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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:02:15 UTC

Update Date

2022-03-07 02:55:05 UTC

HMDB ID

HMDB0036857

Secondary Accession Numbers

HMDB36857

Metabolite Identification

Common Name

Cinncassiol E

Description

Cinncassiol E belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Cinncassiol E is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 09111222022D          

 28 33  0  0  0  0            999 V2000
   -1.1709    0.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700    0.1571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757   -0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253    0.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912    0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    0.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912    0.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740    0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8350    0.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8350    1.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310    1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5416    1.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969    1.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -1.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -1.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740   -0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399   -1.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0447   -1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368    1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1222    0.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270   -0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921   -1.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115   -1.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912   -0.8213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164   -0.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806   -0.5766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505    1.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  1 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 26  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0036857
     RDKit          3D
Cinncassiol E
 58 63  0  0  0  0  0  0  0  0999 V2000
   -3.7971   -1.6595   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4603   -0.3481    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6313   -0.4709    1.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610    0.2348   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9229    0.5284   -1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792    0.5640   -1.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    0.6912   -2.7788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -0.7593   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308   -1.9588   -1.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -0.5245    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418    0.4652    1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    0.3506    2.6473 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785    0.6655    1.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866    1.2973    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716    2.4623    0.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556    0.2836   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951    0.5901   -1.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4244   -0.1970    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905   -0.0135    1.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837   -1.6634   -0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525   -1.9128   -1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951   -0.9880   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -1.4150    0.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.6342   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779    2.8742   -1.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022    1.7728    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688    2.9620    1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1090    1.5188    0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -2.4425   -0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1220   -1.4982   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7280   -2.0377    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516    0.3831   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5509    0.5246    2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290   -1.2540    2.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073   -0.7772    1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369   -0.1438   -2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240    1.5624   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959    1.1370   -3.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858   -1.9708   -2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235   -2.8209   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3012   -2.2180   -2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921   -1.4968    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259    0.1047    3.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103    2.6228    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680    1.2961   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2948    0.2882   -0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197    1.0582    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9477   -0.3272    2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273   -0.5997    1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329   -2.2753    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3448   -1.8932   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489   -1.6161   -2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8591   -2.9713   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   -2.2898    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079    2.7558   -2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0540    2.7022    2.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327    3.4465    1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659    3.7667    0.9367 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
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 14 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 10  4  1  0
 26 11  1  0
 28  4  1  0
 24  6  1  0
 22  8  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  5 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 23 54  1  0
 25 55  1  0
 27 56  1  0
 27 57  1  0
 27 58  1  0
M  END


  Mrv0541 09111222022D          

 28 33  0  0  0  0            999 V2000
   -1.1709    0.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700    0.1571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757   -0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253    0.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912    0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    0.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912    0.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740    0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8350    0.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8350    1.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310    1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5416    1.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969    1.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -1.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -1.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740   -0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399   -1.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0447   -1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368    1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1222    0.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270   -0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921   -1.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115   -1.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912   -0.8213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164   -0.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806   -0.5766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505    1.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  1 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 26  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036857

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C12CC3(O)C4(C)C1C1(O)OC(O)(C5(O)C(C)CCC45O)C3(O)C1(C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O8/c1-9(2)14-8-16(22)12(4)11(14)18(24)13(5,27-14)19(16,25)20(26,28-18)17(23)10(3)6-7-15(12,17)21/h9-11,21-26H,6-8H2,1-5H3

> <INCHI_KEY>
KFWCNRCQYZWAFT-UHFFFAOYSA-N

> <FORMULA>
C20H30O8

> <MOLECULAR_WEIGHT>
398.4474

> <EXACT_MASS>
398.194067936

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
39.678412603797966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,7,15-trimethyl-13-(propan-2-yl)-14,16-dioxahexacyclo[7.6.1.0²,¹³.0³,¹¹.0⁴,⁸.0¹⁰,¹⁵]hexadecane-1,4,8,9,10,11-hexol

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-0.5279166703333344

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.622073690856203

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.593406647599789

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6404309880927066

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
92.6503

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-isopropyl-3,7,15-trimethyl-14,16-dioxahexacyclo[7.6.1.0²,¹³.0³,¹¹.0⁴,⁸.0¹⁰,¹⁵]hexadecane-1,4,8,9,10,11-hexol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036857
     RDKit          3D
Cinncassiol E
 58 63  0  0  0  0  0  0  0  0999 V2000
   -3.7971   -1.6595   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4603   -0.3481    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6313   -0.4709    1.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610    0.2348   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9229    0.5284   -1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792    0.5640   -1.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    0.6912   -2.7788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -0.7593   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308   -1.9588   -1.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -0.5245    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418    0.4652    1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    0.3506    2.6473 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785    0.6655    1.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866    1.2973    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716    2.4623    0.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556    0.2836   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951    0.5901   -1.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4244   -0.1970    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905   -0.0135    1.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837   -1.6634   -0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525   -1.9128   -1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951   -0.9880   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -1.4150    0.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.6342   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779    2.8742   -1.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022    1.7728    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688    2.9620    1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1090    1.5188    0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -2.4425   -0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1220   -1.4982   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7280   -2.0377    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516    0.3831   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5509    0.5246    2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290   -1.2540    2.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073   -0.7772    1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369   -0.1438   -2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240    1.5624   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959    1.1370   -3.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858   -1.9708   -2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235   -2.8209   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3012   -2.2180   -2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921   -1.4968    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259    0.1047    3.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103    2.6228    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680    1.2961   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2948    0.2882   -0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197    1.0582    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9477   -0.3272    2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273   -0.5997    1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329   -2.2753    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3448   -1.8932   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489   -1.6161   -2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8591   -2.9713   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   -2.2898    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079    2.7558   -2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0540    2.7022    2.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327    3.4465    1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659    3.7667    0.9367 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
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 14 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 10  4  1  0
 26 11  1  0
 28  4  1  0
 24  6  1  0
 22  8  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  5 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 23 54  1  0
 25 55  1  0
 27 56  1  0
 27 57  1  0
 27 58  1  0
M  END

HEADER    PROTEIN                                 11-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-12         0                                  
HETATM    1  C   UNK     0      -2.186   1.076   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.491   0.293   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.381  -1.141   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.034   0.228   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.664   1.141   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.881   0.228   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.664   0.489   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.991   1.598   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.425   1.794   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.425   3.295   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.925   3.360   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.011   2.055   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.554   3.556   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.881  -3.295   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.685  -1.729   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.990  -2.577   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.991  -1.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.621  -2.055   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.817  -3.556   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.815   2.381   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.228   0.946   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.424  -0.750   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.359  -2.055   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.141  -3.425   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.664  -1.533   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.337  -0.097   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.577  -1.076   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.708   2.251   0.000  0.00  0.00           O+0
CONECT    1    2    9   12   26                                             
CONECT    2    1                                                            
CONECT    3    4   16   18   22                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   21   28                                             
CONECT    6    5    7   15   26                                             
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    1    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    1   11   13   21                                             
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15    6   14   16   23                                             
CONECT   16    3   15                                                       
CONECT   17   18                                                            
CONECT   18    3   17   19                                                  
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21    5   12   20   22                                             
CONECT   22    3   21   23                                                  
CONECT   23   15   22   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26    1    6   25   27                                             
CONECT   27   26                                                            
CONECT   28    5                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   66    0
END

COMPND    HMDB0036857
HETATM    1  C1  UNL     1      -3.797  -1.659  -0.337  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.460  -0.348   0.291  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.631  -0.471   1.777  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.161   0.235  -0.053  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.923   0.528  -1.489  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.379   0.564  -1.477  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.043   0.691  -2.779  1.00  0.00           O  
HETATM    8  C7  UNL     1      -0.095  -0.759  -0.821  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.531  -1.959  -1.573  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.949  -0.525   0.442  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.342   0.465   1.375  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.836   0.351   2.647  1.00  0.00           O  
HETATM   13  O3  UNL     1       0.978   0.666   1.395  1.00  0.00           O  
HETATM   14  C11 UNL     1       1.387   1.297   0.195  1.00  0.00           C  
HETATM   15  O4  UNL     1       2.072   2.462   0.446  1.00  0.00           O  
HETATM   16  C12 UNL     1       2.156   0.284  -0.546  1.00  0.00           C  
HETATM   17  O5  UNL     1       2.395   0.590  -1.889  1.00  0.00           O  
HETATM   18  C13 UNL     1       3.424  -0.197   0.003  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.690  -0.013   1.442  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.484  -1.663  -0.450  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.153  -1.913  -1.191  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.295  -0.988  -0.419  1.00  0.00           C  
HETATM   23  O6  UNL     1       1.319  -1.415   0.905  1.00  0.00           O  
HETATM   24  C18 UNL     1       0.087   1.634  -0.549  1.00  0.00           C  
HETATM   25  O7  UNL     1       0.178   2.874  -1.170  1.00  0.00           O  
HETATM   26  C19 UNL     1      -0.802   1.773   0.693  1.00  0.00           C  
HETATM   27  C20 UNL     1      -0.469   2.962   1.501  1.00  0.00           C  
HETATM   28  O8  UNL     1      -2.109   1.519   0.545  1.00  0.00           O  
HETATM   29  H1  UNL     1      -3.049  -2.442  -0.219  1.00  0.00           H  
HETATM   30  H2  UNL     1      -4.122  -1.498  -1.396  1.00  0.00           H  
HETATM   31  H3  UNL     1      -4.728  -2.038   0.179  1.00  0.00           H  
HETATM   32  H4  UNL     1      -4.252   0.383  -0.051  1.00  0.00           H  
HETATM   33  H5  UNL     1      -3.551   0.525   2.258  1.00  0.00           H  
HETATM   34  H6  UNL     1      -3.029  -1.254   2.237  1.00  0.00           H  
HETATM   35  H7  UNL     1      -4.707  -0.777   1.942  1.00  0.00           H  
HETATM   36  H8  UNL     1      -2.337  -0.144  -2.219  1.00  0.00           H  
HETATM   37  H9  UNL     1      -2.224   1.562  -1.807  1.00  0.00           H  
HETATM   38  H10 UNL     1      -0.696   1.137  -3.367  1.00  0.00           H  
HETATM   39  H11 UNL     1      -1.486  -1.971  -2.057  1.00  0.00           H  
HETATM   40  H12 UNL     1      -0.524  -2.821  -0.843  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.301  -2.218  -2.288  1.00  0.00           H  
HETATM   42  H14 UNL     1      -1.192  -1.497   0.879  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.126   0.105   3.287  1.00  0.00           H  
HETATM   44  H16 UNL     1       2.210   2.623   1.396  1.00  0.00           H  
HETATM   45  H17 UNL     1       3.068   1.296  -1.899  1.00  0.00           H  
HETATM   46  H18 UNL     1       4.295   0.288  -0.538  1.00  0.00           H  
HETATM   47  H19 UNL     1       4.020   1.058   1.590  1.00  0.00           H  
HETATM   48  H20 UNL     1       2.948  -0.327   2.159  1.00  0.00           H  
HETATM   49  H21 UNL     1       4.627  -0.600   1.685  1.00  0.00           H  
HETATM   50  H22 UNL     1       3.433  -2.275   0.482  1.00  0.00           H  
HETATM   51  H23 UNL     1       4.345  -1.893  -1.070  1.00  0.00           H  
HETATM   52  H24 UNL     1       2.349  -1.616  -2.237  1.00  0.00           H  
HETATM   53  H25 UNL     1       1.859  -2.971  -1.109  1.00  0.00           H  
HETATM   54  H26 UNL     1       0.899  -2.290   0.977  1.00  0.00           H  
HETATM   55  H27 UNL     1      -0.108   2.756  -2.098  1.00  0.00           H  
HETATM   56  H28 UNL     1       0.054   2.702   2.447  1.00  0.00           H  
HETATM   57  H29 UNL     1      -1.433   3.447   1.830  1.00  0.00           H  
HETATM   58  H30 UNL     1       0.066   3.767   0.937  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4   32
CONECT    3   33   34   35
CONECT    4    5   10   28
CONECT    5    6   36   37
CONECT    6    7    8   24
CONECT    7   38
CONECT    8    9   10   22
CONECT    9   39   40   41
CONECT   10   11   42
CONECT   11   12   13   26
CONECT   12   43
CONECT   13   14
CONECT   14   15   16   24
CONECT   15   44
CONECT   16   17   18   22
CONECT   17   45
CONECT   18   19   20   46
CONECT   19   47   48   49
CONECT   20   21   50   51
CONECT   21   22   52   53
CONECT   22   23
CONECT   23   54
CONECT   24   25   26
CONECT   25   55
CONECT   26   27   28
CONECT   27   56   57   58
END

HMDB0036857
     RDKit          3D
Cinncassiol E
 58 63  0  0  0  0  0  0  0  0999 V2000
   -3.7971   -1.6595   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4603   -0.3481    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6313   -0.4709    1.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610    0.2348   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9229    0.5284   -1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792    0.5640   -1.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    0.6912   -2.7788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -0.7593   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308   -1.9588   -1.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -0.5245    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418    0.4652    1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    0.3506    2.6473 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785    0.6655    1.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866    1.2973    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716    2.4623    0.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556    0.2836   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951    0.5901   -1.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4244   -0.1970    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905   -0.0135    1.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837   -1.6634   -0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525   -1.9128   -1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951   -0.9880   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -1.4150    0.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.6342   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779    2.8742   -1.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022    1.7728    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688    2.9620    1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1090    1.5188    0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -2.4425   -0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1220   -1.4982   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7280   -2.0377    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516    0.3831   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5509    0.5246    2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290   -1.2540    2.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073   -0.7772    1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369   -0.1438   -2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240    1.5624   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959    1.1370   -3.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858   -1.9708   -2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235   -2.8209   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3012   -2.2180   -2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921   -1.4968    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259    0.1047    3.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103    2.6228    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680    1.2961   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2948    0.2882   -0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197    1.0582    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9477   -0.3272    2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273   -0.5997    1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329   -2.2753    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3448   -1.8932   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489   -1.6161   -2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8591   -2.9713   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   -2.2898    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079    2.7558   -2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0540    2.7022    2.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327    3.4465    1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659    3.7667    0.9367 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
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 14 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 10  4  1  0
 26 11  1  0
 28  4  1  0
 24  6  1  0
 22  8  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  5 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 23 54  1  0
 25 55  1  0
 27 56  1  0
 27 57  1  0
 27 58  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₈

Average Molecular Weight

398.4474

Monoisotopic Molecular Weight

398.194067936

IUPAC Name

3,7,15-trimethyl-13-(propan-2-yl)-14,16-dioxahexacyclo[7.6.1.0²,¹³.0³,¹¹.0⁴,⁸.0¹⁰,¹⁵]hexadecane-1,4,8,9,10,11-hexol

Traditional Name

13-isopropyl-3,7,15-trimethyl-14,16-dioxahexacyclo[7.6.1.0²,¹³.0³,¹¹.0⁴,⁸.0¹⁰,¹⁵]hexadecane-1,4,8,9,10,11-hexol

CAS Registry Number

98751-76-9

SMILES

CC(C)C12CC3(O)C4(C)C1C1(O)OC(O)(C5(O)C(C)CCC45O)C3(O)C1(C)O2

InChI Identifier

InChI=1S/C20H30O8/c1-9(2)14-8-16(22)12(4)11(14)18(24)13(5,27-14)19(16,25)20(26,28-18)17(23)10(3)6-7-15(12,17)21/h9-11,21-26H,6-8H2,1-5H3

InChI Key

KFWCNRCQYZWAFT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Furopyran
Furofuran
Oxepane
Monosaccharide
Oxane
Pyran
Cyclic alcohol
Furan
Tetrahydrofuran
Tertiary alcohol
Hemiacetal
Oxacycle
Ether
Organoheterocyclic compound
Polyol
Dialkyl ether
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	195 - 198 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	47.5 g/L	ALOGPS
logP	-0.23	ALOGPS
logP	-0.53	ChemAxon
logS	-0.92	ALOGPS
pKa (Strongest Acidic)	9.59	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	92.65 m³·mol⁻¹	ChemAxon
Polarizability	39.68 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	185.869	31661259
DarkChem	[M-H]-	179.121	31661259
DeepCCS	[M-2H]-	227.434	30932474
DeepCCS	[M+Na]+	202.545	30932474
AllCCS	[M+H]+	189.0	32859911
AllCCS	[M+H-H2O]+	186.6	32859911
AllCCS	[M+NH4]+	191.1	32859911
AllCCS	[M+Na]+	191.7	32859911
AllCCS	[M-H]-	200.0	32859911
AllCCS	[M+Na-2H]-	200.0	32859911
AllCCS	[M+HCOO]-	200.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cinncassiol E	CC(C)C12CC3(O)C4(C)C1C1(O)OC(O)(C5(O)C(C)CCC45O)C3(O)C1(C)O2	4483.9	Standard polar	33892256
Cinncassiol E	CC(C)C12CC3(O)C4(C)C1C1(O)OC(O)(C5(O)C(C)CCC45O)C3(O)C1(C)O2	2633.1	Standard non polar	33892256
Cinncassiol E	CC(C)C12CC3(O)C4(C)C1C1(O)OC(O)(C5(O)C(C)CCC45O)C3(O)C1(C)O2	2974.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cinncassiol E,1TMS,isomer #1	CC(C)C12CC3(O[Si](C)(C)C)C4(C)C1C1(O)OC(O)(C5(O)C(C)CCC45O)C3(O)C1(C)O2	2869.9	Semi standard non polar	33892256
Cinncassiol E,1TMS,isomer #2	CC(C)C12CC3(O)C4(C)C1C1(O[Si](C)(C)C)OC(O)(C5(O)C(C)CCC45O)C3(O)C1(C)O2	2896.4	Semi standard non polar	33892256
Cinncassiol E,1TMS,isomer #3	CC(C)C12CC3(O)C4(C)C1C1(O)OC(O[Si](C)(C)C)(C5(O)C(C)CCC45O)C3(O)C1(C)O2	2868.0	Semi standard non polar	33892256
Cinncassiol E,1TMS,isomer #4	CC(C)C12CC3(O)C4(C)C1C1(O)OC(O)(C5(O[Si](C)(C)C)C(C)CCC45O)C3(O)C1(C)O2	2859.8	Semi standard non polar	33892256
Cinncassiol E,1TMS,isomer #5	CC(C)C12CC3(O)C4(C)C1C1(O)OC(O)(C5(O)C(C)CCC45O[Si](C)(C)C)C3(O)C1(C)O2	2854.9	Semi standard non polar	33892256
Cinncassiol E,1TMS,isomer #6	CC(C)C12CC3(O)C4(C)C1C1(O)OC(O)(C5(O)C(C)CCC45O)C3(O[Si](C)(C)C)C1(C)O2	2864.4	Semi standard non polar	33892256
Cinncassiol E,2TMS,isomer #1	CC(C)C12CC3(O[Si](C)(C)C)C4(C)C1C1(O[Si](C)(C)C)OC(O)(C5(O)C(C)CCC45O)C3(O)C1(C)O2	2879.1	Semi standard non polar	33892256
Cinncassiol E,2TMS,isomer #10	CC(C)C12CC3(O)C4(C)C1C1(O)OC(O[Si](C)(C)C)(C5(O[Si](C)(C)C)C(C)CCC45O)C3(O)C1(C)O2	2854.1	Semi standard non polar	33892256
Cinncassiol E,2TMS,isomer #11	CC(C)C12CC3(O)C4(C)C1C1(O)OC(O[Si](C)(C)C)(C5(O)C(C)CCC45O[Si](C)(C)C)C3(O)C1(C)O2	2843.7	Semi standard non polar	33892256
Cinncassiol E,2TMS,isomer #12	CC(C)C12CC3(O)C4(C)C1C1(O)OC(O[Si](C)(C)C)(C5(O)C(C)CCC45O)C3(O[Si](C)(C)C)C1(C)O2	2861.3	Semi standard non polar	33892256
Cinncassiol E,2TMS,isomer #13	CC(C)C12CC3(O)C4(C)C1C1(O)OC(O)(C5(O[Si](C)(C)C)C(C)CCC45O[Si](C)(C)C)C3(O)C1(C)O2	2855.6	Semi standard non polar	33892256
Cinncassiol E,2TMS,isomer #14	CC(C)C12CC3(O)C4(C)C1C1(O)OC(O)(C5(O[Si](C)(C)C)C(C)CCC45O)C3(O[Si](C)(C)C)C1(C)O2	2853.8	Semi standard non polar	33892256
Cinncassiol E,2TMS,isomer #15	CC(C)C12CC3(O)C4(C)C1C1(O)OC(O)(C5(O)C(C)CCC45O[Si](C)(C)C)C3(O[Si](C)(C)C)C1(C)O2	2848.9	Semi standard non polar	33892256
Cinncassiol E,2TMS,isomer #2	CC(C)C12CC3(O[Si](C)(C)C)C4(C)C1C1(O)OC(O[Si](C)(C)C)(C5(O)C(C)CCC45O)C3(O)C1(C)O2	2846.0	Semi standard non polar	33892256
Cinncassiol E,2TMS,isomer #3	CC(C)C12CC3(O[Si](C)(C)C)C4(C)C1C1(O)OC(O)(C5(O[Si](C)(C)C)C(C)CCC45O)C3(O)C1(C)O2	2852.0	Semi standard non polar	33892256
Cinncassiol E,2TMS,isomer #4	CC(C)C12CC3(O[Si](C)(C)C)C4(C)C1C1(O)OC(O)(C5(O)C(C)CCC45O[Si](C)(C)C)C3(O)C1(C)O2	2842.3	Semi standard non polar	33892256
Cinncassiol E,2TMS,isomer #5	CC(C)C12CC3(O[Si](C)(C)C)C4(C)C1C1(O)OC(O)(C5(O)C(C)CCC45O)C3(O[Si](C)(C)C)C1(C)O2	2863.0	Semi standard non polar	33892256
Cinncassiol E,2TMS,isomer #6	CC(C)C12CC3(O)C4(C)C1C1(O[Si](C)(C)C)OC(O[Si](C)(C)C)(C5(O)C(C)CCC45O)C3(O)C1(C)O2	2864.0	Semi standard non polar	33892256
Cinncassiol E,2TMS,isomer #7	CC(C)C12CC3(O)C4(C)C1C1(O[Si](C)(C)C)OC(O)(C5(O[Si](C)(C)C)C(C)CCC45O)C3(O)C1(C)O2	2872.5	Semi standard non polar	33892256
Cinncassiol E,2TMS,isomer #8	CC(C)C12CC3(O)C4(C)C1C1(O[Si](C)(C)C)OC(O)(C5(O)C(C)CCC45O[Si](C)(C)C)C3(O)C1(C)O2	2863.2	Semi standard non polar	33892256
Cinncassiol E,2TMS,isomer #9	CC(C)C12CC3(O)C4(C)C1C1(O[Si](C)(C)C)OC(O)(C5(O)C(C)CCC45O)C3(O[Si](C)(C)C)C1(C)O2	2877.3	Semi standard non polar	33892256
Cinncassiol E,3TMS,isomer #1	CC(C)C12CC3(O[Si](C)(C)C)C4(C)C1C1(O[Si](C)(C)C)OC(O[Si](C)(C)C)(C5(O)C(C)CCC45O)C3(O)C1(C)O2	2856.7	Semi standard non polar	33892256
Cinncassiol E,3TMS,isomer #10	CC(C)C12CC3(O[Si](C)(C)C)C4(C)C1C1(O)OC(O)(C5(O)C(C)CCC45O[Si](C)(C)C)C3(O[Si](C)(C)C)C1(C)O2	2853.1	Semi standard non polar	33892256
Cinncassiol E,3TMS,isomer #11	CC(C)C12CC3(O)C4(C)C1C1(O[Si](C)(C)C)OC(O[Si](C)(C)C)(C5(O[Si](C)(C)C)C(C)CCC45O)C3(O)C1(C)O2	2862.5	Semi standard non polar	33892256
Cinncassiol E,3TMS,isomer #12	CC(C)C12CC3(O)C4(C)C1C1(O[Si](C)(C)C)OC(O[Si](C)(C)C)(C5(O)C(C)CCC45O[Si](C)(C)C)C3(O)C1(C)O2	2847.3	Semi standard non polar	33892256
Cinncassiol E,3TMS,isomer #13	CC(C)C12CC3(O)C4(C)C1C1(O[Si](C)(C)C)OC(O[Si](C)(C)C)(C5(O)C(C)CCC45O)C3(O[Si](C)(C)C)C1(C)O2	2866.0	Semi standard non polar	33892256
Cinncassiol E,3TMS,isomer #14	CC(C)C12CC3(O)C4(C)C1C1(O[Si](C)(C)C)OC(O)(C5(O[Si](C)(C)C)C(C)CCC45O[Si](C)(C)C)C3(O)C1(C)O2	2873.8	Semi standard non polar	33892256
Cinncassiol E,3TMS,isomer #15	CC(C)C12CC3(O)C4(C)C1C1(O[Si](C)(C)C)OC(O)(C5(O[Si](C)(C)C)C(C)CCC45O)C3(O[Si](C)(C)C)C1(C)O2	2872.0	Semi standard non polar	33892256
Cinncassiol E,3TMS,isomer #16	CC(C)C12CC3(O)C4(C)C1C1(O[Si](C)(C)C)OC(O)(C5(O)C(C)CCC45O[Si](C)(C)C)C3(O[Si](C)(C)C)C1(C)O2	2859.3	Semi standard non polar	33892256
Cinncassiol E,3TMS,isomer #17	CC(C)C12CC3(O)C4(C)C1C1(O)OC(O[Si](C)(C)C)(C5(O[Si](C)(C)C)C(C)CCC45O[Si](C)(C)C)C3(O)C1(C)O2	2865.2	Semi standard non polar	33892256
Cinncassiol E,3TMS,isomer #18	CC(C)C12CC3(O)C4(C)C1C1(O)OC(O[Si](C)(C)C)(C5(O[Si](C)(C)C)C(C)CCC45O)C3(O[Si](C)(C)C)C1(C)O2	2864.5	Semi standard non polar	33892256
Cinncassiol E,3TMS,isomer #19	CC(C)C12CC3(O)C4(C)C1C1(O)OC(O[Si](C)(C)C)(C5(O)C(C)CCC45O[Si](C)(C)C)C3(O[Si](C)(C)C)C1(C)O2	2846.8	Semi standard non polar	33892256
Cinncassiol E,3TMS,isomer #2	CC(C)C12CC3(O[Si](C)(C)C)C4(C)C1C1(O[Si](C)(C)C)OC(O)(C5(O[Si](C)(C)C)C(C)CCC45O)C3(O)C1(C)O2	2865.8	Semi standard non polar	33892256
Cinncassiol E,3TMS,isomer #20	CC(C)C12CC3(O)C4(C)C1C1(O)OC(O)(C5(O[Si](C)(C)C)C(C)CCC45O[Si](C)(C)C)C3(O[Si](C)(C)C)C1(C)O2	2869.7	Semi standard non polar	33892256
Cinncassiol E,3TMS,isomer #3	CC(C)C12CC3(O[Si](C)(C)C)C4(C)C1C1(O[Si](C)(C)C)OC(O)(C5(O)C(C)CCC45O[Si](C)(C)C)C3(O)C1(C)O2	2852.8	Semi standard non polar	33892256
Cinncassiol E,3TMS,isomer #4	CC(C)C12CC3(O[Si](C)(C)C)C4(C)C1C1(O[Si](C)(C)C)OC(O)(C5(O)C(C)CCC45O)C3(O[Si](C)(C)C)C1(C)O2	2877.2	Semi standard non polar	33892256
Cinncassiol E,3TMS,isomer #5	CC(C)C12CC3(O[Si](C)(C)C)C4(C)C1C1(O)OC(O[Si](C)(C)C)(C5(O[Si](C)(C)C)C(C)CCC45O)C3(O)C1(C)O2	2853.4	Semi standard non polar	33892256
Cinncassiol E,3TMS,isomer #6	CC(C)C12CC3(O[Si](C)(C)C)C4(C)C1C1(O)OC(O[Si](C)(C)C)(C5(O)C(C)CCC45O[Si](C)(C)C)C3(O)C1(C)O2	2839.0	Semi standard non polar	33892256
Cinncassiol E,3TMS,isomer #7	CC(C)C12CC3(O[Si](C)(C)C)C4(C)C1C1(O)OC(O[Si](C)(C)C)(C5(O)C(C)CCC45O)C3(O[Si](C)(C)C)C1(C)O2	2857.5	Semi standard non polar	33892256
Cinncassiol E,3TMS,isomer #8	CC(C)C12CC3(O[Si](C)(C)C)C4(C)C1C1(O)OC(O)(C5(O[Si](C)(C)C)C(C)CCC45O[Si](C)(C)C)C3(O)C1(C)O2	2864.1	Semi standard non polar	33892256
Cinncassiol E,3TMS,isomer #9	CC(C)C12CC3(O[Si](C)(C)C)C4(C)C1C1(O)OC(O)(C5(O[Si](C)(C)C)C(C)CCC45O)C3(O[Si](C)(C)C)C1(C)O2	2863.9	Semi standard non polar	33892256
Cinncassiol E,4TMS,isomer #1	CC(C)C12CC3(O[Si](C)(C)C)C4(C)C1C1(O[Si](C)(C)C)OC(O[Si](C)(C)C)(C5(O[Si](C)(C)C)C(C)CCC45O)C3(O)C1(C)O2	2864.4	Semi standard non polar	33892256
Cinncassiol E,4TMS,isomer #10	CC(C)C12CC3(O[Si](C)(C)C)C4(C)C1C1(O)OC(O)(C5(O[Si](C)(C)C)C(C)CCC45O[Si](C)(C)C)C3(O[Si](C)(C)C)C1(C)O2	2884.7	Semi standard non polar	33892256
Cinncassiol E,4TMS,isomer #11	CC(C)C12CC3(O)C4(C)C1C1(O[Si](C)(C)C)OC(O[Si](C)(C)C)(C5(O[Si](C)(C)C)C(C)CCC45O[Si](C)(C)C)C3(O)C1(C)O2	2871.5	Semi standard non polar	33892256
Cinncassiol E,4TMS,isomer #12	CC(C)C12CC3(O)C4(C)C1C1(O[Si](C)(C)C)OC(O[Si](C)(C)C)(C5(O[Si](C)(C)C)C(C)CCC45O)C3(O[Si](C)(C)C)C1(C)O2	2880.5	Semi standard non polar	33892256
Cinncassiol E,4TMS,isomer #13	CC(C)C12CC3(O)C4(C)C1C1(O[Si](C)(C)C)OC(O[Si](C)(C)C)(C5(O)C(C)CCC45O[Si](C)(C)C)C3(O[Si](C)(C)C)C1(C)O2	2857.2	Semi standard non polar	33892256
Cinncassiol E,4TMS,isomer #14	CC(C)C12CC3(O)C4(C)C1C1(O[Si](C)(C)C)OC(O)(C5(O[Si](C)(C)C)C(C)CCC45O[Si](C)(C)C)C3(O[Si](C)(C)C)C1(C)O2	2885.3	Semi standard non polar	33892256
Cinncassiol E,4TMS,isomer #15	CC(C)C12CC3(O)C4(C)C1C1(O)OC(O[Si](C)(C)C)(C5(O[Si](C)(C)C)C(C)CCC45O[Si](C)(C)C)C3(O[Si](C)(C)C)C1(C)O2	2879.8	Semi standard non polar	33892256
Cinncassiol E,4TMS,isomer #2	CC(C)C12CC3(O[Si](C)(C)C)C4(C)C1C1(O[Si](C)(C)C)OC(O[Si](C)(C)C)(C5(O)C(C)CCC45O[Si](C)(C)C)C3(O)C1(C)O2	2845.7	Semi standard non polar	33892256
Cinncassiol E,4TMS,isomer #3	CC(C)C12CC3(O[Si](C)(C)C)C4(C)C1C1(O[Si](C)(C)C)OC(O[Si](C)(C)C)(C5(O)C(C)CCC45O)C3(O[Si](C)(C)C)C1(C)O2	2861.8	Semi standard non polar	33892256
Cinncassiol E,4TMS,isomer #4	CC(C)C12CC3(O[Si](C)(C)C)C4(C)C1C1(O[Si](C)(C)C)OC(O)(C5(O[Si](C)(C)C)C(C)CCC45O[Si](C)(C)C)C3(O)C1(C)O2	2871.3	Semi standard non polar	33892256
Cinncassiol E,4TMS,isomer #5	CC(C)C12CC3(O[Si](C)(C)C)C4(C)C1C1(O[Si](C)(C)C)OC(O)(C5(O[Si](C)(C)C)C(C)CCC45O)C3(O[Si](C)(C)C)C1(C)O2	2880.7	Semi standard non polar	33892256
Cinncassiol E,4TMS,isomer #6	CC(C)C12CC3(O[Si](C)(C)C)C4(C)C1C1(O[Si](C)(C)C)OC(O)(C5(O)C(C)CCC45O[Si](C)(C)C)C3(O[Si](C)(C)C)C1(C)O2	2858.4	Semi standard non polar	33892256
Cinncassiol E,4TMS,isomer #7	CC(C)C12CC3(O[Si](C)(C)C)C4(C)C1C1(O)OC(O[Si](C)(C)C)(C5(O[Si](C)(C)C)C(C)CCC45O[Si](C)(C)C)C3(O)C1(C)O2	2864.3	Semi standard non polar	33892256
Cinncassiol E,4TMS,isomer #8	CC(C)C12CC3(O[Si](C)(C)C)C4(C)C1C1(O)OC(O[Si](C)(C)C)(C5(O[Si](C)(C)C)C(C)CCC45O)C3(O[Si](C)(C)C)C1(C)O2	2874.2	Semi standard non polar	33892256
Cinncassiol E,4TMS,isomer #9	CC(C)C12CC3(O[Si](C)(C)C)C4(C)C1C1(O)OC(O[Si](C)(C)C)(C5(O)C(C)CCC45O[Si](C)(C)C)C3(O[Si](C)(C)C)C1(C)O2	2850.6	Semi standard non polar	33892256
Cinncassiol E,5TMS,isomer #1	CC(C)C12CC3(O[Si](C)(C)C)C4(C)C1C1(O[Si](C)(C)C)OC(O[Si](C)(C)C)(C5(O[Si](C)(C)C)C(C)CCC45O[Si](C)(C)C)C3(O)C1(C)O2	2846.7	Semi standard non polar	33892256
Cinncassiol E,5TMS,isomer #2	CC(C)C12CC3(O[Si](C)(C)C)C4(C)C1C1(O[Si](C)(C)C)OC(O[Si](C)(C)C)(C5(O[Si](C)(C)C)C(C)CCC45O)C3(O[Si](C)(C)C)C1(C)O2	2869.7	Semi standard non polar	33892256
Cinncassiol E,5TMS,isomer #3	CC(C)C12CC3(O[Si](C)(C)C)C4(C)C1C1(O[Si](C)(C)C)OC(O[Si](C)(C)C)(C5(O)C(C)CCC45O[Si](C)(C)C)C3(O[Si](C)(C)C)C1(C)O2	2843.5	Semi standard non polar	33892256
Cinncassiol E,5TMS,isomer #4	CC(C)C12CC3(O[Si](C)(C)C)C4(C)C1C1(O[Si](C)(C)C)OC(O)(C5(O[Si](C)(C)C)C(C)CCC45O[Si](C)(C)C)C3(O[Si](C)(C)C)C1(C)O2	2872.6	Semi standard non polar	33892256
Cinncassiol E,5TMS,isomer #5	CC(C)C12CC3(O[Si](C)(C)C)C4(C)C1C1(O)OC(O[Si](C)(C)C)(C5(O[Si](C)(C)C)C(C)CCC45O[Si](C)(C)C)C3(O[Si](C)(C)C)C1(C)O2	2870.5	Semi standard non polar	33892256
Cinncassiol E,5TMS,isomer #6	CC(C)C12CC3(O)C4(C)C1C1(O[Si](C)(C)C)OC(O[Si](C)(C)C)(C5(O[Si](C)(C)C)C(C)CCC45O[Si](C)(C)C)C3(O[Si](C)(C)C)C1(C)O2	2876.8	Semi standard non polar	33892256
Cinncassiol E,6TMS,isomer #1	CC(C)C12CC3(O[Si](C)(C)C)C4(C)C1C1(O[Si](C)(C)C)OC(O[Si](C)(C)C)(C5(O[Si](C)(C)C)C(C)CCC45O[Si](C)(C)C)C3(O[Si](C)(C)C)C1(C)O2	2842.8	Semi standard non polar	33892256
Cinncassiol E,1TBDMS,isomer #1	CC(C)C12CC3(O[Si](C)(C)C(C)(C)C)C4(C)C1C1(O)OC(O)(C5(O)C(C)CCC45O)C3(O)C1(C)O2	3093.7	Semi standard non polar	33892256
Cinncassiol E,1TBDMS,isomer #2	CC(C)C12CC3(O)C4(C)C1C1(O[Si](C)(C)C(C)(C)C)OC(O)(C5(O)C(C)CCC45O)C3(O)C1(C)O2	3144.4	Semi standard non polar	33892256
Cinncassiol E,1TBDMS,isomer #3	CC(C)C12CC3(O)C4(C)C1C1(O)OC(O[Si](C)(C)C(C)(C)C)(C5(O)C(C)CCC45O)C3(O)C1(C)O2	3102.6	Semi standard non polar	33892256
Cinncassiol E,1TBDMS,isomer #4	CC(C)C12CC3(O)C4(C)C1C1(O)OC(O)(C5(O[Si](C)(C)C(C)(C)C)C(C)CCC45O)C3(O)C1(C)O2	3086.1	Semi standard non polar	33892256
Cinncassiol E,1TBDMS,isomer #5	CC(C)C12CC3(O)C4(C)C1C1(O)OC(O)(C5(O)C(C)CCC45O[Si](C)(C)C(C)(C)C)C3(O)C1(C)O2	3068.6	Semi standard non polar	33892256
Cinncassiol E,1TBDMS,isomer #6	CC(C)C12CC3(O)C4(C)C1C1(O)OC(O)(C5(O)C(C)CCC45O)C3(O[Si](C)(C)C(C)(C)C)C1(C)O2	3107.6	Semi standard non polar	33892256
Cinncassiol E,2TBDMS,isomer #1	CC(C)C12CC3(O[Si](C)(C)C(C)(C)C)C4(C)C1C1(O[Si](C)(C)C(C)(C)C)OC(O)(C5(O)C(C)CCC45O)C3(O)C1(C)O2	3349.8	Semi standard non polar	33892256
Cinncassiol E,2TBDMS,isomer #10	CC(C)C12CC3(O)C4(C)C1C1(O)OC(O[Si](C)(C)C(C)(C)C)(C5(O[Si](C)(C)C(C)(C)C)C(C)CCC45O)C3(O)C1(C)O2	3316.6	Semi standard non polar	33892256
Cinncassiol E,2TBDMS,isomer #11	CC(C)C12CC3(O)C4(C)C1C1(O)OC(O[Si](C)(C)C(C)(C)C)(C5(O)C(C)CCC45O[Si](C)(C)C(C)(C)C)C3(O)C1(C)O2	3292.1	Semi standard non polar	33892256
Cinncassiol E,2TBDMS,isomer #12	CC(C)C12CC3(O)C4(C)C1C1(O)OC(O[Si](C)(C)C(C)(C)C)(C5(O)C(C)CCC45O)C3(O[Si](C)(C)C(C)(C)C)C1(C)O2	3341.3	Semi standard non polar	33892256
Cinncassiol E,2TBDMS,isomer #13	CC(C)C12CC3(O)C4(C)C1C1(O)OC(O)(C5(O[Si](C)(C)C(C)(C)C)C(C)CCC45O[Si](C)(C)C(C)(C)C)C3(O)C1(C)O2	3296.7	Semi standard non polar	33892256
Cinncassiol E,2TBDMS,isomer #14	CC(C)C12CC3(O)C4(C)C1C1(O)OC(O)(C5(O[Si](C)(C)C(C)(C)C)C(C)CCC45O)C3(O[Si](C)(C)C(C)(C)C)C1(C)O2	3317.7	Semi standard non polar	33892256
Cinncassiol E,2TBDMS,isomer #15	CC(C)C12CC3(O)C4(C)C1C1(O)OC(O)(C5(O)C(C)CCC45O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)C1(C)O2	3298.9	Semi standard non polar	33892256
Cinncassiol E,2TBDMS,isomer #2	CC(C)C12CC3(O[Si](C)(C)C(C)(C)C)C4(C)C1C1(O)OC(O[Si](C)(C)C(C)(C)C)(C5(O)C(C)CCC45O)C3(O)C1(C)O2	3310.8	Semi standard non polar	33892256
Cinncassiol E,2TBDMS,isomer #3	CC(C)C12CC3(O[Si](C)(C)C(C)(C)C)C4(C)C1C1(O)OC(O)(C5(O[Si](C)(C)C(C)(C)C)C(C)CCC45O)C3(O)C1(C)O2	3297.2	Semi standard non polar	33892256
Cinncassiol E,2TBDMS,isomer #4	CC(C)C12CC3(O[Si](C)(C)C(C)(C)C)C4(C)C1C1(O)OC(O)(C5(O)C(C)CCC45O[Si](C)(C)C(C)(C)C)C3(O)C1(C)O2	3278.7	Semi standard non polar	33892256
Cinncassiol E,2TBDMS,isomer #5	CC(C)C12CC3(O[Si](C)(C)C(C)(C)C)C4(C)C1C1(O)OC(O)(C5(O)C(C)CCC45O)C3(O[Si](C)(C)C(C)(C)C)C1(C)O2	3329.1	Semi standard non polar	33892256
Cinncassiol E,2TBDMS,isomer #6	CC(C)C12CC3(O)C4(C)C1C1(O[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)(C5(O)C(C)CCC45O)C3(O)C1(C)O2	3350.6	Semi standard non polar	33892256
Cinncassiol E,2TBDMS,isomer #7	CC(C)C12CC3(O)C4(C)C1C1(O[Si](C)(C)C(C)(C)C)OC(O)(C5(O[Si](C)(C)C(C)(C)C)C(C)CCC45O)C3(O)C1(C)O2	3345.3	Semi standard non polar	33892256
Cinncassiol E,2TBDMS,isomer #8	CC(C)C12CC3(O)C4(C)C1C1(O[Si](C)(C)C(C)(C)C)OC(O)(C5(O)C(C)CCC45O[Si](C)(C)C(C)(C)C)C3(O)C1(C)O2	3323.3	Semi standard non polar	33892256
Cinncassiol E,2TBDMS,isomer #9	CC(C)C12CC3(O)C4(C)C1C1(O[Si](C)(C)C(C)(C)C)OC(O)(C5(O)C(C)CCC45O)C3(O[Si](C)(C)C(C)(C)C)C1(C)O2	3365.9	Semi standard non polar	33892256
Cinncassiol E,3TBDMS,isomer #1	CC(C)C12CC3(O[Si](C)(C)C(C)(C)C)C4(C)C1C1(O[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)(C5(O)C(C)CCC45O)C3(O)C1(C)O2	3548.5	Semi standard non polar	33892256
Cinncassiol E,3TBDMS,isomer #10	CC(C)C12CC3(O[Si](C)(C)C(C)(C)C)C4(C)C1C1(O)OC(O)(C5(O)C(C)CCC45O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)C1(C)O2	3522.9	Semi standard non polar	33892256
Cinncassiol E,3TBDMS,isomer #11	CC(C)C12CC3(O)C4(C)C1C1(O[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)(C5(O[Si](C)(C)C(C)(C)C)C(C)CCC45O)C3(O)C1(C)O2	3551.4	Semi standard non polar	33892256
Cinncassiol E,3TBDMS,isomer #12	CC(C)C12CC3(O)C4(C)C1C1(O[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)(C5(O)C(C)CCC45O[Si](C)(C)C(C)(C)C)C3(O)C1(C)O2	3527.0	Semi standard non polar	33892256
Cinncassiol E,3TBDMS,isomer #13	CC(C)C12CC3(O)C4(C)C1C1(O[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)(C5(O)C(C)CCC45O)C3(O[Si](C)(C)C(C)(C)C)C1(C)O2	3564.6	Semi standard non polar	33892256
Cinncassiol E,3TBDMS,isomer #14	CC(C)C12CC3(O)C4(C)C1C1(O[Si](C)(C)C(C)(C)C)OC(O)(C5(O[Si](C)(C)C(C)(C)C)C(C)CCC45O[Si](C)(C)C(C)(C)C)C3(O)C1(C)O2	3549.4	Semi standard non polar	33892256
Cinncassiol E,3TBDMS,isomer #15	CC(C)C12CC3(O)C4(C)C1C1(O[Si](C)(C)C(C)(C)C)OC(O)(C5(O[Si](C)(C)C(C)(C)C)C(C)CCC45O)C3(O[Si](C)(C)C(C)(C)C)C1(C)O2	3566.8	Semi standard non polar	33892256
Cinncassiol E,3TBDMS,isomer #16	CC(C)C12CC3(O)C4(C)C1C1(O[Si](C)(C)C(C)(C)C)OC(O)(C5(O)C(C)CCC45O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)C1(C)O2	3546.5	Semi standard non polar	33892256
Cinncassiol E,3TBDMS,isomer #17	CC(C)C12CC3(O)C4(C)C1C1(O)OC(O[Si](C)(C)C(C)(C)C)(C5(O[Si](C)(C)C(C)(C)C)C(C)CCC45O[Si](C)(C)C(C)(C)C)C3(O)C1(C)O2	3520.3	Semi standard non polar	33892256
Cinncassiol E,3TBDMS,isomer #18	CC(C)C12CC3(O)C4(C)C1C1(O)OC(O[Si](C)(C)C(C)(C)C)(C5(O[Si](C)(C)C(C)(C)C)C(C)CCC45O)C3(O[Si](C)(C)C(C)(C)C)C1(C)O2	3550.6	Semi standard non polar	33892256
Cinncassiol E,3TBDMS,isomer #19	CC(C)C12CC3(O)C4(C)C1C1(O)OC(O[Si](C)(C)C(C)(C)C)(C5(O)C(C)CCC45O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)C1(C)O2	3518.3	Semi standard non polar	33892256
Cinncassiol E,3TBDMS,isomer #2	CC(C)C12CC3(O[Si](C)(C)C(C)(C)C)C4(C)C1C1(O[Si](C)(C)C(C)(C)C)OC(O)(C5(O[Si](C)(C)C(C)(C)C)C(C)CCC45O)C3(O)C1(C)O2	3551.0	Semi standard non polar	33892256
Cinncassiol E,3TBDMS,isomer #20	CC(C)C12CC3(O)C4(C)C1C1(O)OC(O)(C5(O[Si](C)(C)C(C)(C)C)C(C)CCC45O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)C1(C)O2	3533.1	Semi standard non polar	33892256
Cinncassiol E,3TBDMS,isomer #3	CC(C)C12CC3(O[Si](C)(C)C(C)(C)C)C4(C)C1C1(O[Si](C)(C)C(C)(C)C)OC(O)(C5(O)C(C)CCC45O[Si](C)(C)C(C)(C)C)C3(O)C1(C)O2	3530.0	Semi standard non polar	33892256
Cinncassiol E,3TBDMS,isomer #4	CC(C)C12CC3(O[Si](C)(C)C(C)(C)C)C4(C)C1C1(O[Si](C)(C)C(C)(C)C)OC(O)(C5(O)C(C)CCC45O)C3(O[Si](C)(C)C(C)(C)C)C1(C)O2	3580.1	Semi standard non polar	33892256
Cinncassiol E,3TBDMS,isomer #5	CC(C)C12CC3(O[Si](C)(C)C(C)(C)C)C4(C)C1C1(O)OC(O[Si](C)(C)C(C)(C)C)(C5(O[Si](C)(C)C(C)(C)C)C(C)CCC45O)C3(O)C1(C)O2	3521.7	Semi standard non polar	33892256
Cinncassiol E,3TBDMS,isomer #6	CC(C)C12CC3(O[Si](C)(C)C(C)(C)C)C4(C)C1C1(O)OC(O[Si](C)(C)C(C)(C)C)(C5(O)C(C)CCC45O[Si](C)(C)C(C)(C)C)C3(O)C1(C)O2	3494.6	Semi standard non polar	33892256
Cinncassiol E,3TBDMS,isomer #7	CC(C)C12CC3(O[Si](C)(C)C(C)(C)C)C4(C)C1C1(O)OC(O[Si](C)(C)C(C)(C)C)(C5(O)C(C)CCC45O)C3(O[Si](C)(C)C(C)(C)C)C1(C)O2	3550.7	Semi standard non polar	33892256
Cinncassiol E,3TBDMS,isomer #8	CC(C)C12CC3(O[Si](C)(C)C(C)(C)C)C4(C)C1C1(O)OC(O)(C5(O[Si](C)(C)C(C)(C)C)C(C)CCC45O[Si](C)(C)C(C)(C)C)C3(O)C1(C)O2	3515.2	Semi standard non polar	33892256
Cinncassiol E,3TBDMS,isomer #9	CC(C)C12CC3(O[Si](C)(C)C(C)(C)C)C4(C)C1C1(O)OC(O)(C5(O[Si](C)(C)C(C)(C)C)C(C)CCC45O)C3(O[Si](C)(C)C(C)(C)C)C1(C)O2	3545.1	Semi standard non polar	33892256
Cinncassiol E,4TBDMS,isomer #1	CC(C)C12CC3(O[Si](C)(C)C(C)(C)C)C4(C)C1C1(O[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)(C5(O[Si](C)(C)C(C)(C)C)C(C)CCC45O)C3(O)C1(C)O2	3738.3	Semi standard non polar	33892256
Cinncassiol E,4TBDMS,isomer #10	CC(C)C12CC3(O[Si](C)(C)C(C)(C)C)C4(C)C1C1(O)OC(O)(C5(O[Si](C)(C)C(C)(C)C)C(C)CCC45O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)C1(C)O2	3747.8	Semi standard non polar	33892256
Cinncassiol E,4TBDMS,isomer #11	CC(C)C12CC3(O)C4(C)C1C1(O[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)(C5(O[Si](C)(C)C(C)(C)C)C(C)CCC45O[Si](C)(C)C(C)(C)C)C3(O)C1(C)O2	3748.7	Semi standard non polar	33892256
Cinncassiol E,4TBDMS,isomer #12	CC(C)C12CC3(O)C4(C)C1C1(O[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)(C5(O[Si](C)(C)C(C)(C)C)C(C)CCC45O)C3(O[Si](C)(C)C(C)(C)C)C1(C)O2	3767.3	Semi standard non polar	33892256
Cinncassiol E,4TBDMS,isomer #13	CC(C)C12CC3(O)C4(C)C1C1(O[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)(C5(O)C(C)CCC45O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)C1(C)O2	3737.3	Semi standard non polar	33892256
Cinncassiol E,4TBDMS,isomer #14	CC(C)C12CC3(O)C4(C)C1C1(O[Si](C)(C)C(C)(C)C)OC(O)(C5(O[Si](C)(C)C(C)(C)C)C(C)CCC45O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)C1(C)O2	3760.3	Semi standard non polar	33892256
Cinncassiol E,4TBDMS,isomer #15	CC(C)C12CC3(O)C4(C)C1C1(O)OC(O[Si](C)(C)C(C)(C)C)(C5(O[Si](C)(C)C(C)(C)C)C(C)CCC45O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)C1(C)O2	3748.3	Semi standard non polar	33892256
Cinncassiol E,4TBDMS,isomer #2	CC(C)C12CC3(O[Si](C)(C)C(C)(C)C)C4(C)C1C1(O[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)(C5(O)C(C)CCC45O[Si](C)(C)C(C)(C)C)C3(O)C1(C)O2	3713.7	Semi standard non polar	33892256
Cinncassiol E,4TBDMS,isomer #3	CC(C)C12CC3(O[Si](C)(C)C(C)(C)C)C4(C)C1C1(O[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)(C5(O)C(C)CCC45O)C3(O[Si](C)(C)C(C)(C)C)C1(C)O2	3759.9	Semi standard non polar	33892256
Cinncassiol E,4TBDMS,isomer #4	CC(C)C12CC3(O[Si](C)(C)C(C)(C)C)C4(C)C1C1(O[Si](C)(C)C(C)(C)C)OC(O)(C5(O[Si](C)(C)C(C)(C)C)C(C)CCC45O[Si](C)(C)C(C)(C)C)C3(O)C1(C)O2	3739.1	Semi standard non polar	33892256
Cinncassiol E,4TBDMS,isomer #5	CC(C)C12CC3(O[Si](C)(C)C(C)(C)C)C4(C)C1C1(O[Si](C)(C)C(C)(C)C)OC(O)(C5(O[Si](C)(C)C(C)(C)C)C(C)CCC45O)C3(O[Si](C)(C)C(C)(C)C)C1(C)O2	3764.1	Semi standard non polar	33892256
Cinncassiol E,4TBDMS,isomer #6	CC(C)C12CC3(O[Si](C)(C)C(C)(C)C)C4(C)C1C1(O[Si](C)(C)C(C)(C)C)OC(O)(C5(O)C(C)CCC45O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)C1(C)O2	3738.1	Semi standard non polar	33892256
Cinncassiol E,4TBDMS,isomer #7	CC(C)C12CC3(O[Si](C)(C)C(C)(C)C)C4(C)C1C1(O)OC(O[Si](C)(C)C(C)(C)C)(C5(O[Si](C)(C)C(C)(C)C)C(C)CCC45O[Si](C)(C)C(C)(C)C)C3(O)C1(C)O2	3723.0	Semi standard non polar	33892256
Cinncassiol E,4TBDMS,isomer #8	CC(C)C12CC3(O[Si](C)(C)C(C)(C)C)C4(C)C1C1(O)OC(O[Si](C)(C)C(C)(C)C)(C5(O[Si](C)(C)C(C)(C)C)C(C)CCC45O)C3(O[Si](C)(C)C(C)(C)C)C1(C)O2	3751.9	Semi standard non polar	33892256
Cinncassiol E,4TBDMS,isomer #9	CC(C)C12CC3(O[Si](C)(C)C(C)(C)C)C4(C)C1C1(O)OC(O[Si](C)(C)C(C)(C)C)(C5(O)C(C)CCC45O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)C1(C)O2	3722.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol E GC-MS (Non-derivatized) - 70eV, Positive	splash10-03e9-7907000000-4eb5279f7890cc616045	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol E GC-MS (4 TMS) - 70eV, Positive	splash10-000i-9700013000-c3eda7a9319640ca5cc6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol E GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol E GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol E GC-MS (TBDMS_2_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol E GC-MS (TBDMS_3_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol E GC-MS (TBDMS_3_13) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol E GC-MS (TBDMS_3_18) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol E GC-MS (TBDMS_3_19) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol E GC-MS (TBDMS_4_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol E GC-MS (TBDMS_4_8) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol E GC-MS (TBDMS_4_9) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol E GC-MS (TBDMS_4_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol E GC-MS (TBDMS_4_13) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol E GC-MS (TBDMS_4_15) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinncassiol E GC-MS ("Cinncassiol E,2TBDMS,#12" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol E 10V, Positive-QTOF	splash10-0002-0009000000-e62d47e63e803346ca83	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol E 20V, Positive-QTOF	splash10-0532-2009000000-b49d764496b09fd89e85	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol E 40V, Positive-QTOF	splash10-0a4i-9001000000-b0eb3a9441c5f4d63781	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol E 10V, Negative-QTOF	splash10-0002-0009000000-fe33bf8f059699bdf62b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol E 20V, Negative-QTOF	splash10-0002-0009000000-5ca5289f708aecdaa7ac	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol E 40V, Negative-QTOF	splash10-01sl-5029000000-44fc60c253afe172c597	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol E 10V, Negative-QTOF	splash10-0002-0009000000-a03b9d0b693a47381cf5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol E 20V, Negative-QTOF	splash10-0002-0009000000-a03b9d0b693a47381cf5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol E 40V, Negative-QTOF	splash10-0002-0009000000-7520f9e69dad7742c19d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol E 10V, Positive-QTOF	splash10-0002-0009000000-ab578acdf01972f7c457	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol E 20V, Positive-QTOF	splash10-0002-0009000000-2c39cf79f2f3a437b2f2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinncassiol E 40V, Positive-QTOF	splash10-0002-5139000000-3297516765087260428d	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015811

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75144801

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Cinncassiol E (HMDB0036857)

MOL for HMDB0036857 (Cinncassiol E)

3D MOL for HMDB0036857 (Cinncassiol E)

3D SDF for HMDB0036857 (Cinncassiol E)

3D-SDF for HMDB0036857 (Cinncassiol E)

PDB for HMDB0036857 (Cinncassiol E)

3D PDB for HMDB0036857 (Cinncassiol E)

SMILES for HMDB0036857 (Cinncassiol E)

INCHI for HMDB0036857 (Cinncassiol E)

Structure for HMDB0036857 (Cinncassiol E)

3D Structure for HMDB0036857 (Cinncassiol E)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra