  0  0
 41 27  2  0  0  0  0
 42  8  1  0  0  0  0
 42 26  1  0  0  0  0
 43 24  1  0  0  0  0
 43 25  1  0  0  0  0
 44 23  1  0  0  0  0
 44 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030633

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)C(O)C(O)C1=CC2=C(C(=O)O1)C(=C(O)C(O)=C2O)C1=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC(C(O)=C1O)=C24

> <INCHI_IDENTIFIER>
InChI=1S/C27H18O17/c28-3-7(30)16(32)18(34)8-2-4-10(26(40)42-8)11(19(35)21(37)15(4)31)12-14-13-9-5(25(39)43-24(13)22(38)20(12)36)1-6(29)17(33)23(9)44-27(14)41/h1-2,7,16,18,28-38H,3H2

> <INCHI_KEY>
AQPVDJOZILVCEZ-UHFFFAOYSA-N

> <FORMULA>
C27H18O17

> <MOLECULAR_WEIGHT>
614.4216

> <EXACT_MASS>
614.05439915

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
56.1090115544057

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7,13,14-tetrahydroxy-5-[5,6,7-trihydroxy-1-oxo-3-(1,2,3,4-tetrahydroxybutyl)-1H-isochromen-8-yl]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
0.3967542476666667

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.020674789763629

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.267661535474969

> <JCHEM_PKA_STRONGEST_BASIC>
-3.760494843789691

> <JCHEM_POLAR_SURFACE_AREA>
301.43

> <JCHEM_REFRACTIVITY>
142.36480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7,13,14-tetrahydroxy-5-[5,6,7-trihydroxy-1-oxo-3-(1,2,3,4-tetrahydroxybutyl)isochromen-8-yl]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030633
     RDKit          3D
Castacrenin C
 62 67  0  0  0  0  0  0  0  0999 V2000
   -7.1239   -2.9269    0.7052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0851   -2.2679    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2093   -2.8015   -0.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976   -2.2020   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878   -2.7644   -1.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925   -4.0187   -2.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021   -2.1120   -1.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289   -2.7364   -2.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975   -0.8636   -1.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -0.1703   -1.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838    0.6501   -2.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536    0.7939   -3.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    1.3126   -3.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996    2.1198   -4.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570    1.1685   -2.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    1.8191   -3.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618    0.3449   -1.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0033    0.1246   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614   -0.6979    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1506   -0.9330    1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417   -2.2793    0.9906 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3226   -0.0639    0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3277   -0.5062    1.7858 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759    1.3819    1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    1.2611    2.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4064    2.0955    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3539    1.3855    2.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333   -1.3030    0.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317   -1.1387   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361   -1.7304    0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107   -0.3256   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090   -0.3069   -0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3718    0.9381   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067    1.5335   -0.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435    1.4647    0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3612    0.8637    1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2800    1.4290    1.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469    2.6896    2.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4485    0.7914    2.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3433    1.3709    3.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7683   -0.4734    1.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8526   -1.0246    0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6879   -0.3863    0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799   -0.9547   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544   -4.4642   -2.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845   -2.2435   -3.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7748    1.3672   -4.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307    2.6619   -4.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610    2.4301   -3.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877    0.6172   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8317   -0.7706    2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310   -2.4658    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7780   -0.0869   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7847   -1.2932    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    1.9387    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4143    0.8277    3.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536    3.0690    1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7823    2.3052    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1361    1.1160    1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5483    3.1623    3.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2742    2.2521    3.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6719   -0.9740    2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 19 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
  9 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 42  2  1  0
 44  4  1  0
 31 10  1  0
 44 32  2  0
 31 17  2  0
 43 36  2  0
  6 45  1  0
  8 46  1  0
 12 47  1  0
 14 48  1  0
 16 49  1  0
 18 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 38 60  1  0
 40 61  1  0
 41 62  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       8.057  -0.206   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.723  -5.541   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.113  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.183  -5.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.517  -0.206   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.827  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.343  -2.874   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.493  -4.207   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.747  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.413  -4.207   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.127  -4.207   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.897  -2.874   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.207  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.437  -2.874   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.413  -6.875   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.803  -2.874   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.057  -2.874   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.033  -4.207   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.897  -5.541   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.127  -1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.127  -6.875   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.897  -0.206   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.517  -2.874   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.437  -0.206   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.747   1.127   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.183  -2.874   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.207  -4.207   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -9.653  -1.540   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.367  -1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -8.113  -4.207   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.183  -8.208   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.033  -1.540   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.827  -4.207   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.803  -5.541   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.437  -6.256   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.358  -0.770   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.897  -8.208   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.127   1.127   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.517   2.461   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.413  -1.540   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.437  -5.541   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.723  -2.874   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.207   1.127   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.747  -4.207   0.000  0.00  0.00           O+0
CONECT    1    5    6                                                       
CONECT    2    4    8                                                       
CONECT    3    7   28                                                       
CONECT    4    2   10   15                                                  
CONECT    5    1    9   25                                                  
CONECT    6    1   17   29                                                  
CONECT    7    3   16   30                                                  
CONECT    8    2   18   42                                                  
CONECT    9    5   13   23                                                  
CONECT   10    4   11   26                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11   14   20                                                  
CONECT   13    9   14   24                                                  
CONECT   14   12   13   27                                                  
CONECT   15    4   21   31                                                  
CONECT   16    7   18   32                                                  
CONECT   17    6   23   33                                                  
CONECT   18    8   16   34                                                  
CONECT   19   11   21   35                                                  
CONECT   20   12   22   36                                                  
CONECT   21   15   19   37                                                  
CONECT   22   20   24   38                                                  
CONECT   23    9   17   44                                                  
CONECT   24   13   22   43                                                  
CONECT   25    5   39   43                                                  
CONECT   26   10   40   42                                                  
CONECT   27   14   41   44                                                  
CONECT   28    3                                                            
CONECT   29    6                                                            
CONECT   30    7                                                            
CONECT   31   15                                                            
CONECT   32   16                                                            
CONECT   33   17                                                            
CONECT   34   18                                                            
CONECT   35   19                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   25                                                            
CONECT   40   26                                                            
CONECT   41   27                                                            
CONECT   42    8   26                                                       
CONECT   43   24   25                                                       
CONECT   44   23   27                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

COMPND    HMDB0030633
HETATM    1  O1  UNL     1      -7.124  -2.927   0.705  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.085  -2.268   0.430  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.209  -2.802  -0.404  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.098  -2.202  -0.757  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.188  -2.764  -1.628  1.00  0.00           C  
HETATM    6  O3  UNL     1      -3.492  -4.019  -2.134  1.00  0.00           O  
HETATM    7  C4  UNL     1      -2.002  -2.112  -1.998  1.00  0.00           C  
HETATM    8  O4  UNL     1      -1.129  -2.736  -2.881  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.698  -0.864  -1.495  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.448  -0.170  -1.881  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.484   0.650  -2.988  1.00  0.00           C  
HETATM   12  O5  UNL     1      -1.654   0.794  -3.682  1.00  0.00           O  
HETATM   13  C8  UNL     1       0.681   1.313  -3.369  1.00  0.00           C  
HETATM   14  O6  UNL     1       0.600   2.120  -4.478  1.00  0.00           O  
HETATM   15  C9  UNL     1       1.857   1.168  -2.672  1.00  0.00           C  
HETATM   16  O7  UNL     1       3.017   1.819  -3.039  1.00  0.00           O  
HETATM   17  C10 UNL     1       1.862   0.345  -1.574  1.00  0.00           C  
HETATM   18  C11 UNL     1       3.003   0.125  -0.791  1.00  0.00           C  
HETATM   19  C12 UNL     1       2.961  -0.698   0.287  1.00  0.00           C  
HETATM   20  C13 UNL     1       4.151  -0.933   1.118  1.00  0.00           C  
HETATM   21  O8  UNL     1       4.542  -2.279   0.991  1.00  0.00           O  
HETATM   22  C14 UNL     1       5.323  -0.064   0.862  1.00  0.00           C  
HETATM   23  O9  UNL     1       6.328  -0.506   1.786  1.00  0.00           O  
HETATM   24  C15 UNL     1       5.076   1.382   1.316  1.00  0.00           C  
HETATM   25  O10 UNL     1       4.648   1.261   2.651  1.00  0.00           O  
HETATM   26  C16 UNL     1       6.406   2.095   1.345  1.00  0.00           C  
HETATM   27  O11 UNL     1       7.354   1.385   2.081  1.00  0.00           O  
HETATM   28  O12 UNL     1       1.833  -1.303   0.607  1.00  0.00           O  
HETATM   29  C17 UNL     1       0.732  -1.139  -0.086  1.00  0.00           C  
HETATM   30  O13 UNL     1      -0.336  -1.730   0.242  1.00  0.00           O  
HETATM   31  C18 UNL     1       0.711  -0.326  -1.176  1.00  0.00           C  
HETATM   32  C19 UNL     1      -2.609  -0.307  -0.626  1.00  0.00           C  
HETATM   33  C20 UNL     1      -2.372   0.938  -0.084  1.00  0.00           C  
HETATM   34  O14 UNL     1      -1.307   1.533  -0.411  1.00  0.00           O  
HETATM   35  O15 UNL     1      -3.243   1.465   0.744  1.00  0.00           O  
HETATM   36  C21 UNL     1      -4.361   0.864   1.100  1.00  0.00           C  
HETATM   37  C22 UNL     1      -5.280   1.429   1.978  1.00  0.00           C  
HETATM   38  O16 UNL     1      -4.947   2.690   2.470  1.00  0.00           O  
HETATM   39  C23 UNL     1      -6.449   0.791   2.345  1.00  0.00           C  
HETATM   40  O17 UNL     1      -7.343   1.371   3.216  1.00  0.00           O  
HETATM   41  C24 UNL     1      -6.768  -0.473   1.843  1.00  0.00           C  
HETATM   42  C25 UNL     1      -5.853  -1.025   0.974  1.00  0.00           C  
HETATM   43  C26 UNL     1      -4.688  -0.386   0.610  1.00  0.00           C  
HETATM   44  C27 UNL     1      -3.780  -0.955  -0.263  1.00  0.00           C  
HETATM   45  H1  UNL     1      -2.854  -4.464  -2.773  1.00  0.00           H  
HETATM   46  H2  UNL     1      -0.285  -2.243  -3.128  1.00  0.00           H  
HETATM   47  H3  UNL     1      -1.775   1.367  -4.496  1.00  0.00           H  
HETATM   48  H4  UNL     1       1.331   2.662  -4.885  1.00  0.00           H  
HETATM   49  H5  UNL     1       3.061   2.430  -3.833  1.00  0.00           H  
HETATM   50  H6  UNL     1       3.888   0.617  -1.098  1.00  0.00           H  
HETATM   51  H7  UNL     1       3.832  -0.771   2.178  1.00  0.00           H  
HETATM   52  H8  UNL     1       4.631  -2.466   0.015  1.00  0.00           H  
HETATM   53  H9  UNL     1       5.778  -0.087  -0.114  1.00  0.00           H  
HETATM   54  H10 UNL     1       6.785  -1.293   1.408  1.00  0.00           H  
HETATM   55  H11 UNL     1       4.380   1.939   0.707  1.00  0.00           H  
HETATM   56  H12 UNL     1       5.414   0.828   3.132  1.00  0.00           H  
HETATM   57  H13 UNL     1       6.254   3.069   1.851  1.00  0.00           H  
HETATM   58  H14 UNL     1       6.782   2.305   0.320  1.00  0.00           H  
HETATM   59  H15 UNL     1       8.136   1.116   1.544  1.00  0.00           H  
HETATM   60  H16 UNL     1      -5.548   3.162   3.101  1.00  0.00           H  
HETATM   61  H17 UNL     1      -7.274   2.252   3.661  1.00  0.00           H  
HETATM   62  H18 UNL     1      -7.672  -0.974   2.122  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   42
CONECT    3    4
CONECT    4    5    5   44
CONECT    5    6    7
CONECT    6   45
CONECT    7    8    9    9
CONECT    8   46
CONECT    9   10   32
CONECT   10   11   11   31
CONECT   11   12   13
CONECT   12   47
CONECT   13   14   15   15
CONECT   14   48
CONECT   15   16   17
CONECT   16   49
CONECT   17   18   31   31
CONECT   18   19   19   50
CONECT   19   20   28
CONECT   20   21   22   51
CONECT   21   52
CONECT   22   23   24   53
CONECT   23   54
CONECT   24   25   26   55
CONECT   25   56
CONECT   26   27   57   58
CONECT   27   59
CONECT   28   29
CONECT   29   30   30   31
CONECT   32   33   44   44
CONECT   33   34   34   35
CONECT   35   36
CONECT   36   37   43   43
CONECT   37   38   39   39
CONECT   38   60
CONECT   39   40   41
CONECT   40   61
CONECT   41   42   42   62
CONECT   42   43
CONECT   43   44
END

HMDB0030633
     RDKit          3D
Castacrenin C
 62 67  0  0  0  0  0  0  0  0999 V2000
   -7.1239   -2.9269    0.7052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0851   -2.2679    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2093   -2.8015   -0.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976   -2.2020   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878   -2.7644   -1.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925   -4.0187   -2.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021   -2.1120   -1.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289   -2.7364   -2.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975   -0.8636   -1.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -0.1703   -1.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838    0.6501   -2.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536    0.7939   -3.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    1.3126   -3.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996    2.1198   -4.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570    1.1685   -2.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    1.8191   -3.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618    0.3449   -1.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0033    0.1246   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614   -0.6979    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1506   -0.9330    1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417   -2.2793    0.9906 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3226   -0.0639    0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3277   -0.5062    1.7858 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759    1.3819    1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    1.2611    2.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4064    2.0955    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3539    1.3855    2.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333   -1.3030    0.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317   -1.1387   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361   -1.7304    0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107   -0.3256   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090   -0.3069   -0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3718    0.9381   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067    1.5335   -0.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435    1.4647    0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3612    0.8637    1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2800    1.4290    1.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469    2.6896    2.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4485    0.7914    2.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3433    1.3709    3.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7683   -0.4734    1.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8526   -1.0246    0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6879   -0.3863    0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799   -0.9547   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544   -4.4642   -2.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845   -2.2435   -3.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7748    1.3672   -4.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307    2.6619   -4.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610    2.4301   -3.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877    0.6172   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8317   -0.7706    2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310   -2.4658    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7780   -0.0869   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7847   -1.2932    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    1.9387    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4143    0.8277    3.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536    3.0690    1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7823    2.3052    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1361    1.1160    1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5483    3.1623    3.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2742    2.2521    3.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6719   -0.9740    2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 19 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
  9 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 42  2  1  0
 44  4  1  0
 31 10  1  0
 44 32  2  0
 31 17  2  0
 43 36  2  0
  6 45  1  0
  8 46  1  0
 12 47  1  0
 14 48  1  0
 16 49  1  0
 18 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 38 60  1  0
 40 61  1  0
 41 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₁₈O₁₇

Average Molecular Weight

614.4216

Monoisotopic Molecular Weight

614.05439915

IUPAC Name

6,7,13,14-tetrahydroxy-5-[5,6,7-trihydroxy-1-oxo-3-(1,2,3,4-tetrahydroxybutyl)-1H-isochromen-8-yl]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

Traditional Name

6,7,13,14-tetrahydroxy-5-[5,6,7-trihydroxy-1-oxo-3-(1,2,3,4-tetrahydroxybutyl)isochromen-8-yl]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

CAS Registry Number

173450-72-1

SMILES

OCC(O)C(O)C(O)C1=CC2=C(C(=O)O1)C(=C(O)C(O)=C2O)C1=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC(C(O)=C1O)=C24

InChI Identifier

InChI=1S/C27H18O17/c28-3-7(30)16(32)18(34)8-2-4-10(26(40)42-8)11(19(35)21(37)15(4)31)12-14-13-9-5(25(39)43-24(13)22(38)20(12)36)1-6(29)17(33)23(9)44-27(14)41/h1-2,7,16,18,28-38H,3H2

InChI Key

AQPVDJOZILVCEZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Ellagic_acid
Biphenol
7,8-dihydroxycoumarin
Coumarin
Isocoumarin
Benzopyran
1-benzopyran
2-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Secondary alcohol
Lactone
Polyol
Organoheterocyclic compound
Oxacycle
Alcohol
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030633)
Cytoplasm (HMDB: HMDB0030633)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030633)

Source

Endogenous

Endogenous (HMDB: HMDB0030633)

Plant

Plant (HMDB: HMDB0030633)

Exogenous

Food

Food (HMDB: HMDB0030633)

Nut

Nuts (FooDB: FOOD00869)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	240 - 243 °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	1.4 g/L	ALOGPS
logP	1.63	ALOGPS
logP	0.4	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	5.27	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	301.43 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	142.36 m³·mol⁻¹	ChemAxon
Polarizability	56.11 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]+	237.153	31661259
DarkChem	[M-H]-	226.774	31661259
DeepCCS	[M-2H]-	260.076	30932474
DeepCCS	[M+Na]+	234.266	30932474
AllCCS	[M+H]+	231.1	32859911
AllCCS	[M+H-H2O]+	229.6	32859911
AllCCS	[M+NH4]+	232.4	32859911
AllCCS	[M+Na]+	232.8	32859911
AllCCS	[M-H]-	234.8	32859911
AllCCS	[M+Na-2H]-	236.6	32859911
AllCCS	[M+HCOO]-	238.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Castacrenin C	OCC(O)C(O)C(O)C1=CC2=C(C(=O)O1)C(=C(O)C(O)=C2O)C1=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC(C(O)=C1O)=C24	6209.0	Standard polar	33892256
Castacrenin C	OCC(O)C(O)C(O)C1=CC2=C(C(=O)O1)C(=C(O)C(O)=C2O)C1=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC(C(O)=C1O)=C24	2976.5	Standard non polar	33892256
Castacrenin C	OCC(O)C(O)C(O)C1=CC2=C(C(=O)O1)C(=C(O)C(O)=C2O)C1=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC(C(O)=C1O)=C24	5919.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Castacrenin C,1TMS,isomer #1	C[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5770.0	Semi standard non polar	33892256
Castacrenin C,1TMS,isomer #10	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C(O)C(O)C(O)CO)=C3)=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5810.7	Semi standard non polar	33892256
Castacrenin C,1TMS,isomer #11	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C(O)C(O)C(O)CO)=C4)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5784.2	Semi standard non polar	33892256
Castacrenin C,1TMS,isomer #2	C[Si](C)(C)OC(CO)C(O)C(O)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5779.3	Semi standard non polar	33892256
Castacrenin C,1TMS,isomer #3	C[Si](C)(C)OC(C(O)CO)C(O)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5794.9	Semi standard non polar	33892256
Castacrenin C,1TMS,isomer #4	C[Si](C)(C)OC(C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1)C(O)C(O)CO	5877.1	Semi standard non polar	33892256
Castacrenin C,1TMS,isomer #5	C[Si](C)(C)OC1=C(O)C(O)=C2C=C(C(O)C(O)C(O)CO)OC(=O)C2=C1C1=C(O)C(O)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	5790.1	Semi standard non polar	33892256
Castacrenin C,1TMS,isomer #6	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O)C(O)CO)=CC2=C1O	5786.2	Semi standard non polar	33892256
Castacrenin C,1TMS,isomer #7	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C=C(C(O)C(O)C(O)CO)OC2=O	5795.6	Semi standard non polar	33892256
Castacrenin C,1TMS,isomer #8	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C(O)C(O)C(O)CO)=C5)C(O)=C(O)C(=C13)OC2=O	5896.6	Semi standard non polar	33892256
Castacrenin C,1TMS,isomer #9	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC(C(O)C(O)C(O)CO)=C6)C(O)=C3O)C(=O)OC1=C24	5798.0	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5633.2	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #10	C[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O[Si](C)(C)C)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5593.9	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #11	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5623.9	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #12	C[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5665.1	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #13	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C=C(C(O)C(O)C(CO)O[Si](C)(C)C)OC2=O	5544.6	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #14	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O)C(CO)O[Si](C)(C)C)=CC2=C1O	5509.9	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #15	C[Si](C)(C)OC1=C(O)C(O)=C2C=C(C(O)C(O)C(CO)O[Si](C)(C)C)OC(=O)C2=C1C1=C(O)C(O)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	5565.3	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #16	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C(O)C(O)C(CO)O[Si](C)(C)C)=C4)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5566.0	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #17	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C(O)C(O)C(CO)O[Si](C)(C)C)=C3)=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5572.2	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #18	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C(O)C(O)C(CO)O[Si](C)(C)C)=C5)C(O)=C(O)C(=C13)OC2=O	5622.8	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #19	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC(C(O)C(O)C(CO)O[Si](C)(C)C)=C6)C(O)=C3O)C(=O)OC1=C24	5569.1	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #2	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5615.1	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #20	C[Si](C)(C)OC(C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1)C(O[Si](C)(C)C)C(O)CO	5719.5	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #21	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C=C(C(O)C(O[Si](C)(C)C)C(O)CO)OC2=O	5553.5	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #22	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O[Si](C)(C)C)C(O)CO)=CC2=C1O	5529.0	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #23	C[Si](C)(C)OC1=C(O)C(O)=C2C=C(C(O)C(O[Si](C)(C)C)C(O)CO)OC(=O)C2=C1C1=C(O)C(O)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	5578.3	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #24	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C(O)C(O[Si](C)(C)C)C(O)CO)=C4)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5584.5	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #25	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C(O)C(O[Si](C)(C)C)C(O)CO)=C3)=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5586.7	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #26	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C(O)C(O[Si](C)(C)C)C(O)CO)=C5)C(O)=C(O)C(=C13)OC2=O	5633.8	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #27	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC(C(O)C(O[Si](C)(C)C)C(O)CO)=C6)C(O)=C3O)C(=O)OC1=C24	5580.9	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #28	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C=C(C(O[Si](C)(C)C)C(O)C(O)CO)OC2=O	5657.5	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #29	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O[Si](C)(C)C)C(O)C(O)CO)=CC2=C1O	5635.3	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #3	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5651.9	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #30	C[Si](C)(C)OC1=C(O)C(O)=C2C=C(C(O[Si](C)(C)C)C(O)C(O)CO)OC(=O)C2=C1C1=C(O)C(O)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	5683.4	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #31	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C(O[Si](C)(C)C)C(O)C(O)CO)=C4)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5677.6	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #32	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C(O[Si](C)(C)C)C(O)C(O)CO)=C3)=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5683.7	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #33	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C(O[Si](C)(C)C)C(O)C(O)CO)=C5)C(O)=C(O)C(=C13)OC2=O	5737.4	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #34	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC(C(O[Si](C)(C)C)C(O)C(O)CO)=C6)C(O)=C3O)C(=O)OC1=C24	5686.1	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #35	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O)C(O)CO)=CC2=C1O	5610.8	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #36	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2C=C(C(O)C(O)C(O)CO)OC(=O)C2=C1C1=C(O)C(O)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	5648.7	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #37	C[Si](C)(C)OC1=C(O)C(O)=C2C=C(C(O)C(O)C(O)CO)OC(=O)C2=C1C1=C(O[Si](C)(C)C)C(O)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	5599.9	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #38	C[Si](C)(C)OC1=C(O)C(O)=C2C=C(C(O)C(O)C(O)CO)OC(=O)C2=C1C1=C(O)C(O[Si](C)(C)C)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	5604.2	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #39	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O)=C(O)C5=C4C(=O)OC(C(O)C(O)C(O)CO)=C5)C(O)=C(O)C(=C13)OC2=O	5658.7	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #4	C[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O[Si](C)(C)C)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5571.6	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #40	C[Si](C)(C)OC1=C(O)C(O)=C2C=C(C(O)C(O)C(O)CO)OC(=O)C2=C1C1=C(O)C(O)=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C)C(O)=C3)OC(=O)C1=C24	5598.6	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #41	C[Si](C)(C)OC1=C(O)C(C2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O)C(O)CO)=CC2=C1O	5551.2	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #42	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O)C(O)CO)=CC2=C1O	5555.3	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #43	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C(O)C5=C4C(=O)OC(C(O)C(O)C(O)CO)=C5)C(O)=C(O)C(=C13)OC2=O	5615.3	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #44	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O)C(O)CO)=CC2=C1O	5549.2	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #45	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O)C(O)CO)=CC2=C1O[Si](C)(C)C	5594.3	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #46	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O[Si](C)(C)C)C4=C1C(=O)OC(C(O)C(O)C(O)CO)=C4)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5570.9	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #47	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C=C(C(O)C(O)C(O)CO)OC2=O	5577.5	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #48	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O[Si](C)(C)C)C5=C4C(=O)OC(C(O)C(O)C(O)CO)=C5)C(O)=C(O)C(=C13)OC2=O	5642.1	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #49	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)C2=C1C=C(C(O)C(O)C(O)CO)OC2=O	5574.2	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #5	C[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O)C(O[Si](C)(C)C)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5530.9	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #50	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C(O)C(O)C(O)CO)=C5)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5660.6	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #51	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C(O)C(O)C(O)CO)=C5)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5656.5	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #52	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C(O)C(O)C(O)CO)=C5)C(O)=C(O)C(=C13)OC2=O	5703.3	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #53	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC(C(O)C(O)C(O)CO)=C6)C(O)=C3O[Si](C)(C)C)C(=O)OC1=C24	5611.7	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #54	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C(O)C(O)C(O)CO)=C4)C(=O)OC1=C(O[Si](C)(C)C)C(O)=CC(=C13)C(=O)O2	5604.2	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #55	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C(O)C(O)C(O)CO)=C4)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5673.3	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #6	C[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O)C(O)=C(O[Si](C)(C)C)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5589.2	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #7	C[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O)C(O)=C(O)C(C3=C(O[Si](C)(C)C)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5584.1	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #8	C[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O[Si](C)(C)C)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5587.3	Semi standard non polar	33892256
Castacrenin C,2TMS,isomer #9	C[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O[Si](C)(C)C)=C5)OC(=O)C3=C46)=C2C(=O)O1	5634.7	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5498.2	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #10	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5524.5	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #100	C[Si](C)(C)OC1=C(O)C(O)=C2C=C(C(O)C(O[Si](C)(C)C)C(O)CO)OC(=O)C2=C1C1=C(O[Si](C)(C)C)C(O)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	5380.1	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #101	C[Si](C)(C)OC1=C(O)C(O)=C2C=C(C(O)C(O[Si](C)(C)C)C(O)CO)OC(=O)C2=C1C1=C(O)C(O[Si](C)(C)C)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	5371.7	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #102	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O)=C(O)C5=C4C(=O)OC(C(O)C(O[Si](C)(C)C)C(O)CO)=C5)C(O)=C(O)C(=C13)OC2=O	5420.0	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #103	C[Si](C)(C)OC1=C(O)C(O)=C2C=C(C(O)C(O[Si](C)(C)C)C(O)CO)OC(=O)C2=C1C1=C(O)C(O)=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C)C(O)=C3)OC(=O)C1=C24	5379.3	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #104	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C(O)C(O[Si](C)(C)C)C(O)CO)=C4)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5440.3	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #105	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C(O)C(O[Si](C)(C)C)C(O)CO)=C5)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5412.4	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #106	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C(O)C(O[Si](C)(C)C)C(O)CO)=C4)C(=O)OC1=C(O[Si](C)(C)C)C(O)=CC(=C13)C(=O)O2	5373.1	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #107	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC(C(O)C(O[Si](C)(C)C)C(O)CO)=C6)C(O)=C3O[Si](C)(C)C)C(=O)OC1=C24	5361.9	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #108	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C(O)C(O[Si](C)(C)C)C(O)CO)=C5)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5403.9	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #109	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C(O)C(O[Si](C)(C)C)C(O)CO)=C5)C(O)=C(O)C(=C13)OC2=O	5483.4	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #11	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C1=CC2=C(O[Si](C)(C)C)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5394.1	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #110	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O[Si](C)(C)C)C(O)C(O)CO)=CC2=C1O[Si](C)(C)C	5448.5	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #111	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2C=C(C(O[Si](C)(C)C)C(O)C(O)CO)OC(=O)C2=C1C1=C(O)C(O)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	5482.8	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #112	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O[Si](C)(C)C)C4=C1C(=O)OC(C(O[Si](C)(C)C)C(O)C(O)CO)=C4)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5427.3	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #113	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C=C(C(O[Si](C)(C)C)C(O)C(O)CO)OC2=O	5420.6	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #114	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O[Si](C)(C)C)C5=C4C(=O)OC(C(O[Si](C)(C)C)C(O)C(O)CO)=C5)C(O)=C(O)C(=C13)OC2=O	5474.0	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #115	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)C2=C1C=C(C(O[Si](C)(C)C)C(O)C(O)CO)OC2=O	5428.4	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #116	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O[Si](C)(C)C)C(O)C(O)CO)=CC2=C1O	5464.5	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #117	C[Si](C)(C)OC1=C(O)C(C2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O[Si](C)(C)C)C(O)C(O)CO)=CC2=C1O	5417.8	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #118	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O[Si](C)(C)C)C(O)C(O)CO)=CC2=C1O	5413.3	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #119	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C(O)C5=C4C(=O)OC(C(O[Si](C)(C)C)C(O)C(O)CO)=C5)C(O)=C(O)C(=C13)OC2=O	5457.6	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #12	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C1=CC2=C(O)C(O[Si](C)(C)C)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5360.8	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #120	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O[Si](C)(C)C)C(O)C(O)CO)=CC2=C1O	5418.0	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #121	C[Si](C)(C)OC1=C(O)C(O)=C2C=C(C(O[Si](C)(C)C)C(O)C(O)CO)OC(=O)C2=C1C1=C(O[Si](C)(C)C)C(O)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	5455.4	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #122	C[Si](C)(C)OC1=C(O)C(O)=C2C=C(C(O[Si](C)(C)C)C(O)C(O)CO)OC(=O)C2=C1C1=C(O)C(O[Si](C)(C)C)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	5446.4	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #123	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O)=C(O)C5=C4C(=O)OC(C(O[Si](C)(C)C)C(O)C(O)CO)=C5)C(O)=C(O)C(=C13)OC2=O	5492.4	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #124	C[Si](C)(C)OC1=C(O)C(O)=C2C=C(C(O[Si](C)(C)C)C(O)C(O)CO)OC(=O)C2=C1C1=C(O)C(O)=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C)C(O)=C3)OC(=O)C1=C24	5452.3	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #125	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C(O[Si](C)(C)C)C(O)C(O)CO)=C4)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5526.8	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #126	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C(O[Si](C)(C)C)C(O)C(O)CO)=C5)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5491.9	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #127	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C(O[Si](C)(C)C)C(O)C(O)CO)=C4)C(=O)OC1=C(O[Si](C)(C)C)C(O)=CC(=C13)C(=O)O2	5457.2	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #128	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC(C(O[Si](C)(C)C)C(O)C(O)CO)=C6)C(O)=C3O[Si](C)(C)C)C(=O)OC1=C24	5446.7	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #129	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C(O[Si](C)(C)C)C(O)C(O)CO)=C5)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5485.2	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #13	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C1=CC2=C(O)C(O)=C(O[Si](C)(C)C)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5399.0	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #130	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C(O[Si](C)(C)C)C(O)C(O)CO)=C5)C(O)=C(O)C(=C13)OC2=O	5564.9	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #131	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(C2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O)C(O)CO)=CC2=C1O	5431.5	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #132	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(C2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O)C(O)CO)=CC2=C1O	5418.4	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #133	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C5=C4C(=O)OC(C(O)C(O)C(O)CO)=C5)C(O)=C(O)C(=C13)OC2=O	5462.2	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #134	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O)C(O)CO)=CC2=C1O	5429.8	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #135	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O)C(O)CO)=CC2=C1O[Si](C)(C)C	5501.7	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #136	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2C=C(C(O)C(O)C(O)CO)OC(=O)C2=C1C1=C(O[Si](C)(C)C)C(O)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	5457.1	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #137	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2C=C(C(O)C(O)C(O)CO)OC(=O)C2=C1C1=C(O)C(O[Si](C)(C)C)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	5450.0	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #138	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C5=C4C(=O)OC(C(O)C(O)C(O)CO)=C5)C(O)=C(O)C(=C13)OC2=O	5499.7	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #139	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2C=C(C(O)C(O)C(O)CO)OC(=O)C2=C1C1=C(O)C(O)=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C)C(O)=C3)OC(=O)C1=C24	5460.0	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #14	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C1=CC2=C(O)C(O)=C(O)C(C3=C(O[Si](C)(C)C)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5408.8	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #140	C[Si](C)(C)OC1=C(O)C(O)=C2C=C(C(O)C(O)C(O)CO)OC(=O)C2=C1C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	5462.2	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #141	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O)=C(O)C5=C4C(=O)OC(C(O)C(O)C(O)CO)=C5)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5446.5	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #142	C[Si](C)(C)OC1=C(O)C(O)=C2C=C(C(O)C(O)C(O)CO)OC(=O)C2=C1C1=C(O[Si](C)(C)C)C(O)=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C)C(O)=C3)OC(=O)C1=C24	5414.7	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #143	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O)=C(O)C5=C4C(=O)OC(C(O)C(O)C(O)CO)=C5)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5440.8	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #144	C[Si](C)(C)OC1=C(O)C(O)=C2C=C(C(O)C(O)C(O)CO)OC(=O)C2=C1C1=C(O)C(O[Si](C)(C)C)=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C)C(O)=C3)OC(=O)C1=C24	5408.8	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #145	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O)=C(O)C5=C4C(=O)OC(C(O)C(O)C(O)CO)=C5)C(O)=C(O)C(=C13)OC2=O	5510.4	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #146	C[Si](C)(C)OC1=C(O)C(C2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O)C(O)CO)=CC2=C1O	5413.1	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #147	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C(O)C5=C4C(=O)OC(C(O)C(O)C(O)CO)=C5)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5445.4	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #148	C[Si](C)(C)OC1=C(O)C(C2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O)C(O)CO)=CC2=C1O	5422.9	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #149	C[Si](C)(C)OC1=C(O)C(C2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O)C(O)CO)=CC2=C1O[Si](C)(C)C	5428.8	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #15	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O[Si](C)(C)C)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5392.4	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #150	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C(O)C5=C4C(=O)OC(C(O)C(O)C(O)CO)=C5)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5447.1	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #151	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O)C(O)CO)=CC2=C1O	5415.8	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #152	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O)C(O)CO)=CC2=C1O[Si](C)(C)C	5417.1	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #153	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C5=C4C(=O)OC(C(O)C(O)C(O)CO)=C5)C(O)=C(O)C(=C13)OC2=O	5468.9	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #154	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C(O)C5=C4C(=O)OC(C(O)C(O)C(O)CO)=C5)C(O)=C(O)C(=C13)OC2=O	5459.1	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #155	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O)C(O)CO)=CC2=C1O[Si](C)(C)C	5429.4	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #156	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C3C(=C1C1=C(O)C(O)=C(O[Si](C)(C)C)C4=C1C(=O)OC(C(O)C(O)C(O)CO)=C4)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5447.3	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #157	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O[Si](C)(C)C)C5=C4C(=O)OC(C(O)C(O)C(O)CO)=C5)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5460.1	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #158	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O[Si](C)(C)C)C4=C1C(=O)OC(C(O)C(O)C(O)CO)=C4)C(=O)OC1=C(O[Si](C)(C)C)C(O)=CC(=C13)C(=O)O2	5427.2	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #159	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O[Si](C)(C)C)C5=C4C(=O)OC(C(O)C(O)C(O)CO)=C5)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5457.4	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #16	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O[Si](C)(C)C)=C5)OC(=O)C3=C46)=C2C(=O)O1	5451.9	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #160	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)C2=C1C=C(C(O)C(O)C(O)CO)OC2=O	5423.5	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #161	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O)C(O)=C(O[Si](C)(C)C)C5=C4C(=O)OC(C(O)C(O)C(O)CO)=C5)C(O)=C(O)C(=C13)OC2=O	5497.8	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #162	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C(O)C(O)C(O)CO)=C5)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=C13)OC2=O	5495.8	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #163	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C(O)C(O)C(O)CO)=C5)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5500.3	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #164	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C(O)C(O)C(O)CO)=C5)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5509.7	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #165	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C(O)C(O)C(O)CO)=C4)C(=O)OC1=C(O[Si](C)(C)C)C(O)=CC(=C13)C(=O)O2	5466.7	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #17	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O[Si](C)(C)C)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5406.1	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #18	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C1=CC2=C(O[Si](C)(C)C)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5409.9	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #19	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C1=CC2=C(O)C(O[Si](C)(C)C)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5393.7	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5522.0	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #20	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C1=CC2=C(O)C(O)=C(O[Si](C)(C)C)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5442.1	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #21	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C1=CC2=C(O)C(O)=C(O)C(C3=C(O[Si](C)(C)C)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5451.4	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #22	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O[Si](C)(C)C)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5436.6	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #23	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O[Si](C)(C)C)=C5)OC(=O)C3=C46)=C2C(=O)O1	5480.0	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #24	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O[Si](C)(C)C)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5446.2	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #25	C[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5376.3	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #26	C[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5406.6	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #27	C[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O[Si](C)(C)C)C(O)=C(O)C(C3=C(O[Si](C)(C)C)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5362.1	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #28	C[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O[Si](C)(C)C)C(O)=C(O)C(C3=C(O)C(O[Si](C)(C)C)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5352.7	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #29	C[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O[Si](C)(C)C)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O[Si](C)(C)C)=C5)OC(=O)C3=C46)=C2C(=O)O1	5419.1	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #3	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C1=CC2=C(O[Si](C)(C)C)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5423.5	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #30	C[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O[Si](C)(C)C)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O[Si](C)(C)C)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5377.5	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #31	C[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5381.6	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #32	C[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O)C(O[Si](C)(C)C)=C(O)C(C3=C(O[Si](C)(C)C)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5340.6	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #33	C[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O)C(O[Si](C)(C)C)=C(O)C(C3=C(O)C(O[Si](C)(C)C)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5329.7	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #34	C[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O)C(O[Si](C)(C)C)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O[Si](C)(C)C)=C5)OC(=O)C3=C46)=C2C(=O)O1	5373.3	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #35	C[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O)C(O[Si](C)(C)C)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O[Si](C)(C)C)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5345.8	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #36	C[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O)C(O)=C(O[Si](C)(C)C)C(C3=C(O[Si](C)(C)C)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5367.3	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #37	C[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O)C(O)=C(O[Si](C)(C)C)C(C3=C(O)C(O[Si](C)(C)C)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5359.0	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #38	C[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O)C(O)=C(O[Si](C)(C)C)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O[Si](C)(C)C)=C5)OC(=O)C3=C46)=C2C(=O)O1	5415.5	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #39	C[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O)C(O)=C(O[Si](C)(C)C)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O[Si](C)(C)C)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5373.6	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C1=CC2=C(O)C(O[Si](C)(C)C)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5383.7	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #40	C[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O)C(O)=C(O)C(C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5437.0	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #41	C[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O)C(O)=C(O)C(C3=C(O[Si](C)(C)C)C(O)=C4OC(=O)C5=C6C(=C(O)C(O[Si](C)(C)C)=C5)OC(=O)C3=C46)=C2C(=O)O1	5404.9	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #42	C[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O)C(O)=C(O)C(C3=C(O[Si](C)(C)C)C(O)=C4OC(=O)C5=C6C(=C(O[Si](C)(C)C)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5369.6	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #43	C[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O[Si](C)(C)C)=C4OC(=O)C5=C6C(=C(O)C(O[Si](C)(C)C)=C5)OC(=O)C3=C46)=C2C(=O)O1	5393.4	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #44	C[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O[Si](C)(C)C)=C4OC(=O)C5=C6C(=C(O[Si](C)(C)C)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5358.3	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #45	C[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC(=O)C3=C46)=C2C(=O)O1	5476.6	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #46	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5533.7	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #47	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C=C(C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)OC2=O	5412.5	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #48	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)=CC2=C1O	5373.3	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #49	C[Si](C)(C)OC1=C(O)C(O)=C2C=C(C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)OC(=O)C2=C1C1=C(O)C(O)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	5417.8	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #5	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C1=CC2=C(O)C(O)=C(O[Si](C)(C)C)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5431.1	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #50	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)=C4)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5430.8	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #51	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)=C3)=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5412.5	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #52	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)=C5)C(O)=C(O)C(=C13)OC2=O	5469.3	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #53	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC(C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)=C6)C(O)=C3O)C(=O)OC1=C24	5425.0	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #54	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C=C(C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C)OC2=O	5408.7	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #55	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C)=CC2=C1O	5394.8	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #56	C[Si](C)(C)OC1=C(O)C(O)=C2C=C(C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C)OC(=O)C2=C1C1=C(O)C(O)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	5436.9	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #57	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C)=C4)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5451.7	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #58	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C)=C3)=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5438.0	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #59	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C)=C5)C(O)=C(O)C(=C13)OC2=O	5487.0	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #6	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C1=CC2=C(O)C(O)=C(O)C(C3=C(O[Si](C)(C)C)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5443.2	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #60	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC(C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C)=C6)C(O)=C3O)C(=O)OC1=C24	5442.3	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #61	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O)C(CO)O[Si](C)(C)C)=CC2=C1O[Si](C)(C)C	5394.6	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #62	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2C=C(C(O)C(O)C(CO)O[Si](C)(C)C)OC(=O)C2=C1C1=C(O)C(O)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	5417.3	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #63	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O[Si](C)(C)C)C4=C1C(=O)OC(C(O)C(O)C(CO)O[Si](C)(C)C)=C4)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5390.7	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #64	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C=C(C(O)C(O)C(CO)O[Si](C)(C)C)OC2=O	5381.3	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #65	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O[Si](C)(C)C)C5=C4C(=O)OC(C(O)C(O)C(CO)O[Si](C)(C)C)=C5)C(O)=C(O)C(=C13)OC2=O	5438.4	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #66	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)C2=C1C=C(C(O)C(O)C(CO)O[Si](C)(C)C)OC2=O	5402.2	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #67	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O)C(CO)O[Si](C)(C)C)=CC2=C1O	5391.5	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #68	C[Si](C)(C)OC1=C(O)C(C2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O)C(CO)O[Si](C)(C)C)=CC2=C1O	5367.9	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #69	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O)C(CO)O[Si](C)(C)C)=CC2=C1O	5356.1	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #7	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O[Si](C)(C)C)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5428.0	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #70	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C(O)C5=C4C(=O)OC(C(O)C(O)C(CO)O[Si](C)(C)C)=C5)C(O)=C(O)C(=C13)OC2=O	5392.0	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #71	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O)C(CO)O[Si](C)(C)C)=CC2=C1O	5372.7	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #72	C[Si](C)(C)OC1=C(O)C(O)=C2C=C(C(O)C(O)C(CO)O[Si](C)(C)C)OC(=O)C2=C1C1=C(O[Si](C)(C)C)C(O)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	5376.3	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #73	C[Si](C)(C)OC1=C(O)C(O)=C2C=C(C(O)C(O)C(CO)O[Si](C)(C)C)OC(=O)C2=C1C1=C(O)C(O[Si](C)(C)C)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	5369.8	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #74	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O)=C(O)C5=C4C(=O)OC(C(O)C(O)C(CO)O[Si](C)(C)C)=C5)C(O)=C(O)C(=C13)OC2=O	5422.6	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #75	C[Si](C)(C)OC1=C(O)C(O)=C2C=C(C(O)C(O)C(CO)O[Si](C)(C)C)OC(=O)C2=C1C1=C(O)C(O)=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C)C(O)=C3)OC(=O)C1=C24	5385.7	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #76	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C(O)C(O)C(CO)O[Si](C)(C)C)=C4)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5435.2	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #77	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C(O)C(O)C(CO)O[Si](C)(C)C)=C5)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5413.7	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #78	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C(O)C(O)C(CO)O[Si](C)(C)C)=C4)C(=O)OC1=C(O[Si](C)(C)C)C(O)=CC(=C13)C(=O)O2	5377.2	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #79	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC(C(O)C(O)C(CO)O[Si](C)(C)C)=C6)C(O)=C3O[Si](C)(C)C)C(=O)OC1=C24	5367.4	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #8	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O[Si](C)(C)C)=C5)OC(=O)C3=C46)=C2C(=O)O1	5471.1	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #80	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C(O)C(O)C(CO)O[Si](C)(C)C)=C5)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5404.6	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #81	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C(O)C(O)C(CO)O[Si](C)(C)C)=C5)C(O)=C(O)C(=C13)OC2=O	5480.4	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #82	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)OC2=O	5486.2	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #83	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)=CC2=C1O	5458.9	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #84	C[Si](C)(C)OC1=C(O)C(O)=C2C=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)OC(=O)C2=C1C1=C(O)C(O)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	5519.4	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #85	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)=C4)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5531.2	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #86	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)=C3)=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5520.4	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #87	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)=C5)C(O)=C(O)C(=C13)OC2=O	5557.6	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #88	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)=C6)C(O)=C3O)C(=O)OC1=C24	5524.9	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #89	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O[Si](C)(C)C)C(O)CO)=CC2=C1O[Si](C)(C)C	5391.5	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #9	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O[Si](C)(C)C)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5442.2	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #90	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2C=C(C(O)C(O[Si](C)(C)C)C(O)CO)OC(=O)C2=C1C1=C(O)C(O)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	5417.6	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #91	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O[Si](C)(C)C)C4=C1C(=O)OC(C(O)C(O[Si](C)(C)C)C(O)CO)=C4)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5385.6	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #92	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C=C(C(O)C(O[Si](C)(C)C)C(O)CO)OC2=O	5375.6	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #93	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O[Si](C)(C)C)C5=C4C(=O)OC(C(O)C(O[Si](C)(C)C)C(O)CO)=C5)C(O)=C(O)C(=C13)OC2=O	5434.6	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #94	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)C2=C1C=C(C(O)C(O[Si](C)(C)C)C(O)CO)OC2=O	5392.4	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #95	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O[Si](C)(C)C)C(O)CO)=CC2=C1O	5389.5	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #96	C[Si](C)(C)OC1=C(O)C(C2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O[Si](C)(C)C)C(O)CO)=CC2=C1O	5366.4	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #97	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O[Si](C)(C)C)C(O)CO)=CC2=C1O	5351.9	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #98	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C(O)C5=C4C(=O)OC(C(O)C(O[Si](C)(C)C)C(O)CO)=C5)C(O)=C(O)C(=C13)OC2=O	5388.3	Semi standard non polar	33892256
Castacrenin C,3TMS,isomer #99	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O[Si](C)(C)C)C(O)CO)=CC2=C1O	5364.9	Semi standard non polar	33892256
Castacrenin C,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	6025.2	Semi standard non polar	33892256
Castacrenin C,1TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C(O)C(O)C(O)CO)=C3)=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	6025.9	Semi standard non polar	33892256
Castacrenin C,1TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C(O)C(O)C(O)CO)=C4)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	6022.2	Semi standard non polar	33892256
Castacrenin C,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	6065.0	Semi standard non polar	33892256
Castacrenin C,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(C(O)CO)C(O)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	6080.9	Semi standard non polar	33892256
Castacrenin C,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1)C(O)C(O)CO	6143.3	Semi standard non polar	33892256
Castacrenin C,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C=C(C(O)C(O)C(O)CO)OC(=O)C2=C1C1=C(O)C(O)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	6030.7	Semi standard non polar	33892256
Castacrenin C,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O)C(O)CO)=CC2=C1O	6009.8	Semi standard non polar	33892256
Castacrenin C,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C=C(C(O)C(O)C(O)CO)OC2=O	6023.7	Semi standard non polar	33892256
Castacrenin C,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C(O)C(O)C(O)CO)=C5)C(O)=C(O)C(=C13)OC2=O	6074.3	Semi standard non polar	33892256
Castacrenin C,1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC(C(O)C(O)C(O)CO)=C6)C(O)=C3O)C(=O)OC1=C24	6023.5	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	6102.9	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O[Si](C)(C)C(C)(C)C)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	6024.9	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	6127.6	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	6164.5	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C=C(C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)OC2=O	6041.2	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)=CC2=C1O	5997.4	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C=C(C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)OC(=O)C2=C1C1=C(O)C(O)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	6045.9	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)=C4)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	6027.0	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)=C3)=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	6034.9	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)=C5)C(O)=C(O)C(=C13)OC2=O	6058.6	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC(C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)=C6)C(O)=C3O)C(=O)OC1=C24	6034.0	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	6069.9	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1)C(O[Si](C)(C)C(C)(C)C)C(O)CO	6198.9	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C=C(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)OC2=O	6042.3	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)=CC2=C1O	6002.5	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C=C(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)OC(=O)C2=C1C1=C(O)C(O)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	6051.7	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)=C4)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	6035.7	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)=C3)=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	6044.3	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)=C5)C(O)=C(O)C(=C13)OC2=O	6065.1	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)=C6)C(O)=C3O)C(=O)OC1=C24	6039.0	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C=C(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)OC2=O	6121.0	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)=CC2=C1O	6091.0	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	6112.0	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C=C(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)OC(=O)C2=C1C1=C(O)C(O)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	6144.7	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)=C4)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	6126.2	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)=C3)=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	6133.6	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)=C5)C(O)=C(O)C(=C13)OC2=O	6149.8	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)=C6)C(O)=C3O)C(=O)OC1=C24	6128.6	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O)C(O)CO)=CC2=C1O	6094.2	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C=C(C(O)C(O)C(O)CO)OC(=O)C2=C1C1=C(O)C(O)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	6111.9	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C=C(C(O)C(O)C(O)CO)OC(=O)C2=C1C1=C(O[Si](C)(C)C(C)(C)C)C(O)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	6074.4	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C=C(C(O)C(O)C(O)CO)OC(=O)C2=C1C1=C(O)C(O[Si](C)(C)C(C)(C)C)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	6076.8	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C5=C4C(=O)OC(C(O)C(O)C(O)CO)=C5)C(O)=C(O)C(=C13)OC2=O	6087.6	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	6028.0	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C=C(C(O)C(O)C(O)CO)OC(=O)C2=C1C1=C(O)C(O)=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(=O)C1=C24	6067.8	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC1=C(O)C(C2=C(O[Si](C)(C)C(C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O)C(O)CO)=CC2=C1O	6022.6	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC1=C(O)C(C2=C(O)C(O[Si](C)(C)C(C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O)C(O)CO)=CC2=C1O	6026.9	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C5=C4C(=O)OC(C(O)C(O)C(O)CO)=C5)C(O)=C(O)C(=C13)OC2=O	6033.6	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O)C(O)CO)=CC2=C1O	6020.8	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC(C(O)C(O)C(O)CO)=CC2=C1O[Si](C)(C)C(C)(C)C	6069.4	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C4=C1C(=O)OC(C(O)C(O)C(O)CO)=C4)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	6058.6	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O[Si](C)(C)C(C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C=C(C(O)C(O)C(O)CO)OC2=O	6064.8	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #48	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C5=C4C(=O)OC(C(O)C(O)C(O)CO)=C5)C(O)=C(O)C(=C13)OC2=O	6076.7	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #49	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC(=O)C2=C35)C2=C1C=C(C(O)C(O)C(O)CO)OC2=O	6057.9	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	5983.9	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #50	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C(O)C(O)C(O)CO)=C5)C(O)=C(O[Si](C)(C)C(C)(C)C)C(=C13)OC2=O	6077.0	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #51	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C(O)C(O)C(O)CO)=C5)C(O[Si](C)(C)C(C)(C)C)=C(O)C(=C13)OC2=O	6073.8	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #52	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C(C)(C)C)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C(O)C(O)C(O)CO)=C5)C(O)=C(O)C(=C13)OC2=O	6099.1	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #53	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC(C(O)C(O)C(O)CO)=C6)C(O)=C3O[Si](C)(C)C(C)(C)C)C(=O)OC1=C24	6060.9	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #54	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C(O)C(O)C(O)CO)=C4)C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(O)=CC(=C13)C(=O)O2	6054.9	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #55	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC(C(O)C(O)C(O)CO)=C4)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	6123.0	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	6039.9	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O)C(O)=C(O)C(C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	6017.3	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C4OC(=O)C5=C6C(=C(O)C(O)=C5)OC(=O)C3=C46)=C2C(=O)O1	6024.3	Semi standard non polar	33892256
Castacrenin C,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C1=CC2=C(O)C(O)=C(O)C(C3=C(O)C(O)=C4OC(=O)C5=C6C(=C(O)C(O[Si](C)(C)C(C)(C)C)=C5)OC(=O)C3=C46)=C2C(=O)O1	6045.7	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 - Castacrenin C GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-4000090000-a8bf905f62d2448b0877	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin C GC-MS (1 TMS) - 70eV, Positive	splash10-00di-3400094000-371c0b36ad10a97033ca	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin C GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin C GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin C GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin C GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin C GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin C GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin C GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin C GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin C GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin C GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin C GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin C GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin C GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin C GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin C GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin C GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin C GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin C GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin C GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin C GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin C GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin C GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin C GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	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 - Castacrenin C 10V, Positive-QTOF	splash10-014j-4000097000-cd3afe5688739274afa6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin C 20V, Positive-QTOF	splash10-03kc-9000260000-bbc77d8f1614f0419765	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin C 40V, Positive-QTOF	splash10-08gj-9000330000-a55a578e4bc6c15a832d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin C 10V, Negative-QTOF	splash10-11vu-5000191000-53306f2fd86137a8c8b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin C 20V, Negative-QTOF	splash10-074u-9010250000-521ae6c35818aae8f1c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin C 40V, Negative-QTOF	splash10-0a4i-9100220000-a751a824adb8f7ab2e6c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin C 10V, Negative-QTOF	splash10-0f79-0000090000-b7446e0497a0120910ee	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin C 20V, Negative-QTOF	splash10-0pkc-0000290000-55c8cd084fb793d2fc7b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin C 40V, Negative-QTOF	splash10-0006-2000930000-e1c58b8b97f3c70eafa3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin C 10V, Positive-QTOF	splash10-00mk-0000091000-4ea07a20fa2dfe26e4d6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin C 20V, Positive-QTOF	splash10-0292-0000193000-e95a478a6ebaae95cbf7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin C 40V, Positive-QTOF	splash10-0097-9100670000-ec8d6461d964e59bed50	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB002537

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85228592

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. Sulfotransferase family cytosolic 2B member 1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:: SULT2B1
Uniprot ID:: O00204
Molecular weight:: 39598.595

Reactions

Castacrenin C → [2,3,4-trihydroxy-4-(5,6,7-trihydroxy-1-oxo-8-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-5-yl}-1H-isochromen-3-yl)butoxy]sulfonic acid	details
Castacrenin C → [2,3,4-trihydroxy-1-(5,6,7-trihydroxy-1-oxo-8-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-5-yl}-1H-isochromen-3-yl)butoxy]sulfonic acid	details
Castacrenin C → {[1,3,4-trihydroxy-1-(5,6,7-trihydroxy-1-oxo-8-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-5-yl}-1H-isochromen-3-yl)butan-2-yl]oxy}sulfonic acid	details
Castacrenin C → {[1,3,4-trihydroxy-4-(5,6,7-trihydroxy-1-oxo-8-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-5-yl}-1H-isochromen-3-yl)butan-2-yl]oxy}sulfonic acid	details

Enzyme Details

2. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Castacrenin C → 3,4,5-trihydroxy-6-({7,13,14-trihydroxy-3,10-dioxo-5-[5,6,7-trihydroxy-1-oxo-3-(1,2,3,4-tetrahydroxybutyl)-1H-isochromen-8-yl]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)oxane-2-carboxylic acid	details
Castacrenin C → 3,4,5-trihydroxy-6-({6,13,14-trihydroxy-3,10-dioxo-5-[5,6,7-trihydroxy-1-oxo-3-(1,2,3,4-tetrahydroxybutyl)-1H-isochromen-8-yl]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl}oxy)oxane-2-carboxylic acid	details
Castacrenin C → 3,4,5-trihydroxy-6-({6,13,14-trihydroxy-3,10-dioxo-12-[5,6,7-trihydroxy-1-oxo-3-(1,2,3,4-tetrahydroxybutyl)-1H-isochromen-8-yl]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl}oxy)oxane-2-carboxylic acid	details
Castacrenin C → 3,4,5-trihydroxy-6-({7,13,14-trihydroxy-3,10-dioxo-12-[5,6,7-trihydroxy-1-oxo-3-(1,2,3,4-tetrahydroxybutyl)-1H-isochromen-8-yl]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl}oxy)oxane-2-carboxylic acid	details
Castacrenin C → 6-[(6,7-dihydroxy-1-oxo-8-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-5-yl}-3-(1,2,3,4-tetrahydroxybutyl)-1H-isochromen-5-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Castacrenin C → 6-[(5,7-dihydroxy-1-oxo-8-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-5-yl}-3-(1,2,3,4-tetrahydroxybutyl)-1H-isochromen-6-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Castacrenin C → 6-[(5,6-dihydroxy-1-oxo-8-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-5-yl}-3-(1,2,3,4-tetrahydroxybutyl)-1H-isochromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Showing metabocard for Castacrenin C (HMDB0030633)

MOL for HMDB0030633 (Castacrenin C)

3D MOL for HMDB0030633 (Castacrenin C)

3D SDF for HMDB0030633 (Castacrenin C)

3D-SDF for HMDB0030633 (Castacrenin C)

PDB for HMDB0030633 (Castacrenin C)

3D PDB for HMDB0030633 (Castacrenin C)

SMILES for HMDB0030633 (Castacrenin C)

INCHI for HMDB0030633 (Castacrenin C)

Structure for HMDB0030633 (Castacrenin C)

3D Structure for HMDB0030633 (Castacrenin C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions