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Showing metabocard for Cinncassiol D4 2-glucoside (HMDB0035065)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:00:30 UTC
Update Date2022-03-07 02:54:20 UTC
HMDB IDHMDB0035065
Secondary Accession Numbers
  • HMDB35065
Metabolite Identification
Common NameCinncassiol D4 2-glucoside
DescriptionCinncassiol D4 2-glucoside belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Cinncassiol D4 2-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862659
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035065 (Cinncassiol D4 2-glucoside)


  Mrv0541 05061308132D          

 36 41  0  0  0  0            999 V2000
   -0.6182   -2.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3283   -0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224   -0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251    2.5108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2921    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9306    3.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976    4.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763    1.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1102    3.3863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035065 (Cinncassiol D4 2-glucoside)

HMDB0035065
     RDKit          3D
Cinncassiol D4 2-glucoside
 78 83  0  0  0  0  0  0  0  0999 V2000
   -6.8053    1.4344    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 75  1  0
 36 76  1  0
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 36 78  1  0
M  END
Download

3D SDF for HMDB0035065 (Cinncassiol D4 2-glucoside)


  Mrv0541 05061308132D          

 36 41  0  0  0  0            999 V2000
   -0.6182   -2.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596   -0.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283   -0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224   -0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251    2.5108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8818    3.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1102    3.3863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035065

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1CC2C3(O)C4OC(O)(CC2(C)C2(O)CC(OC5OC(CO)C(O)C(O)C5O)C(C)C42)C13C

> <INCHI_IDENTIFIER>
InChI=1S/C26H42O10/c1-10(2)12-6-15-22(4)9-25(32)23(12,5)26(15,33)20(36-25)16-11(3)13(7-24(16,22)31)34-21-19(30)18(29)17(28)14(8-27)35-21/h10-21,27-33H,6-9H2,1-5H3

> <INCHI_KEY>
ISSKLTGTEWBALZ-UHFFFAOYSA-N

> <FORMULA>
C26H42O10

> <MOLECULAR_WEIGHT>
514.6057

> <EXACT_MASS>
514.277797564

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
54.192009299068346

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,7,10-trimethyl-11-(propan-2-yl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[7.5.1.0²,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-6,9,14-triol

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-1.042720017000003

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.239826042579786

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.454440903227555

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835428212643

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
123.60019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-isopropyl-3,7,10-trimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[7.5.1.0²,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-6,9,14-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0035065 (Cinncassiol D4 2-glucoside)

HMDB0035065
     RDKit          3D
Cinncassiol D4 2-glucoside
 78 83  0  0  0  0  0  0  0  0999 V2000
   -6.8053    1.4344    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9099    0.4407   -0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1523   -0.8923   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5581    1.0020   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8764    1.2726    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4356    1.3955    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913    0.1893    0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009    0.1798    2.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826   -1.0175    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043   -0.9018   -1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374   -2.0389   -1.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705   -0.8789   -2.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327    0.3428   -1.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043    0.0166   -0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408    0.5824   -1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045    2.0398   -1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524    0.1891    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001   -0.9556   -0.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161   -0.8249    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424   -1.2334   -0.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1790   -1.1603   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7361    0.2542   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049    0.1498   -0.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100   -1.7711    0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9503   -3.1214    0.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058   -1.6515    2.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954   -0.4110    2.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859   -1.8004    1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124   -1.5173    2.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259   -0.1629    1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    0.5137    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    1.9049    0.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2953    1.2669   -1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919    2.4529   -1.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5371    0.3755   -1.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041    0.3692   -3.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4567    2.4713   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8590    1.3392   -0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6850    1.2049    1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3188    0.4701   -1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1361   -0.9347    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4203   -1.3217    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3105   -1.6448   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6960    2.0468   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575    0.5265    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1706    2.2648    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597    2.3407    0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040   -0.6627    2.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418   -0.0572    2.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814    1.0992    2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0600   -1.4096    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458   -1.8760    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547   -2.7850   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8982    0.7534   -2.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688   -1.0975   -0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445   -0.0205   -1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409    2.1907   -2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730    2.5531   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431    2.5228   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811    1.0379    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382    0.1798    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7063   -1.7422   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2317    0.9585    0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6716    0.5179   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6464    0.7713   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5457   -1.2540    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   -3.3365    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7798   -2.4550    2.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284   -0.5355    3.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758   -2.8056    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304   -1.9857    3.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934    0.2236    2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036   -1.2579    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1408    2.1649    1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770    2.4940   -2.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9321   -0.0988   -3.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6726   -0.2753   -3.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222    1.3918   -3.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  1  0
 31 32  1  0
 13 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  4  1  0
 33  6  1  0
 31  7  1  0
 35 10  1  0
 31 14  1  0
 28 19  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  8 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 11 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 19 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 32 74  1  0
 34 75  1  0
 36 76  1  0
 36 77  1  0
 36 78  1  0
M  END
Download

PDB for HMDB0035065 (Cinncassiol D4 2-glucoside)

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  O   UNK     0      -1.154  -3.740   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.605  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.045  -0.880   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.479  -0.321   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.775  -1.153   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.527   4.687   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.279   6.207   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.470   7.182   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.222   8.701   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.702   3.281   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.894   4.257   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.335   3.712   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.583   2.192   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.391   1.217   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.902   1.608   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.069   0.312   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.749   1.617   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.628  -4.601   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.122  -4.920   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.644  -6.384   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.926  -5.502   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.486  -3.961   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.092  -3.775   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.455  -2.166   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.036  -1.430   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.825  -2.530   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.366  -2.806   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.008   0.724   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.595   0.110   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.276  -1.705   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.055  -4.621   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.275  -6.162   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.590   8.271   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.838   6.751   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.646   5.776   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.206   6.321   0.000  0.00  0.00           O+0
CONECT    1    2   31                                                       
CONECT    2    1    3   26                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4                                                            
CONECT    6    7   12                                                       
CONECT    7    6    8   34                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11   10   12   35                                                  
CONECT   12    6   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14    4   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16    3   15   17   29                                             
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   18   20   23                                                  
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22   21   23   26   31                                             
CONECT   23   19   22   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26    2   22   25   27                                             
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   16   25   28   30                                             
CONECT   30   29   31                                                       
CONECT   31    1   22   30   32                                             
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34    7   33   35                                                  
CONECT   35   11   34   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END
Download

3D PDB for HMDB0035065 (Cinncassiol D4 2-glucoside)

COMPND    HMDB0035065
HETATM    1  C1  UNL     1      -6.805   1.434   0.105  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.910   0.441  -0.653  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.152  -0.892  -0.101  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.558   1.002  -0.702  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.876   1.273   0.604  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.436   1.395   0.207  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.691   0.189   0.817  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.901   0.180   2.335  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.283  -1.017   0.190  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.904  -0.902  -1.139  1.00  0.00           C  
HETATM   11  O1  UNL     1      -3.637  -2.039  -1.410  1.00  0.00           O  
HETATM   12  O2  UNL     1      -1.870  -0.879  -2.121  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.233   0.343  -1.770  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.104   0.017  -0.947  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.241   0.582  -1.178  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.305   2.040  -1.444  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.952   0.189   0.130  1.00  0.00           C  
HETATM   18  O3  UNL     1       2.700  -0.956  -0.023  1.00  0.00           O  
HETATM   19  C16 UNL     1       4.016  -0.825   0.410  1.00  0.00           C  
HETATM   20  O4  UNL     1       4.842  -1.233  -0.602  1.00  0.00           O  
HETATM   21  C17 UNL     1       6.179  -1.160  -0.346  1.00  0.00           C  
HETATM   22  C18 UNL     1       6.736   0.254  -0.461  1.00  0.00           C  
HETATM   23  O5  UNL     1       8.105   0.150  -0.170  1.00  0.00           O  
HETATM   24  C19 UNL     1       6.610  -1.771   0.954  1.00  0.00           C  
HETATM   25  O6  UNL     1       6.950  -3.121   0.808  1.00  0.00           O  
HETATM   26  C20 UNL     1       5.606  -1.651   2.047  1.00  0.00           C  
HETATM   27  O7  UNL     1       5.695  -0.411   2.702  1.00  0.00           O  
HETATM   28  C21 UNL     1       4.186  -1.800   1.569  1.00  0.00           C  
HETATM   29  O8  UNL     1       3.312  -1.517   2.606  1.00  0.00           O  
HETATM   30  C22 UNL     1       0.826  -0.163   1.124  1.00  0.00           C  
HETATM   31  C23 UNL     1      -0.303   0.514   0.499  1.00  0.00           C  
HETATM   32  O9  UNL     1      -0.039   1.905   0.544  1.00  0.00           O  
HETATM   33  C24 UNL     1      -2.295   1.267  -1.273  1.00  0.00           C  
HETATM   34  O10 UNL     1      -2.392   2.453  -1.965  1.00  0.00           O  
HETATM   35  C25 UNL     1      -3.537   0.376  -1.533  1.00  0.00           C  
HETATM   36  C26 UNL     1      -3.804   0.369  -3.013  1.00  0.00           C  
HETATM   37  H1  UNL     1      -6.457   2.471  -0.050  1.00  0.00           H  
HETATM   38  H2  UNL     1      -7.859   1.339  -0.203  1.00  0.00           H  
HETATM   39  H3  UNL     1      -6.685   1.205   1.196  1.00  0.00           H  
HETATM   40  H4  UNL     1      -6.319   0.470  -1.707  1.00  0.00           H  
HETATM   41  H5  UNL     1      -7.136  -0.935   0.458  1.00  0.00           H  
HETATM   42  H6  UNL     1      -5.420  -1.322   0.575  1.00  0.00           H  
HETATM   43  H7  UNL     1      -6.311  -1.645  -0.929  1.00  0.00           H  
HETATM   44  H8  UNL     1      -4.696   2.047  -1.145  1.00  0.00           H  
HETATM   45  H9  UNL     1      -4.058   0.526   1.378  1.00  0.00           H  
HETATM   46  H10 UNL     1      -4.171   2.265   1.048  1.00  0.00           H  
HETATM   47  H11 UNL     1      -1.960   2.341   0.538  1.00  0.00           H  
HETATM   48  H12 UNL     1      -2.604  -0.663   2.573  1.00  0.00           H  
HETATM   49  H13 UNL     1      -0.942  -0.057   2.822  1.00  0.00           H  
HETATM   50  H14 UNL     1      -2.381   1.099   2.688  1.00  0.00           H  
HETATM   51  H15 UNL     1      -3.060  -1.410   0.910  1.00  0.00           H  
HETATM   52  H16 UNL     1      -1.546  -1.876   0.145  1.00  0.00           H  
HETATM   53  H17 UNL     1      -3.355  -2.785  -0.823  1.00  0.00           H  
HETATM   54  H18 UNL     1      -0.898   0.753  -2.769  1.00  0.00           H  
HETATM   55  H19 UNL     1       0.069  -1.097  -0.816  1.00  0.00           H  
HETATM   56  H20 UNL     1       1.745  -0.021  -1.974  1.00  0.00           H  
HETATM   57  H21 UNL     1       1.941   2.191  -2.366  1.00  0.00           H  
HETATM   58  H22 UNL     1       1.873   2.553  -0.633  1.00  0.00           H  
HETATM   59  H23 UNL     1       0.343   2.523  -1.677  1.00  0.00           H  
HETATM   60  H24 UNL     1       2.481   1.038   0.565  1.00  0.00           H  
HETATM   61  H25 UNL     1       4.238   0.180   0.805  1.00  0.00           H  
HETATM   62  H26 UNL     1       6.706  -1.742  -1.159  1.00  0.00           H  
HETATM   63  H27 UNL     1       6.232   0.958   0.200  1.00  0.00           H  
HETATM   64  H28 UNL     1       6.672   0.518  -1.536  1.00  0.00           H  
HETATM   65  H29 UNL     1       8.646   0.771  -0.695  1.00  0.00           H  
HETATM   66  H30 UNL     1       7.546  -1.254   1.285  1.00  0.00           H  
HETATM   67  H31 UNL     1       7.569  -3.337   1.566  1.00  0.00           H  
HETATM   68  H32 UNL     1       5.780  -2.455   2.807  1.00  0.00           H  
HETATM   69  H33 UNL     1       5.628  -0.536   3.668  1.00  0.00           H  
HETATM   70  H34 UNL     1       3.976  -2.806   1.154  1.00  0.00           H  
HETATM   71  H35 UNL     1       3.630  -1.986   3.417  1.00  0.00           H  
HETATM   72  H36 UNL     1       1.093   0.224   2.146  1.00  0.00           H  
HETATM   73  H37 UNL     1       0.704  -1.258   1.210  1.00  0.00           H  
HETATM   74  H38 UNL     1      -0.141   2.165   1.483  1.00  0.00           H  
HETATM   75  H39 UNL     1      -1.877   2.494  -2.792  1.00  0.00           H  
HETATM   76  H40 UNL     1      -2.932  -0.099  -3.525  1.00  0.00           H  
HETATM   77  H41 UNL     1      -4.673  -0.275  -3.217  1.00  0.00           H  
HETATM   78  H42 UNL     1      -3.922   1.392  -3.423  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    4   40
CONECT    3   41   42   43
CONECT    4    5   35   44
CONECT    5    6   45   46
CONECT    6    7   33   47
CONECT    7    8    9   31
CONECT    8   48   49   50
CONECT    9   10   51   52
CONECT   10   11   12   35
CONECT   11   53
CONECT   12   13
CONECT   13   14   33   54
CONECT   14   15   31   55
CONECT   15   16   17   56
CONECT   16   57   58   59
CONECT   17   18   30   60
CONECT   18   19
CONECT   19   20   28   61
CONECT   20   21
CONECT   21   22   24   62
CONECT   22   23   63   64
CONECT   23   65
CONECT   24   25   26   66
CONECT   25   67
CONECT   26   27   28   68
CONECT   27   69
CONECT   28   29   70
CONECT   29   71
CONECT   30   31   72   73
CONECT   31   32
CONECT   32   74
CONECT   33   34   35
CONECT   34   75
CONECT   35   36
CONECT   36   76   77   78
END
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SMILES for HMDB0035065 (Cinncassiol D4 2-glucoside)

CC(C)C1CC2C3(O)C4OC(O)(CC2(C)C2(O)CC(OC5OC(CO)C(O)C(O)C5O)C(C)C42)C13C
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INCHI for HMDB0035065 (Cinncassiol D4 2-glucoside)

InChI=1S/C26H42O10/c1-10(2)12-6-15-22(4)9-25(32)23(12,5)26(15,33)20(36-25)16-11(3)13(7-24(16,22)31)34-21-19(30)18(29)17(28)14(8-27)35-21/h10-21,27-33H,6-9H2,1-5H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC26H42O10
Average Molecular Weight514.6057
Monoisotopic Molecular Weight514.277797564
IUPAC Name3,7,10-trimethyl-11-(propan-2-yl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[7.5.1.0²,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-6,9,14-triol
Traditional Name11-isopropyl-3,7,10-trimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[7.5.1.0²,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-6,9,14-triol
CAS Registry NumberNot Available
SMILES
CC(C)C1CC2C3(O)C4OC(O)(CC2(C)C2(O)CC(OC5OC(CO)C(O)C(O)C5O)C(C)C42)C13C
InChI Identifier
InChI=1S/C26H42O10/c1-10(2)12-6-15-22(4)9-25(32)23(12,5)26(15,33)20(36-25)16-11(3)13(7-24(16,22)31)34-21-19(30)18(29)17(28)14(8-27)35-21/h10-21,27-33H,6-9H2,1-5H3
InChI KeyISSKLTGTEWBALZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentDiterpene glycosides
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.23 g/LALOGPS
logP-0.66ALOGPS
logP-1ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)11.45ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area169.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity123.6 m³·mol⁻¹ChemAxon
Polarizability54.19 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+214.19631661259
DarkChem[M-H]-208.03931661259
DeepCCS[M-2H]-244.75330932474
DeepCCS[M+Na]+220.17830932474
AllCCS[M+H]+218.732859911
AllCCS[M+H-H2O]+217.332859911
AllCCS[M+NH4]+219.932859911
AllCCS[M+Na]+220.232859911
AllCCS[M-H]-216.232859911
AllCCS[M+Na-2H]-217.732859911
AllCCS[M+HCOO]-219.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cinncassiol D4 2-glucosideCC(C)C1CC2C3(O)C4OC(O)(CC2(C)C2(O)CC(OC5OC(CO)C(O)C(O)C5O)C(C)C42)C13C3854.2Standard polar33892256
Cinncassiol D4 2-glucosideCC(C)C1CC2C3(O)C4OC(O)(CC2(C)C2(O)CC(OC5OC(CO)C(O)C(O)C5O)C(C)C42)C13C3230.5Standard non polar33892256
Cinncassiol D4 2-glucosideCC(C)C1CC2C3(O)C4OC(O)(CC2(C)C2(O)CC(OC5OC(CO)C(O)C(O)C5O)C(C)C42)C13C4068.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cinncassiol D4 2-glucoside,1TMS,isomer #1CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O)C(O)C6O)CC53O)C2(O[Si](C)(C)C)C14C3902.7Semi standard non polar33892256
Cinncassiol D4 2-glucoside,1TMS,isomer #2CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O)C(O)C6O)CC53O)C2(O)C14C3887.2Semi standard non polar33892256
Cinncassiol D4 2-glucoside,1TMS,isomer #3CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O)C(O)C6O)CC53O[Si](C)(C)C)C2(O)C14C3872.2Semi standard non polar33892256
Cinncassiol D4 2-glucoside,1TMS,isomer #4CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)CC53O)C2(O)C14C3858.7Semi standard non polar33892256
Cinncassiol D4 2-glucoside,1TMS,isomer #5CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)CC53O)C2(O)C14C3868.1Semi standard non polar33892256
Cinncassiol D4 2-glucoside,1TMS,isomer #6CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)CC53O)C2(O)C14C3849.7Semi standard non polar33892256
Cinncassiol D4 2-glucoside,1TMS,isomer #7CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)CC53O)C2(O)C14C3839.7Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TMS,isomer #1CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O)C(O)C6O)CC53O)C2(O[Si](C)(C)C)C14C3768.5Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TMS,isomer #10CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)CC53O)C2(O)C14C3714.3Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TMS,isomer #11CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O)C(O)C6O)CC53O[Si](C)(C)C)C2(O)C14C3741.6Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TMS,isomer #12CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)CC53O[Si](C)(C)C)C2(O)C14C3730.6Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TMS,isomer #13CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)CC53O[Si](C)(C)C)C2(O)C14C3730.4Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TMS,isomer #14CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)CC53O[Si](C)(C)C)C2(O)C14C3713.2Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TMS,isomer #15CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O)C14C3694.8Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TMS,isomer #16CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)CC53O)C2(O)C14C3755.1Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TMS,isomer #17CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)CC53O)C2(O)C14C3737.8Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TMS,isomer #18CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)CC53O)C2(O)C14C3726.5Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TMS,isomer #19CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)CC53O)C2(O)C14C3734.5Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TMS,isomer #2CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)CC53O)C2(O[Si](C)(C)C)C14C3765.3Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TMS,isomer #20CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)CC53O)C2(O)C14C3730.0Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TMS,isomer #21CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CC53O)C2(O)C14C3737.1Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TMS,isomer #3CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)CC53O)C2(O[Si](C)(C)C)C14C3756.5Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TMS,isomer #4CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)CC53O)C2(O[Si](C)(C)C)C14C3740.8Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TMS,isomer #5CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)CC53O)C2(O[Si](C)(C)C)C14C3725.3Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TMS,isomer #6CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O)C(O)C6O)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3761.0Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TMS,isomer #7CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)CC53O)C2(O)C14C3753.7Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TMS,isomer #8CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)CC53O)C2(O)C14C3745.0Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TMS,isomer #9CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)CC53O)C2(O)C14C3722.9Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TMS,isomer #1CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)CC53O)C2(O[Si](C)(C)C)C14C3644.9Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TMS,isomer #10CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)CC53O)C2(O[Si](C)(C)C)C14C3609.0Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TMS,isomer #11CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)CC53O)C2(O[Si](C)(C)C)C14C3610.1Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TMS,isomer #12CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3617.7Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TMS,isomer #13CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CC53O)C2(O[Si](C)(C)C)C14C3615.4Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TMS,isomer #14CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3603.1Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TMS,isomer #15CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3585.4Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TMS,isomer #16CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)CC53O)C2(O)C14C3629.0Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TMS,isomer #17CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)CC53O)C2(O)C14C3620.6Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TMS,isomer #18CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)CC53O)C2(O)C14C3601.9Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TMS,isomer #19CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)CC53O[Si](C)(C)C)C2(O)C14C3616.0Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TMS,isomer #2CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)CC53O)C2(O[Si](C)(C)C)C14C3636.8Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TMS,isomer #20CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)CC53O)C2(O)C14C3595.9Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TMS,isomer #21CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)CC53O)C2(O)C14C3600.2Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TMS,isomer #22CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)CC53O[Si](C)(C)C)C2(O)C14C3601.2Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TMS,isomer #23CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CC53O)C2(O)C14C3601.4Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TMS,isomer #24CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)CC53O[Si](C)(C)C)C2(O)C14C3580.6Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TMS,isomer #25CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O)C14C3565.4Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TMS,isomer #26CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)CC53O[Si](C)(C)C)C2(O)C14C3610.8Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TMS,isomer #27CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)CC53O[Si](C)(C)C)C2(O)C14C3602.7Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TMS,isomer #28CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O)C14C3584.3Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TMS,isomer #29CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)CC53O[Si](C)(C)C)C2(O)C14C3583.2Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TMS,isomer #3CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)CC53O)C2(O[Si](C)(C)C)C14C3616.1Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TMS,isomer #30CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O)C14C3587.0Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TMS,isomer #31CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O)C14C3594.3Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TMS,isomer #32CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)CC53O)C2(O)C14C3635.3Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TMS,isomer #33CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)CC53O)C2(O)C14C3628.7Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TMS,isomer #34CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CC53O)C2(O)C14C3636.9Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TMS,isomer #35CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CC53O)C2(O)C14C3628.5Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TMS,isomer #4CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)CC53O)C2(O[Si](C)(C)C)C14C3599.0Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TMS,isomer #5CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O)C(O)C6O)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3642.7Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TMS,isomer #6CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)CC53O)C2(O[Si](C)(C)C)C14C3641.0Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TMS,isomer #7CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)CC53O)C2(O[Si](C)(C)C)C14C3635.6Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TMS,isomer #8CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)CC53O)C2(O[Si](C)(C)C)C14C3618.7Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TMS,isomer #9CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3631.5Semi standard non polar33892256
Cinncassiol D4 2-glucoside,4TMS,isomer #1CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)CC53O)C2(O[Si](C)(C)C)C14C3545.4Semi standard non polar33892256
Cinncassiol D4 2-glucoside,4TMS,isomer #10CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3505.4Semi standard non polar33892256
Cinncassiol D4 2-glucoside,4TMS,isomer #11CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)CC53O)C2(O[Si](C)(C)C)C14C3528.0Semi standard non polar33892256
Cinncassiol D4 2-glucoside,4TMS,isomer #12CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)CC53O)C2(O[Si](C)(C)C)C14C3525.2Semi standard non polar33892256
Cinncassiol D4 2-glucoside,4TMS,isomer #13CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3528.7Semi standard non polar33892256
Cinncassiol D4 2-glucoside,4TMS,isomer #14CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CC53O)C2(O[Si](C)(C)C)C14C3526.9Semi standard non polar33892256
Cinncassiol D4 2-glucoside,4TMS,isomer #15CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3518.4Semi standard non polar33892256
Cinncassiol D4 2-glucoside,4TMS,isomer #16CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3500.3Semi standard non polar33892256
Cinncassiol D4 2-glucoside,4TMS,isomer #17CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CC53O)C2(O[Si](C)(C)C)C14C3509.7Semi standard non polar33892256
Cinncassiol D4 2-glucoside,4TMS,isomer #18CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3490.7Semi standard non polar33892256
Cinncassiol D4 2-glucoside,4TMS,isomer #19CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3493.5Semi standard non polar33892256
Cinncassiol D4 2-glucoside,4TMS,isomer #2CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)CC53O)C2(O[Si](C)(C)C)C14C3534.6Semi standard non polar33892256
Cinncassiol D4 2-glucoside,4TMS,isomer #20CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3490.0Semi standard non polar33892256
Cinncassiol D4 2-glucoside,4TMS,isomer #21CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)CC53O)C2(O)C14C3514.0Semi standard non polar33892256
Cinncassiol D4 2-glucoside,4TMS,isomer #22CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)CC53O)C2(O)C14C3511.7Semi standard non polar33892256
Cinncassiol D4 2-glucoside,4TMS,isomer #23CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)CC53O[Si](C)(C)C)C2(O)C14C3516.1Semi standard non polar33892256
Cinncassiol D4 2-glucoside,4TMS,isomer #24CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CC53O)C2(O)C14C3513.8Semi standard non polar33892256
Cinncassiol D4 2-glucoside,4TMS,isomer #25CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)CC53O[Si](C)(C)C)C2(O)C14C3503.2Semi standard non polar33892256
Cinncassiol D4 2-glucoside,4TMS,isomer #26CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O)C14C3490.1Semi standard non polar33892256
Cinncassiol D4 2-glucoside,4TMS,isomer #27CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CC53O)C2(O)C14C3488.1Semi standard non polar33892256
Cinncassiol D4 2-glucoside,4TMS,isomer #28CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)CC53O[Si](C)(C)C)C2(O)C14C3472.5Semi standard non polar33892256
Cinncassiol D4 2-glucoside,4TMS,isomer #29CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O)C14C3475.0Semi standard non polar33892256
Cinncassiol D4 2-glucoside,4TMS,isomer #3CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)CC53O)C2(O[Si](C)(C)C)C14C3521.0Semi standard non polar33892256
Cinncassiol D4 2-glucoside,4TMS,isomer #30CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O)C14C3469.4Semi standard non polar33892256
Cinncassiol D4 2-glucoside,4TMS,isomer #31CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)CC53O[Si](C)(C)C)C2(O)C14C3502.8Semi standard non polar33892256
Cinncassiol D4 2-glucoside,4TMS,isomer #32CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O)C14C3493.9Semi standard non polar33892256
Cinncassiol D4 2-glucoside,4TMS,isomer #33CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O)C14C3497.5Semi standard non polar33892256
Cinncassiol D4 2-glucoside,4TMS,isomer #34CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O)C14C3482.2Semi standard non polar33892256
Cinncassiol D4 2-glucoside,4TMS,isomer #35CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CC53O)C2(O)C14C3549.4Semi standard non polar33892256
Cinncassiol D4 2-glucoside,4TMS,isomer #4CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3560.9Semi standard non polar33892256
Cinncassiol D4 2-glucoside,4TMS,isomer #5CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)CC53O)C2(O[Si](C)(C)C)C14C3503.4Semi standard non polar33892256
Cinncassiol D4 2-glucoside,4TMS,isomer #6CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)CC53O)C2(O[Si](C)(C)C)C14C3505.9Semi standard non polar33892256
Cinncassiol D4 2-glucoside,4TMS,isomer #7CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3532.4Semi standard non polar33892256
Cinncassiol D4 2-glucoside,4TMS,isomer #8CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CC53O)C2(O[Si](C)(C)C)C14C3500.5Semi standard non polar33892256
Cinncassiol D4 2-glucoside,4TMS,isomer #9CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3520.4Semi standard non polar33892256
Cinncassiol D4 2-glucoside,5TMS,isomer #1CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)CC53O)C2(O[Si](C)(C)C)C14C3454.5Semi standard non polar33892256
Cinncassiol D4 2-glucoside,5TMS,isomer #10CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3428.7Semi standard non polar33892256
Cinncassiol D4 2-glucoside,5TMS,isomer #11CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CC53O)C2(O[Si](C)(C)C)C14C3471.8Semi standard non polar33892256
Cinncassiol D4 2-glucoside,5TMS,isomer #12CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3445.0Semi standard non polar33892256
Cinncassiol D4 2-glucoside,5TMS,isomer #13CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3443.4Semi standard non polar33892256
Cinncassiol D4 2-glucoside,5TMS,isomer #14CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3444.1Semi standard non polar33892256
Cinncassiol D4 2-glucoside,5TMS,isomer #15CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3424.5Semi standard non polar33892256
Cinncassiol D4 2-glucoside,5TMS,isomer #16CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CC53O)C2(O)C14C3448.4Semi standard non polar33892256
Cinncassiol D4 2-glucoside,5TMS,isomer #17CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)CC53O[Si](C)(C)C)C2(O)C14C3429.6Semi standard non polar33892256
Cinncassiol D4 2-glucoside,5TMS,isomer #18CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O)C14C3432.3Semi standard non polar33892256
Cinncassiol D4 2-glucoside,5TMS,isomer #19CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O)C14C3431.0Semi standard non polar33892256
Cinncassiol D4 2-glucoside,5TMS,isomer #2CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)CC53O)C2(O[Si](C)(C)C)C14C3460.7Semi standard non polar33892256
Cinncassiol D4 2-glucoside,5TMS,isomer #20CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O)C14C3400.3Semi standard non polar33892256
Cinncassiol D4 2-glucoside,5TMS,isomer #21CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O)C14C3447.5Semi standard non polar33892256
Cinncassiol D4 2-glucoside,5TMS,isomer #3CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3486.5Semi standard non polar33892256
Cinncassiol D4 2-glucoside,5TMS,isomer #4CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CC53O)C2(O[Si](C)(C)C)C14C3454.9Semi standard non polar33892256
Cinncassiol D4 2-glucoside,5TMS,isomer #5CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3463.5Semi standard non polar33892256
Cinncassiol D4 2-glucoside,5TMS,isomer #6CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3450.6Semi standard non polar33892256
Cinncassiol D4 2-glucoside,5TMS,isomer #7CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CC53O)C2(O[Si](C)(C)C)C14C3429.5Semi standard non polar33892256
Cinncassiol D4 2-glucoside,5TMS,isomer #8CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3435.9Semi standard non polar33892256
Cinncassiol D4 2-glucoside,5TMS,isomer #9CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)CC53O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3434.2Semi standard non polar33892256
Cinncassiol D4 2-glucoside,1TBDMS,isomer #1CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O)C(O)C6O)CC53O)C2(O[Si](C)(C)C(C)(C)C)C14C4142.3Semi standard non polar33892256
Cinncassiol D4 2-glucoside,1TBDMS,isomer #2CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O)C(O)C6O)CC53O)C2(O)C14C4122.4Semi standard non polar33892256
Cinncassiol D4 2-glucoside,1TBDMS,isomer #3CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O)C(O)C6O)CC53O[Si](C)(C)C(C)(C)C)C2(O)C14C4088.4Semi standard non polar33892256
Cinncassiol D4 2-glucoside,1TBDMS,isomer #4CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)CC53O)C2(O)C14C4072.1Semi standard non polar33892256
Cinncassiol D4 2-glucoside,1TBDMS,isomer #5CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)CC53O)C2(O)C14C4102.7Semi standard non polar33892256
Cinncassiol D4 2-glucoside,1TBDMS,isomer #6CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)CC53O)C2(O)C14C4073.0Semi standard non polar33892256
Cinncassiol D4 2-glucoside,1TBDMS,isomer #7CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)CC53O)C2(O)C14C4075.0Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TBDMS,isomer #1CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O)C(O)C6O)CC53O)C2(O[Si](C)(C)C(C)(C)C)C14C4230.1Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TBDMS,isomer #10CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)CC53O)C2(O)C14C4160.2Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TBDMS,isomer #11CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O)C(O)C6O)CC53O[Si](C)(C)C(C)(C)C)C2(O)C14C4183.7Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TBDMS,isomer #12CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)CC53O[Si](C)(C)C(C)(C)C)C2(O)C14C4156.8Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TBDMS,isomer #13CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)CC53O[Si](C)(C)C(C)(C)C)C2(O)C14C4170.8Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TBDMS,isomer #14CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)CC53O[Si](C)(C)C(C)(C)C)C2(O)C14C4165.1Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TBDMS,isomer #15CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)CC53O[Si](C)(C)C(C)(C)C)C2(O)C14C4134.5Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TBDMS,isomer #16CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)CC53O)C2(O)C14C4188.8Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TBDMS,isomer #17CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)CC53O)C2(O)C14C4192.8Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TBDMS,isomer #18CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)CC53O)C2(O)C14C4165.9Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TBDMS,isomer #19CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O)CC53O)C2(O)C14C4186.8Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TBDMS,isomer #2CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)CC53O)C2(O[Si](C)(C)C(C)(C)C)C14C4216.5Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TBDMS,isomer #20CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O[Si](C)(C)C(C)(C)C)CC53O)C2(O)C14C4177.0Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TBDMS,isomer #21CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)CC53O)C2(O)C14C4195.2Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TBDMS,isomer #3CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)CC53O)C2(O[Si](C)(C)C(C)(C)C)C14C4212.3Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TBDMS,isomer #4CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)CC53O)C2(O[Si](C)(C)C(C)(C)C)C14C4210.9Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TBDMS,isomer #5CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)CC53O)C2(O[Si](C)(C)C(C)(C)C)C14C4179.0Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TBDMS,isomer #6CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O)C(O)C6O)CC53O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C14C4206.3Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TBDMS,isomer #7CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)CC53O)C2(O)C14C4201.2Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TBDMS,isomer #8CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)CC53O)C2(O)C14C4198.9Semi standard non polar33892256
Cinncassiol D4 2-glucoside,2TBDMS,isomer #9CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)CC53O)C2(O)C14C4192.6Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TBDMS,isomer #1CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)CC53O)C2(O[Si](C)(C)C(C)(C)C)C14C4343.8Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TBDMS,isomer #10CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O)CC53O)C2(O[Si](C)(C)C(C)(C)C)C14C4301.9Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TBDMS,isomer #11CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O[Si](C)(C)C(C)(C)C)CC53O)C2(O[Si](C)(C)C(C)(C)C)C14C4287.5Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TBDMS,isomer #12CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)CC53O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C14C4303.2Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TBDMS,isomer #13CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)CC53O)C2(O[Si](C)(C)C(C)(C)C)C14C4303.9Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TBDMS,isomer #14CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)CC53O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C14C4297.1Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TBDMS,isomer #15CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)CC53O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C14C4265.4Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TBDMS,isomer #16CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)CC53O)C2(O)C14C4306.5Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TBDMS,isomer #17CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)CC53O)C2(O)C14C4316.5Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TBDMS,isomer #18CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)CC53O)C2(O)C14C4287.1Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TBDMS,isomer #19CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)CC53O[Si](C)(C)C(C)(C)C)C2(O)C14C4297.8Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TBDMS,isomer #2CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)CC53O)C2(O[Si](C)(C)C(C)(C)C)C14C4325.6Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TBDMS,isomer #20CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O)CC53O)C2(O)C14C4292.0Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TBDMS,isomer #21CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O[Si](C)(C)C(C)(C)C)CC53O)C2(O)C14C4278.9Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TBDMS,isomer #22CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)CC53O[Si](C)(C)C(C)(C)C)C2(O)C14C4282.5Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TBDMS,isomer #23CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)CC53O)C2(O)C14C4290.4Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TBDMS,isomer #24CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)CC53O[Si](C)(C)C(C)(C)C)C2(O)C14C4271.8Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TBDMS,isomer #25CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)CC53O[Si](C)(C)C(C)(C)C)C2(O)C14C4245.7Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TBDMS,isomer #26CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)CC53O[Si](C)(C)C(C)(C)C)C2(O)C14C4268.0Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TBDMS,isomer #27CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)CC53O[Si](C)(C)C(C)(C)C)C2(O)C14C4291.4Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TBDMS,isomer #28CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)CC53O[Si](C)(C)C(C)(C)C)C2(O)C14C4245.8Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TBDMS,isomer #29CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O)CC53O[Si](C)(C)C(C)(C)C)C2(O)C14C4263.2Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TBDMS,isomer #3CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)CC53O)C2(O[Si](C)(C)C(C)(C)C)C14C4318.9Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TBDMS,isomer #30CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O[Si](C)(C)C(C)(C)C)CC53O[Si](C)(C)C(C)(C)C)C2(O)C14C4247.4Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TBDMS,isomer #31CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)CC53O[Si](C)(C)C(C)(C)C)C2(O)C14C4264.5Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TBDMS,isomer #32CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O)CC53O)C2(O)C14C4312.8Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TBDMS,isomer #33CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C6O[Si](C)(C)C(C)(C)C)CC53O)C2(O)C14C4301.2Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TBDMS,isomer #34CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)CC53O)C2(O)C14C4312.6Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TBDMS,isomer #35CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)CC53O)C2(O)C14C4290.6Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TBDMS,isomer #4CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)CC53O)C2(O[Si](C)(C)C(C)(C)C)C14C4292.3Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TBDMS,isomer #5CC(C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C(C)C(OC6OC(CO)C(O)C(O)C6O)CC53O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C14C4341.3Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TBDMS,isomer #6CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)CC53O)C2(O[Si](C)(C)C(C)(C)C)C14C4315.4Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TBDMS,isomer #7CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)CC53O)C2(O[Si](C)(C)C(C)(C)C)C14C4330.4Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TBDMS,isomer #8CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)CC53O)C2(O[Si](C)(C)C(C)(C)C)C14C4296.9Semi standard non polar33892256
Cinncassiol D4 2-glucoside,3TBDMS,isomer #9CC(C)C1CC2C3(C)CC4(O)OC(C5C(C)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)CC53O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C14C4315.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cinncassiol D4 2-glucoside GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4j-9231500000-5bb356c65fc7dc9170bc2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cinncassiol D4 2-glucoside GC-MS (2 TMS) - 70eV, Positivesplash10-0006-9320117000-7e595ebe0d2a1ef14a082017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cinncassiol D4 2-glucoside GC-MS (TBDMS_2_21) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cinncassiol D4 2-glucoside GC-MS (TBDMS_3_13) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cinncassiol D4 2-glucoside GC-MS (TBDMS_3_23) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cinncassiol D4 2-glucoside GC-MS (TBDMS_3_31) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cinncassiol D4 2-glucoside GC-MS (TBDMS_3_34) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cinncassiol D4 2-glucoside GC-MS (TBDMS_3_35) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cinncassiol D4 2-glucoside GC-MS ("Cinncassiol D4 2-glucoside,2TBDMS,#21" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinncassiol D4 2-glucoside 10V, Positive-QTOFsplash10-0frj-0009520000-1b3bdea1617c8d2c7a902016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinncassiol D4 2-glucoside 20V, Positive-QTOFsplash10-0f79-0009000000-ddaf4449376df1dca9842016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinncassiol D4 2-glucoside 40V, Positive-QTOFsplash10-000i-4129000000-581ff4a37104e4f76a782016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinncassiol D4 2-glucoside 10V, Negative-QTOFsplash10-03e9-1209370000-185cbfb66542b6741ef72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinncassiol D4 2-glucoside 20V, Negative-QTOFsplash10-0f89-1109100000-98aa1fa8c68b20031ca42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinncassiol D4 2-glucoside 40V, Negative-QTOFsplash10-0f8l-4049000000-093617ff985d3e7bc7332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinncassiol D4 2-glucoside 10V, Negative-QTOFsplash10-03di-0000090000-3bf57ee1ee956fe2cc112021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinncassiol D4 2-glucoside 20V, Negative-QTOFsplash10-0ik9-3007290000-2b3b30eca41a8a685a302021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinncassiol D4 2-glucoside 40V, Negative-QTOFsplash10-0k96-9012000000-fb743b16cb8d5f1492762021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinncassiol D4 2-glucoside 10V, Positive-QTOFsplash10-014i-0105390000-ac21cacf758c9ac554742021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinncassiol D4 2-glucoside 20V, Positive-QTOFsplash10-014r-1109030000-4e0fec541253a1870bb02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinncassiol D4 2-glucoside 40V, Positive-QTOFsplash10-05mp-9202120000-81065e262c36233081f42021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013689
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751659
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.