Hmdb loader

Showing metabocard for Castamollissin (HMDB0038888)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:14:16 UTC
Update Date2022-03-07 02:55:58 UTC
HMDB IDHMDB0038888
Secondary Accession Numbers
  • HMDB38888
Metabolite Identification
Common NameCastamollissin
DescriptionCastamollissin belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Castamollissin has been detected, but not quantified in, nuts. This could make castamollissin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Castamollissin.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038888 (Castamollissin)


  Mrv0541 05061310432D          

 33 35  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 12  2  2  0  0  0  0
 13  6  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15  9  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  8  1  0  0  0  0
 20 18  1  0  0  0  0
 21  5  2  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  2  0  0  0  0
 31  6  1  0  0  0  0
 31 19  1  0  0  0  0
 32 12  1  0  0  0  0
 32 20  1  0  0  0  0
 33 13  1  0  0  0  0
 33 20  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038888 (Castamollissin)

HMDB0038888
     RDKit          3D
Castamollissin
 53 55  0  0  0  0  0  0  0  0999 V2000
    4.8098    5.5771   -1.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477    4.6427   -0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5849    3.3693   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464    3.1858   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203    1.9793    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8069    1.7862    0.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5404    0.9747    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0560   -0.2352    0.8651 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1517    1.1254    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4053    0.0575    0.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963   -0.0739    0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -1.0257   -0.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923   -1.3816   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690   -0.2527   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901   -0.4330   -0.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906   -0.6412    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542   -0.7024    1.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866   -0.8049   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4350   -1.0234    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6487   -1.1778   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8326   -1.4004    0.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7434   -1.1176   -1.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9550   -1.2701   -2.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6057   -0.9007   -2.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7162   -0.8434   -4.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4104   -0.7505   -1.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845   -2.0432    1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412   -2.7981    1.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2601   -1.0835    2.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052   -1.8601    3.4744 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147   -0.2555    2.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756    0.9920    2.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965    2.3471   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910    4.8157   -0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6248    3.9853   -0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1362    0.8960    0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -0.9826    1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185    0.9261    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204   -2.1819   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080    0.1202   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268    0.6683    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3996   -1.0765    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7578   -1.4435    1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7949   -1.4296   -1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9185   -0.6871   -4.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042   -0.5781   -2.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096   -2.7663    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -3.7503    0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972   -0.4313    2.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859   -2.7621    3.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346   -0.7263    2.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356    0.9194    3.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512    2.5222   -0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 13 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  9 33  2  0
 33  3  1  0
 31 11  1  0
 26 18  1  0
  2 34  1  0
  4 35  1  0
  6 36  1  0
  8 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 19 42  1  0
 21 43  1  0
 23 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
 31 51  1  0
 32 52  1  0
 33 53  1  0
M  END
Download

3D SDF for HMDB0038888 (Castamollissin)


  Mrv0541 05061310432D          

 33 35  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 12  2  2  0  0  0  0
 13  6  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15  9  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  8  1  0  0  0  0
 20 18  1  0  0  0  0
 21  5  2  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  2  0  0  0  0
 31  6  1  0  0  0  0
 31 19  1  0  0  0  0
 32 12  1  0  0  0  0
 32 20  1  0  0  0  0
 33 13  1  0  0  0  0
 33 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038888

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(C=O)=CC(O)=C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O13/c21-5-7-1-9(22)15(26)12(2-7)32-20-18(29)17(28)16(27)13(33-20)6-31-19(30)8-3-10(23)14(25)11(24)4-8/h1-5,13,16-18,20,22-29H,6H2

> <INCHI_KEY>
SVCSAQHJACEOFN-UHFFFAOYSA-N

> <FORMULA>
C20H20O13

> <MOLECULAR_WEIGHT>
468.365

> <EXACT_MASS>
468.090390726

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
42.60483907421923

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[6-(5-formyl-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
0.09158798600000038

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.32522199735017

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.703549548825329

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649110501662749

> <JCHEM_POLAR_SURFACE_AREA>
223.66999999999996

> <JCHEM_REFRACTIVITY>
106.49379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6-(5-formyl-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0038888 (Castamollissin)

HMDB0038888
     RDKit          3D
Castamollissin
 53 55  0  0  0  0  0  0  0  0999 V2000
    4.8098    5.5771   -1.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477    4.6427   -0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5849    3.3693   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464    3.1858   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203    1.9793    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8069    1.7862    0.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5404    0.9747    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0560   -0.2352    0.8651 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1517    1.1254    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4053    0.0575    0.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963   -0.0739    0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -1.0257   -0.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923   -1.3816   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690   -0.2527   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901   -0.4330   -0.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906   -0.6412    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542   -0.7024    1.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866   -0.8049   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4350   -1.0234    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6487   -1.1778   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8326   -1.4004    0.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7434   -1.1176   -1.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9550   -1.2701   -2.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6057   -0.9007   -2.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7162   -0.8434   -4.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4104   -0.7505   -1.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845   -2.0432    1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412   -2.7981    1.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2601   -1.0835    2.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052   -1.8601    3.4744 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147   -0.2555    2.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756    0.9920    2.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965    2.3471   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910    4.8157   -0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6248    3.9853   -0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1362    0.8960    0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -0.9826    1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185    0.9261    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204   -2.1819   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080    0.1202   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268    0.6683    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3996   -1.0765    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7578   -1.4435    1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7949   -1.4296   -1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9185   -0.6871   -4.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042   -0.5781   -2.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096   -2.7663    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -3.7503    0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972   -0.4313    2.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859   -2.7621    3.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346   -0.7263    2.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356    0.9194    3.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512    2.5222   -0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 13 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  9 33  2  0
 33  3  1  0
 31 11  1  0
 26 18  1  0
  2 34  1  0
  4 35  1  0
  6 36  1  0
  8 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 19 42  1  0
 21 43  1  0
 23 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
 31 51  1  0
 32 52  1  0
 33 53  1  0
M  END
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PDB for HMDB0038888 (Castamollissin)

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       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      16.004   6.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      18.672   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      18.672   4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
CONECT    1    7    9                                                       
CONECT    2    7   12                                                       
CONECT    3    8   10                                                       
CONECT    4    8   11                                                       
CONECT    5    7   21                                                       
CONECT    6   13   31                                                       
CONECT    7    1    2    5                                                  
CONECT    8    3    4   19                                                  
CONECT    9    1   15   22                                                  
CONECT   10    3   14   23                                                  
CONECT   11    4   14   24                                                  
CONECT   12    2   15   32                                                  
CONECT   13    6   16   33                                                  
CONECT   14   10   11   25                                                  
CONECT   15    9   12   26                                                  
CONECT   16   13   17   27                                                  
CONECT   17   16   18   28                                                  
CONECT   18   17   20   29                                                  
CONECT   19    8   30   31                                                  
CONECT   20   18   32   33                                                  
CONECT   21    5                                                            
CONECT   22    9                                                            
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25   14                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31    6   19                                                       
CONECT   32   12   20                                                       
CONECT   33   13   20                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END
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3D PDB for HMDB0038888 (Castamollissin)

COMPND    HMDB0038888
HETATM    1  O1  UNL     1       4.810   5.577  -1.195  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.048   4.643  -0.877  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.585   3.369  -0.422  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.946   3.186  -0.338  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.420   1.979   0.092  1.00  0.00           C  
HETATM    6  O2  UNL     1       7.807   1.786   0.180  1.00  0.00           O  
HETATM    7  C5  UNL     1       5.540   0.975   0.433  1.00  0.00           C  
HETATM    8  O3  UNL     1       6.056  -0.235   0.865  1.00  0.00           O  
HETATM    9  C6  UNL     1       4.152   1.125   0.360  1.00  0.00           C  
HETATM   10  O4  UNL     1       3.405   0.058   0.725  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.996  -0.074   0.753  1.00  0.00           C  
HETATM   12  O5  UNL     1       1.668  -1.026  -0.164  1.00  0.00           O  
HETATM   13  C8  UNL     1       0.292  -1.382  -0.135  1.00  0.00           C  
HETATM   14  C9  UNL     1      -0.569  -0.253  -0.486  1.00  0.00           C  
HETATM   15  O6  UNL     1      -1.890  -0.433  -0.587  1.00  0.00           O  
HETATM   16  C10 UNL     1      -2.991  -0.641   0.110  1.00  0.00           C  
HETATM   17  O7  UNL     1      -2.954  -0.702   1.357  1.00  0.00           O  
HETATM   18  C11 UNL     1      -4.287  -0.805  -0.591  1.00  0.00           C  
HETATM   19  C12 UNL     1      -5.435  -1.023   0.153  1.00  0.00           C  
HETATM   20  C13 UNL     1      -6.649  -1.178  -0.482  1.00  0.00           C  
HETATM   21  O8  UNL     1      -7.833  -1.400   0.235  1.00  0.00           O  
HETATM   22  C14 UNL     1      -6.743  -1.118  -1.874  1.00  0.00           C  
HETATM   23  O9  UNL     1      -7.955  -1.270  -2.537  1.00  0.00           O  
HETATM   24  C15 UNL     1      -5.606  -0.901  -2.618  1.00  0.00           C  
HETATM   25  O10 UNL     1      -5.716  -0.843  -4.002  1.00  0.00           O  
HETATM   26  C16 UNL     1      -4.410  -0.750  -1.958  1.00  0.00           C  
HETATM   27  C17 UNL     1       0.084  -2.043   1.173  1.00  0.00           C  
HETATM   28  O11 UNL     1      -1.041  -2.798   1.199  1.00  0.00           O  
HETATM   29  C18 UNL     1       0.260  -1.084   2.299  1.00  0.00           C  
HETATM   30  O12 UNL     1       0.405  -1.860   3.474  1.00  0.00           O  
HETATM   31  C19 UNL     1       1.515  -0.255   2.148  1.00  0.00           C  
HETATM   32  O13 UNL     1       1.276   0.992   2.727  1.00  0.00           O  
HETATM   33  C20 UNL     1       3.697   2.347  -0.075  1.00  0.00           C  
HETATM   34  H1  UNL     1       2.991   4.816  -0.953  1.00  0.00           H  
HETATM   35  H2  UNL     1       6.625   3.985  -0.610  1.00  0.00           H  
HETATM   36  H3  UNL     1       8.136   0.896   0.498  1.00  0.00           H  
HETATM   37  H4  UNL     1       5.450  -0.983   1.119  1.00  0.00           H  
HETATM   38  H5  UNL     1       1.618   0.926   0.404  1.00  0.00           H  
HETATM   39  H6  UNL     1       0.220  -2.182  -0.931  1.00  0.00           H  
HETATM   40  H7  UNL     1      -0.208   0.120  -1.509  1.00  0.00           H  
HETATM   41  H8  UNL     1      -0.327   0.668   0.175  1.00  0.00           H  
HETATM   42  H9  UNL     1      -5.400  -1.077   1.244  1.00  0.00           H  
HETATM   43  H10 UNL     1      -7.758  -1.443   1.248  1.00  0.00           H  
HETATM   44  H11 UNL     1      -8.795  -1.430  -1.999  1.00  0.00           H  
HETATM   45  H12 UNL     1      -4.918  -0.687  -4.601  1.00  0.00           H  
HETATM   46  H13 UNL     1      -3.504  -0.578  -2.546  1.00  0.00           H  
HETATM   47  H14 UNL     1       1.010  -2.766   1.273  1.00  0.00           H  
HETATM   48  H15 UNL     1      -0.935  -3.750   0.976  1.00  0.00           H  
HETATM   49  H16 UNL     1      -0.597  -0.431   2.499  1.00  0.00           H  
HETATM   50  H17 UNL     1       0.686  -2.762   3.255  1.00  0.00           H  
HETATM   51  H18 UNL     1       2.335  -0.726   2.730  1.00  0.00           H  
HETATM   52  H19 UNL     1       0.836   0.919   3.598  1.00  0.00           H  
HETATM   53  H20 UNL     1       2.651   2.522  -0.152  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   34
CONECT    3    4    4   33
CONECT    4    5   35
CONECT    5    6    7    7
CONECT    6   36
CONECT    7    8    9
CONECT    8   37
CONECT    9   10   33   33
CONECT   10   11
CONECT   11   12   31   38
CONECT   12   13
CONECT   13   14   27   39
CONECT   14   15   40   41
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   19   26
CONECT   19   20   42
CONECT   20   21   22   22
CONECT   21   43
CONECT   22   23   24
CONECT   23   44
CONECT   24   25   26   26
CONECT   25   45
CONECT   26   46
CONECT   27   28   29   47
CONECT   28   48
CONECT   29   30   31   49
CONECT   30   50
CONECT   31   32   51
CONECT   32   52
CONECT   33   53
END
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SMILES for HMDB0038888 (Castamollissin)

OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(C=O)=CC(O)=C2O)C(O)C1O
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INCHI for HMDB0038888 (Castamollissin)

InChI=1S/C20H20O13/c21-5-7-1-9(22)15(26)12(2-7)32-20-18(29)17(28)16(27)13(33-20)6-31-19(30)8-3-10(23)14(25)11(24)4-8/h1-5,13,16-18,20,22-29H,6H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[6-(5-Formyl-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoic acidHMDB
Chemical FormulaC20H20O13
Average Molecular Weight468.365
Monoisotopic Molecular Weight468.090390726
IUPAC Name[6-(5-formyl-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Traditional Name[6-(5-formyl-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CAS Registry Number115355-99-2
SMILES
OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(C=O)=CC(O)=C2O)C(O)C1O
InChI Identifier
InChI=1S/C20H20O13/c21-5-7-1-9(22)15(26)12(2-7)32-20-18(29)17(28)16(27)13(33-20)6-31-19(30)8-3-10(23)14(25)11(24)4-8/h1-5,13,16-18,20,22-29H,6H2
InChI KeySVCSAQHJACEOFN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPhenolic glycosides
Alternative Parents
Substituents
  • Phenolic glycoside
  • Galloyl ester
  • Gallic acid or derivatives
  • O-glycosyl compound
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • Benzoate ester
  • Pyrogallol derivative
  • Hydroxybenzaldehyde
  • Benzenetriol
  • Benzoic acid or derivatives
  • Benzoyl
  • Catechol
  • Benzaldehyde
  • Phenoxy compound
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aryl-aldehyde
  • Phenol
  • Monosaccharide
  • Oxane
  • Benzenoid
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Monocarboxylic acid or derivatives
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Aldehyde
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point209 - 211 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility19680 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.12 g/LALOGPS
logP0.47ALOGPS
logP0.092ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)7.7ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area223.67 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity106.49 m³·mol⁻¹ChemAxon
Polarizability42.6 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+204.24931661259
DarkChem[M-H]-202.11531661259
DeepCCS[M+H]+205.54230932474
DeepCCS[M-H]-203.14630932474
DeepCCS[M-2H]-236.02830932474
DeepCCS[M+Na]+211.69230932474
AllCCS[M+H]+202.932859911
AllCCS[M+H-H2O]+200.832859911
AllCCS[M+NH4]+204.832859911
AllCCS[M+Na]+205.332859911
AllCCS[M-H]-197.232859911
AllCCS[M+Na-2H]-197.632859911
AllCCS[M+HCOO]-198.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CastamollissinOC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(C=O)=CC(O)=C2O)C(O)C1O5984.2Standard polar33892256
CastamollissinOC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(C=O)=CC(O)=C2O)C(O)C1O4377.9Standard non polar33892256
CastamollissinOC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(C=O)=CC(O)=C2O)C(O)C1O4404.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Castamollissin,1TMS,isomer #1C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(C=O)=CC(O)=C2O)C(O)C1O4374.6Semi standard non polar33892256
Castamollissin,1TMS,isomer #2C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O)C(O)C2O)=CC(O)=C1O4377.0Semi standard non polar33892256
Castamollissin,1TMS,isomer #3C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O)C(O)C2O)C=C1O4324.0Semi standard non polar33892256
Castamollissin,1TMS,isomer #4C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)=C1O4403.2Semi standard non polar33892256
Castamollissin,1TMS,isomer #5C[Si](C)(C)OC1=C(O)C=C(C=O)C=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O4304.4Semi standard non polar33892256
Castamollissin,1TMS,isomer #6C[Si](C)(C)OC1C(OC2=CC(C=O)=CC(O)=C2O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O4382.0Semi standard non polar33892256
Castamollissin,1TMS,isomer #7C[Si](C)(C)OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(C=O)=CC(O)=C2O)C1O4375.2Semi standard non polar33892256
Castamollissin,2TMS,isomer #1C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O4234.4Semi standard non polar33892256
Castamollissin,2TMS,isomer #10C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O4207.0Semi standard non polar33892256
Castamollissin,2TMS,isomer #11C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O4247.7Semi standard non polar33892256
Castamollissin,2TMS,isomer #12C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C4153.8Semi standard non polar33892256
Castamollissin,2TMS,isomer #13C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O)=C1O4206.1Semi standard non polar33892256
Castamollissin,2TMS,isomer #14C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C)C(O)C(O)C2O)C=C1O4129.2Semi standard non polar33892256
Castamollissin,2TMS,isomer #15C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O[Si](C)(C)C)C(O)C2O)C=C1O4188.6Semi standard non polar33892256
Castamollissin,2TMS,isomer #16C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O)C(O[Si](C)(C)C)C2O)C=C1O4144.1Semi standard non polar33892256
Castamollissin,2TMS,isomer #17C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)=C1O4288.3Semi standard non polar33892256
Castamollissin,2TMS,isomer #18C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)=C1O4323.6Semi standard non polar33892256
Castamollissin,2TMS,isomer #19C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)=C1O[Si](C)(C)C4251.2Semi standard non polar33892256
Castamollissin,2TMS,isomer #2C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O)C(O)C2O[Si](C)(C)C)C=C1O4175.7Semi standard non polar33892256
Castamollissin,2TMS,isomer #20C[Si](C)(C)OC1=C(O)C=C(C=O)C=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O4205.8Semi standard non polar33892256
Castamollissin,2TMS,isomer #21C[Si](C)(C)OC1=C(O)C=C(C=O)C=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C4239.4Semi standard non polar33892256
Castamollissin,2TMS,isomer #22C[Si](C)(C)OC1C(OC2=CC(C=O)=CC(O)=C2O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C4288.9Semi standard non polar33892256
Castamollissin,2TMS,isomer #3C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)=C1O4304.3Semi standard non polar33892256
Castamollissin,2TMS,isomer #4C[Si](C)(C)OC1=C(O)C=C(C=O)C=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O4224.0Semi standard non polar33892256
Castamollissin,2TMS,isomer #5C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(C=O)=CC(O)=C2O)C(O[Si](C)(C)C)C1O4308.4Semi standard non polar33892256
Castamollissin,2TMS,isomer #6C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(C=O)=CC(O)=C2O)C(O)C1O[Si](C)(C)C4278.0Semi standard non polar33892256
Castamollissin,2TMS,isomer #7C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O[Si](C)(C)C)=C3O)C(O)C(O)C2O)=CC(O)=C1O4262.4Semi standard non polar33892256
Castamollissin,2TMS,isomer #8C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O4168.0Semi standard non polar33892256
Castamollissin,2TMS,isomer #9C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O4255.6Semi standard non polar33892256
Castamollissin,3TMS,isomer #1C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O[Si](C)(C)C)=C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O4095.8Semi standard non polar33892256
Castamollissin,3TMS,isomer #10C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O4060.2Semi standard non polar33892256
Castamollissin,3TMS,isomer #11C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1O4203.3Semi standard non polar33892256
Castamollissin,3TMS,isomer #12C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O4255.4Semi standard non polar33892256
Castamollissin,3TMS,isomer #13C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)=C1O[Si](C)(C)C4171.0Semi standard non polar33892256
Castamollissin,3TMS,isomer #14C[Si](C)(C)OC1=C(O)C=C(C=O)C=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4151.4Semi standard non polar33892256
Castamollissin,3TMS,isomer #15C[Si](C)(C)OC1=C(O)C=C(C=O)C=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4194.2Semi standard non polar33892256
Castamollissin,3TMS,isomer #16C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(C=O)=CC(O)=C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4280.6Semi standard non polar33892256
Castamollissin,3TMS,isomer #17C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O[Si](C)(C)C)=C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O4057.9Semi standard non polar33892256
Castamollissin,3TMS,isomer #18C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O[Si](C)(C)C)=C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O4116.4Semi standard non polar33892256
Castamollissin,3TMS,isomer #19C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O[Si](C)(C)C)=C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O4043.7Semi standard non polar33892256
Castamollissin,3TMS,isomer #2C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O4031.2Semi standard non polar33892256
Castamollissin,3TMS,isomer #20C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)=C1O4065.1Semi standard non polar33892256
Castamollissin,3TMS,isomer #21C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)=C1O4010.3Semi standard non polar33892256
Castamollissin,3TMS,isomer #22C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O4048.4Semi standard non polar33892256
Castamollissin,3TMS,isomer #23C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O3976.1Semi standard non polar33892256
Castamollissin,3TMS,isomer #24C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O3992.2Semi standard non polar33892256
Castamollissin,3TMS,isomer #25C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C3950.5Semi standard non polar33892256
Castamollissin,3TMS,isomer #26C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O4126.2Semi standard non polar33892256
Castamollissin,3TMS,isomer #27C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O4106.9Semi standard non polar33892256
Castamollissin,3TMS,isomer #28C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C4045.4Semi standard non polar33892256
Castamollissin,3TMS,isomer #29C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O4035.3Semi standard non polar33892256
Castamollissin,3TMS,isomer #3C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O4159.5Semi standard non polar33892256
Castamollissin,3TMS,isomer #30C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C3985.0Semi standard non polar33892256
Castamollissin,3TMS,isomer #31C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C4031.3Semi standard non polar33892256
Castamollissin,3TMS,isomer #32C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)=C1O4079.2Semi standard non polar33892256
Castamollissin,3TMS,isomer #33C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)=C1O4069.5Semi standard non polar33892256
Castamollissin,3TMS,isomer #34C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O)=C1O[Si](C)(C)C4021.3Semi standard non polar33892256
Castamollissin,3TMS,isomer #35C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1O4021.8Semi standard non polar33892256
Castamollissin,3TMS,isomer #36C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C1O4023.5Semi standard non polar33892256
Castamollissin,3TMS,isomer #37C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O4070.3Semi standard non polar33892256
Castamollissin,3TMS,isomer #38C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O4219.7Semi standard non polar33892256
Castamollissin,3TMS,isomer #39C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C4149.5Semi standard non polar33892256
Castamollissin,3TMS,isomer #4C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O4103.4Semi standard non polar33892256
Castamollissin,3TMS,isomer #40C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C4185.3Semi standard non polar33892256
Castamollissin,3TMS,isomer #41C[Si](C)(C)OC1=C(O)C=C(C=O)C=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4157.0Semi standard non polar33892256
Castamollissin,3TMS,isomer #5C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O4084.7Semi standard non polar33892256
Castamollissin,3TMS,isomer #6C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C4028.7Semi standard non polar33892256
Castamollissin,3TMS,isomer #7C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)=C1O4074.8Semi standard non polar33892256
Castamollissin,3TMS,isomer #8C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1O4027.3Semi standard non polar33892256
Castamollissin,3TMS,isomer #9C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O4102.1Semi standard non polar33892256
Castamollissin,4TMS,isomer #1C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O[Si](C)(C)C)=C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O4004.5Semi standard non polar33892256
Castamollissin,4TMS,isomer #10C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O4116.1Semi standard non polar33892256
Castamollissin,4TMS,isomer #11C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O4043.6Semi standard non polar33892256
Castamollissin,4TMS,isomer #12C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C4015.0Semi standard non polar33892256
Castamollissin,4TMS,isomer #13C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O3998.9Semi standard non polar33892256
Castamollissin,4TMS,isomer #14C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C3973.6Semi standard non polar33892256
Castamollissin,4TMS,isomer #15C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3983.8Semi standard non polar33892256
Castamollissin,4TMS,isomer #16C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1O4018.3Semi standard non polar33892256
Castamollissin,4TMS,isomer #17C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O4050.9Semi standard non polar33892256
Castamollissin,4TMS,isomer #18C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)=C1O[Si](C)(C)C3997.3Semi standard non polar33892256
Castamollissin,4TMS,isomer #19C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O4017.2Semi standard non polar33892256
Castamollissin,4TMS,isomer #2C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O[Si](C)(C)C)=C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O4061.4Semi standard non polar33892256
Castamollissin,4TMS,isomer #20C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O3976.0Semi standard non polar33892256
Castamollissin,4TMS,isomer #21C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O4064.7Semi standard non polar33892256
Castamollissin,4TMS,isomer #22C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O4219.8Semi standard non polar33892256
Castamollissin,4TMS,isomer #23C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C4126.2Semi standard non polar33892256
Castamollissin,4TMS,isomer #24C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C4181.0Semi standard non polar33892256
Castamollissin,4TMS,isomer #25C[Si](C)(C)OC1=C(O)C=C(C=O)C=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4171.3Semi standard non polar33892256
Castamollissin,4TMS,isomer #26C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O[Si](C)(C)C)=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O4025.5Semi standard non polar33892256
Castamollissin,4TMS,isomer #27C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O[Si](C)(C)C)=C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O3961.3Semi standard non polar33892256
Castamollissin,4TMS,isomer #28C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O[Si](C)(C)C)=C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O3960.0Semi standard non polar33892256
Castamollissin,4TMS,isomer #29C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O[Si](C)(C)C)=C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C3921.9Semi standard non polar33892256
Castamollissin,4TMS,isomer #3C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O[Si](C)(C)C)=C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O4011.8Semi standard non polar33892256
Castamollissin,4TMS,isomer #30C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O[Si](C)(C)C)=C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O4029.2Semi standard non polar33892256
Castamollissin,4TMS,isomer #31C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)=C1O4000.7Semi standard non polar33892256
Castamollissin,4TMS,isomer #32C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)=C1O3977.7Semi standard non polar33892256
Castamollissin,4TMS,isomer #33C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)=C1O3992.9Semi standard non polar33892256
Castamollissin,4TMS,isomer #34C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)=C1O3972.4Semi standard non polar33892256
Castamollissin,4TMS,isomer #35C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)=C1O3947.3Semi standard non polar33892256
Castamollissin,4TMS,isomer #36C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O3984.1Semi standard non polar33892256
Castamollissin,4TMS,isomer #37C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O3957.9Semi standard non polar33892256
Castamollissin,4TMS,isomer #38C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C3941.3Semi standard non polar33892256
Castamollissin,4TMS,isomer #39C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O3945.6Semi standard non polar33892256
Castamollissin,4TMS,isomer #4C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)=C1O3998.6Semi standard non polar33892256
Castamollissin,4TMS,isomer #40C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C3926.5Semi standard non polar33892256
Castamollissin,4TMS,isomer #41C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3895.3Semi standard non polar33892256
Castamollissin,4TMS,isomer #42C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O4018.6Semi standard non polar33892256
Castamollissin,4TMS,isomer #43C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C3994.8Semi standard non polar33892256
Castamollissin,4TMS,isomer #44C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C4001.1Semi standard non polar33892256
Castamollissin,4TMS,isomer #45C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3946.7Semi standard non polar33892256
Castamollissin,4TMS,isomer #46C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O4024.2Semi standard non polar33892256
Castamollissin,4TMS,isomer #47C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C3990.0Semi standard non polar33892256
Castamollissin,4TMS,isomer #48C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C3997.9Semi standard non polar33892256
Castamollissin,4TMS,isomer #49C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O3988.0Semi standard non polar33892256
Castamollissin,4TMS,isomer #5C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)=C1O3978.7Semi standard non polar33892256
Castamollissin,4TMS,isomer #50C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C4143.9Semi standard non polar33892256
Castamollissin,4TMS,isomer #6C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O4011.9Semi standard non polar33892256
Castamollissin,4TMS,isomer #7C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O3963.2Semi standard non polar33892256
Castamollissin,4TMS,isomer #8C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O3950.3Semi standard non polar33892256
Castamollissin,4TMS,isomer #9C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C3935.7Semi standard non polar33892256
Castamollissin,5TMS,isomer #1C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O[Si](C)(C)C)=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O4016.4Semi standard non polar33892256
Castamollissin,5TMS,isomer #10C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)=C1O3965.6Semi standard non polar33892256
Castamollissin,5TMS,isomer #11C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O4001.2Semi standard non polar33892256
Castamollissin,5TMS,isomer #12C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O3974.4Semi standard non polar33892256
Castamollissin,5TMS,isomer #13C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C3958.3Semi standard non polar33892256
Castamollissin,5TMS,isomer #14C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O3947.9Semi standard non polar33892256
Castamollissin,5TMS,isomer #15C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C3926.1Semi standard non polar33892256
Castamollissin,5TMS,isomer #16C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3921.5Semi standard non polar33892256
Castamollissin,5TMS,isomer #17C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O4032.1Semi standard non polar33892256
Castamollissin,5TMS,isomer #18C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C4008.1Semi standard non polar33892256
Castamollissin,5TMS,isomer #19C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C4004.1Semi standard non polar33892256
Castamollissin,5TMS,isomer #2C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O[Si](C)(C)C)=C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O3979.4Semi standard non polar33892256
Castamollissin,5TMS,isomer #20C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3970.4Semi standard non polar33892256
Castamollissin,5TMS,isomer #21C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O4013.8Semi standard non polar33892256
Castamollissin,5TMS,isomer #22C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C3974.5Semi standard non polar33892256
Castamollissin,5TMS,isomer #23C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C4009.7Semi standard non polar33892256
Castamollissin,5TMS,isomer #24C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O3985.8Semi standard non polar33892256
Castamollissin,5TMS,isomer #25C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C4153.1Semi standard non polar33892256
Castamollissin,5TMS,isomer #26C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O[Si](C)(C)C)=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O3986.5Semi standard non polar33892256
Castamollissin,5TMS,isomer #27C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O[Si](C)(C)C)=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O3967.5Semi standard non polar33892256
Castamollissin,5TMS,isomer #28C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O[Si](C)(C)C)=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C3943.7Semi standard non polar33892256
Castamollissin,5TMS,isomer #29C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O[Si](C)(C)C)=C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O3959.9Semi standard non polar33892256
Castamollissin,5TMS,isomer #3C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O[Si](C)(C)C)=C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O3967.0Semi standard non polar33892256
Castamollissin,5TMS,isomer #30C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O[Si](C)(C)C)=C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C3930.3Semi standard non polar33892256
Castamollissin,5TMS,isomer #31C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)=C1O[Si](C)(C)C3935.5Semi standard non polar33892256
Castamollissin,5TMS,isomer #32C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O3984.3Semi standard non polar33892256
Castamollissin,5TMS,isomer #33C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O3970.3Semi standard non polar33892256
Castamollissin,5TMS,isomer #34C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)=C1O3965.7Semi standard non polar33892256
Castamollissin,5TMS,isomer #35C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)=C1O3949.0Semi standard non polar33892256
Castamollissin,5TMS,isomer #36C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O3952.8Semi standard non polar33892256
Castamollissin,5TMS,isomer #37C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C3935.4Semi standard non polar33892256
Castamollissin,5TMS,isomer #38C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3923.5Semi standard non polar33892256
Castamollissin,5TMS,isomer #39C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3905.6Semi standard non polar33892256
Castamollissin,5TMS,isomer #4C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O[Si](C)(C)C)=C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C3942.4Semi standard non polar33892256
Castamollissin,5TMS,isomer #40C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3979.1Semi standard non polar33892256
Castamollissin,5TMS,isomer #41C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C3979.0Semi standard non polar33892256
Castamollissin,5TMS,isomer #5C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O[Si](C)(C)C)=C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O4041.2Semi standard non polar33892256
Castamollissin,5TMS,isomer #6C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O4008.7Semi standard non polar33892256
Castamollissin,5TMS,isomer #7C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O3992.4Semi standard non polar33892256
Castamollissin,5TMS,isomer #8C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1O3981.1Semi standard non polar33892256
Castamollissin,5TMS,isomer #9C[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1O3962.4Semi standard non polar33892256
Castamollissin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(C=O)=CC(O)=C2O)C(O)C1O4651.3Semi standard non polar33892256
Castamollissin,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O)C(O)C2O)=CC(O)=C1O4624.3Semi standard non polar33892256
Castamollissin,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O)C(O)C2O)C=C1O4613.4Semi standard non polar33892256
Castamollissin,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)=C1O4662.1Semi standard non polar33892256
Castamollissin,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C=O)C=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O4594.4Semi standard non polar33892256
Castamollissin,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1C(OC2=CC(C=O)=CC(O)=C2O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O4663.3Semi standard non polar33892256
Castamollissin,1TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(C=O)=CC(O)=C2O)C1O4650.3Semi standard non polar33892256
Castamollissin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O4681.8Semi standard non polar33892256
Castamollissin,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O4667.2Semi standard non polar33892256
Castamollissin,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O4676.0Semi standard non polar33892256
Castamollissin,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C4612.7Semi standard non polar33892256
Castamollissin,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2O)=C1O4700.6Semi standard non polar33892256
Castamollissin,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C1O4642.1Semi standard non polar33892256
Castamollissin,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O4667.3Semi standard non polar33892256
Castamollissin,2TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O4671.8Semi standard non polar33892256
Castamollissin,2TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O4742.1Semi standard non polar33892256
Castamollissin,2TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O4770.1Semi standard non polar33892256
Castamollissin,2TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C4698.1Semi standard non polar33892256
Castamollissin,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O4664.2Semi standard non polar33892256
Castamollissin,2TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C=O)C=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4671.0Semi standard non polar33892256
Castamollissin,2TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C=O)C=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4692.4Semi standard non polar33892256
Castamollissin,2TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC1C(OC2=CC(C=O)=CC(O)=C2O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C4769.2Semi standard non polar33892256
Castamollissin,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O4749.2Semi standard non polar33892256
Castamollissin,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C=O)C=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4676.3Semi standard non polar33892256
Castamollissin,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(C=O)=CC(O)=C2O)C(O[Si](C)(C)C(C)(C)C)C1O4805.7Semi standard non polar33892256
Castamollissin,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(C=O)=CC(O)=C2O)C(O)C1O[Si](C)(C)C(C)(C)C4747.6Semi standard non polar33892256
Castamollissin,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O[Si](C)(C)C(C)(C)C)=C3O)C(O)C(O)C2O)=CC(O)=C1O4687.2Semi standard non polar33892256
Castamollissin,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O)=C1O4622.1Semi standard non polar33892256
Castamollissin,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O4699.2Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O[Si](C)(C)C(C)(C)C)=C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O4747.9Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O4752.8Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O4804.3Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O4865.7Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C4782.0Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C=O)C=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4753.7Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C=O)C=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4813.8Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(C=O)=CC(O)=C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4918.2Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O[Si](C)(C)C(C)(C)C)=C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O)=C1O4736.7Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O[Si](C)(C)C(C)(C)C)=C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O4760.6Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O[Si](C)(C)C(C)(C)C)=C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O4733.8Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O4701.9Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O)=C1O4778.1Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O)=C1O4737.2Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O4715.4Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #23CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O4690.2Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O4735.7Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #25CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C4689.0Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #26CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O4757.6Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #27CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O4757.7Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #28CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C4704.8Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #29CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O4737.2Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O4796.7Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #30CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C4690.5Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #31CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C4701.3Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #32CC(C)(C)[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O4816.7Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #33CC(C)(C)[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O4788.6Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #34CC(C)(C)[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C4765.5Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #35CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O4743.8Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #36CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O4768.7Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #37CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O4758.9Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #38CC(C)(C)[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1O4828.2Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #39CC(C)(C)[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O[Si](C)(C)C(C)(C)C4762.0Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O4733.0Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #40CC(C)(C)[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C4812.3Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #41CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C=O)C=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4776.1Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O4746.8Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C4697.8Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC(C=O)=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O4802.8Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O4756.3Semi standard non polar33892256
Castamollissin,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(C=O)=CC(O)=C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O4786.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Castamollissin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-2691200000-d60c00da2e37c9aa3b712017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Castamollissin GC-MS (3 TMS) - 70eV, Positivesplash10-00w9-4372509000-d175c9b3b78b9a42c6322017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Castamollissin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castamollissin 10V, Positive-QTOFsplash10-0uxr-0931700000-02f10033f1e4f1edafaa2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castamollissin 20V, Positive-QTOFsplash10-0zg0-0910100000-2f5da85c043cb4dfe8d52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castamollissin 40V, Positive-QTOFsplash10-0zi0-1900000000-916baa210bcff9eef4342016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castamollissin 10V, Negative-QTOFsplash10-014i-0921500000-280cb2f95e995e9835c82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castamollissin 20V, Negative-QTOFsplash10-0gdi-0910000000-d3fc5ee6a4740d312a632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castamollissin 40V, Negative-QTOFsplash10-0uxr-1900000000-8396a1a98e5741d607d02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castamollissin 10V, Negative-QTOFsplash10-014i-0400900000-4dc2557c02cfb72ec7782021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castamollissin 20V, Negative-QTOFsplash10-0udr-0910100000-d1d37dce1faaeccce9bb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castamollissin 40V, Negative-QTOFsplash10-0fvi-2902000000-055726120133eac204182021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castamollissin 10V, Positive-QTOFsplash10-0uy0-0900600000-79bda330ca1fa52ea1a52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castamollissin 20V, Positive-QTOFsplash10-0k9j-0922300000-1b1da7c9a01f397d0db32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castamollissin 40V, Positive-QTOFsplash10-0ufr-1910100000-13fb05ebeda0b36273f42021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018347
KNApSAcK IDC00054068
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14057201
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1872491
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .