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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:00:11 UTC

Update Date

2022-03-07 02:55:04 UTC

HMDB ID

HMDB0036826

Secondary Accession Numbers

HMDB36826

Metabolite Identification

Common Name

Cascarillone

Description

Cascarillone belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. Based on a literature review a significant number of articles have been published on Cascarillone.

Structure

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

HMDB0036826
     RDKit          3D
Cascarillone
 52 54  0  0  0  0  0  0  0  0999 V2000
    0.3904    2.1673    1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    2.0982    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4060    2.4294    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792    1.4559   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351    0.0985   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287    0.0895    1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810   -0.9966   -0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1754   -0.8380   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975   -2.3552   -0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089   -2.4122    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614   -3.4249    1.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080   -1.2408    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768   -0.2863   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    0.8301   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256    1.1925   -1.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8628    0.5169    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183   -0.6605   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8831   -0.8661    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850   -1.6435    1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5452   -1.5615    1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0319   -0.7706    0.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897   -0.3449   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039    1.1838    2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775    2.7690    2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513    2.7126    1.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6079    2.9558   -0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430    2.4914    1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590    3.4666   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2676    1.7041   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948    1.5665   -1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7921   -0.9185    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0154    0.6809    1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477    0.5928    1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263   -0.8606   -2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6367   -1.5648   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5493   -0.9450    0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4307    0.1691   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960   -2.9520   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -2.9350   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -1.6420    1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747   -0.8628    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.9428   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890    1.2233   -2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257    0.4914   -2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499    2.2270   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    1.3996   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    0.4009    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7897   -0.3681   -1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9494   -1.5731   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5186   -2.2161    1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1139   -2.0483    2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2518    0.3169   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 14  2  1  0
 22 18  2  0
 13  5  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 19 50  1  0
 20 51  1  0
 22 52  1  0
M  END


  Mrv0541 05061309212D          

 22 24  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915   -1.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223   -3.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219   -3.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448   -2.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218   -2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539   -3.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 14  1  1  0  0  0  0
 14  5  1  0  0  0  0
 15  2  1  0  0  0  0
 15 11  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  2  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 12  1  0  0  0  0
 19  3  1  0  0  0  0
 19  9  1  0  0  0  0
 19 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20  4  1  0  0  0  0
 20  8  1  0  0  0  0
 20 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21 17  2  0  0  0  0
 22 10  1  0  0  0  0
 22 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036826

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(C)C(C)CC(=O)CC2C1(C)CCC1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-14-5-8-20(4)15(2)11-17(21)12-18(20)19(14,3)9-6-16-7-10-22-13-16/h7,10,13-15,18H,5-6,8-9,11-12H2,1-4H3

> <INCHI_KEY>
SXSAPQYSINCHJK-UHFFFAOYSA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.451

> <EXACT_MASS>
302.224580204

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
35.63781068600231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[2-(furan-3-yl)ethyl]-4,4a,7,8-tetramethyl-decahydronaphthalen-2-one

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
5.111982236666666

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4717689362013675

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
89.15079999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[2-(furan-3-yl)ethyl]-4,4a,7,8-tetramethyl-hexahydro-1H-naphthalen-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036826
     RDKit          3D
Cascarillone
 52 54  0  0  0  0  0  0  0  0999 V2000
    0.3904    2.1673    1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    2.0982    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4060    2.4294    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792    1.4559   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351    0.0985   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287    0.0895    1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810   -0.9966   -0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1754   -0.8380   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975   -2.3552   -0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089   -2.4122    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614   -3.4249    1.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080   -1.2408    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768   -0.2863   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    0.8301   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256    1.1925   -1.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8628    0.5169    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183   -0.6605   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8831   -0.8661    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850   -1.6435    1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5452   -1.5615    1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0319   -0.7706    0.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897   -0.3449   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039    1.1838    2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775    2.7690    2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513    2.7126    1.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6079    2.9558   -0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430    2.4914    1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590    3.4666   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2676    1.7041   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948    1.5665   -1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7921   -0.9185    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0154    0.6809    1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477    0.5928    1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263   -0.8606   -2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6367   -1.5648   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5493   -0.9450    0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4307    0.1691   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960   -2.9520   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -2.9350   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -1.6420    1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747   -0.8628    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.9428   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890    1.2233   -2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257    0.4914   -2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499    2.2270   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    1.3996   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    0.4009    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7897   -0.3681   -1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9494   -1.5731   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5186   -2.2161    1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1139   -2.0483    2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2518    0.3169   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 14  2  1  0
 22 18  2  0
 13  5  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 19 50  1  0
 20 51  1  0
 22 52  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.011  -1.950   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.464  -3.397   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.082  -6.071   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.991  -1.950   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.388  -6.887   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.990  -4.469   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.454  -4.577   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.567  -5.897   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   15                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5    8   14                                                       
CONECT    6    9   16                                                       
CONECT    7   10   16                                                       
CONECT    8    5   20                                                       
CONECT    9    6   19                                                       
CONECT   10    7   22                                                       
CONECT   11   15   17                                                       
CONECT   12   17   18                                                       
CONECT   13   16   22                                                       
CONECT   14    1    5   19                                                  
CONECT   15    2   11   20                                                  
CONECT   16    6    7   13                                                  
CONECT   17   11   12   21                                                  
CONECT   18   12   19   20                                                  
CONECT   19    3    9   14   18                                             
CONECT   20    4    8   15   18                                             
CONECT   21   17                                                            
CONECT   22   10   13                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0036826
HETATM    1  C1  UNL     1       0.390   2.167   1.713  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.030   2.098   0.258  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.406   2.429   0.073  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.179   1.456  -0.802  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.935   0.099  -0.227  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.529   0.089   1.165  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.681  -0.997  -0.982  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.175  -0.838  -0.853  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.198  -2.355  -0.568  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.209  -2.412   0.497  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.061  -3.425   1.151  1.00  0.00           O  
HETATM   12  C11 UNL     1      -0.308  -1.241   0.866  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.477  -0.286  -0.287  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.469   0.830  -0.437  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.626   1.193  -1.918  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.863   0.517   0.028  1.00  0.00           C  
HETATM   17  C16 UNL     1       2.518  -0.660  -0.593  1.00  0.00           C  
HETATM   18  C17 UNL     1       3.883  -0.866   0.006  1.00  0.00           C  
HETATM   19  C18 UNL     1       4.185  -1.643   1.114  1.00  0.00           C  
HETATM   20  C19 UNL     1       5.545  -1.562   1.332  1.00  0.00           C  
HETATM   21  O2  UNL     1       6.032  -0.771   0.396  1.00  0.00           O  
HETATM   22  C20 UNL     1       5.090  -0.345  -0.398  1.00  0.00           C  
HETATM   23  H1  UNL     1       0.404   1.184   2.220  1.00  0.00           H  
HETATM   24  H2  UNL     1      -0.378   2.769   2.284  1.00  0.00           H  
HETATM   25  H3  UNL     1       1.351   2.713   1.900  1.00  0.00           H  
HETATM   26  H4  UNL     1       0.608   2.956  -0.213  1.00  0.00           H  
HETATM   27  H5  UNL     1      -1.943   2.491   1.040  1.00  0.00           H  
HETATM   28  H6  UNL     1      -1.559   3.467  -0.364  1.00  0.00           H  
HETATM   29  H7  UNL     1      -3.268   1.704  -0.577  1.00  0.00           H  
HETATM   30  H8  UNL     1      -1.995   1.566  -1.870  1.00  0.00           H  
HETATM   31  H9  UNL     1      -2.792  -0.918   1.541  1.00  0.00           H  
HETATM   32  H10 UNL     1      -2.015   0.681   1.909  1.00  0.00           H  
HETATM   33  H11 UNL     1      -3.548   0.593   1.060  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.426  -0.861  -2.054  1.00  0.00           H  
HETATM   35  H13 UNL     1      -4.637  -1.565  -1.553  1.00  0.00           H  
HETATM   36  H14 UNL     1      -4.549  -0.945   0.169  1.00  0.00           H  
HETATM   37  H15 UNL     1      -4.431   0.169  -1.250  1.00  0.00           H  
HETATM   38  H16 UNL     1      -3.096  -2.952  -0.248  1.00  0.00           H  
HETATM   39  H17 UNL     1      -1.785  -2.935  -1.446  1.00  0.00           H  
HETATM   40  H18 UNL     1       0.656  -1.642   1.066  1.00  0.00           H  
HETATM   41  H19 UNL     1      -0.775  -0.863   1.805  1.00  0.00           H  
HETATM   42  H20 UNL     1      -0.357  -0.943  -1.204  1.00  0.00           H  
HETATM   43  H21 UNL     1       1.689   1.223  -2.234  1.00  0.00           H  
HETATM   44  H22 UNL     1       0.026   0.491  -2.512  1.00  0.00           H  
HETATM   45  H23 UNL     1       0.250   2.227  -2.128  1.00  0.00           H  
HETATM   46  H24 UNL     1       2.537   1.400  -0.191  1.00  0.00           H  
HETATM   47  H25 UNL     1       1.935   0.401   1.128  1.00  0.00           H  
HETATM   48  H26 UNL     1       2.790  -0.368  -1.676  1.00  0.00           H  
HETATM   49  H27 UNL     1       1.949  -1.573  -0.729  1.00  0.00           H  
HETATM   50  H28 UNL     1       3.519  -2.216   1.717  1.00  0.00           H  
HETATM   51  H29 UNL     1       6.114  -2.048   2.118  1.00  0.00           H  
HETATM   52  H30 UNL     1       5.252   0.317  -1.241  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   14   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6    7   13
CONECT    6   31   32   33
CONECT    7    8    9   34
CONECT    8   35   36   37
CONECT    9   10   38   39
CONECT   10   11   11   12
CONECT   12   13   40   41
CONECT   13   14   42
CONECT   14   15   16
CONECT   15   43   44   45
CONECT   16   17   46   47
CONECT   17   18   48   49
CONECT   18   19   22   22
CONECT   19   20   20   50
CONECT   20   21   51
CONECT   21   22
CONECT   22   52
END

HMDB0036826
     RDKit          3D
Cascarillone
 52 54  0  0  0  0  0  0  0  0999 V2000
    0.3904    2.1673    1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    2.0982    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4060    2.4294    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792    1.4559   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351    0.0985   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287    0.0895    1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810   -0.9966   -0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1754   -0.8380   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975   -2.3552   -0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089   -2.4122    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614   -3.4249    1.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080   -1.2408    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768   -0.2863   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    0.8301   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256    1.1925   -1.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8628    0.5169    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183   -0.6605   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8831   -0.8661    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850   -1.6435    1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5452   -1.5615    1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0319   -0.7706    0.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897   -0.3449   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039    1.1838    2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775    2.7690    2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513    2.7126    1.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6079    2.9558   -0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430    2.4914    1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590    3.4666   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2676    1.7041   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948    1.5665   -1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7921   -0.9185    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0154    0.6809    1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477    0.5928    1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263   -0.8606   -2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6367   -1.5648   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5493   -0.9450    0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4307    0.1691   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960   -2.9520   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -2.9350   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -1.6420    1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747   -0.8628    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.9428   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890    1.2233   -2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257    0.4914   -2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499    2.2270   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    1.3996   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    0.4009    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7897   -0.3681   -1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9494   -1.5731   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5186   -2.2161    1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1139   -2.0483    2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2518    0.3169   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 14  2  1  0
 22 18  2  0
 13  5  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 19 50  1  0
 20 51  1  0
 22 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₂

Average Molecular Weight

302.451

Monoisotopic Molecular Weight

302.224580204

IUPAC Name

8-[2-(furan-3-yl)ethyl]-4,4a,7,8-tetramethyl-decahydronaphthalen-2-one

Traditional Name

8-[2-(furan-3-yl)ethyl]-4,4a,7,8-tetramethyl-hexahydro-1H-naphthalen-2-one

CAS Registry Number

59742-40-4

SMILES

CC1CCC2(C)C(C)CC(=O)CC2C1(C)CCC1=COC=C1

InChI Identifier

InChI=1S/C20H30O2/c1-14-5-8-20(4)15(2)11-17(21)12-18(20)19(14,3)9-6-16-7-10-22-13-16/h7,10,13-15,18H,5-6,8-9,11-12H2,1-4H3

InChI Key

SXSAPQYSINCHJK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Colensane and clerodane diterpenoids

Alternative Parents

Substituents

Clerodane diterpenoid
Heteroaromatic compound
Furan
Cyclic ketone
Ketone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036826)
Cell membrane (HMDB: HMDB0036826)

Cellular substructure

Extracellular (HMDB: HMDB0036826)
Membrane (HMDB: HMDB0036826)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036826)

Source

Endogenous

Endogenous (HMDB: HMDB0036826)

Animal

Animal (HMDB: HMDB0036826)

Exogenous

Food

Food (HMDB: HMDB0036826)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036826)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036826)

Cellular process

Cell signaling (HMDB: HMDB0036826)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036826)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036826)

Nutrient

Nutrient (HMDB: HMDB0036826)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036826)

Emulsifier (HMDB: HMDB0036826)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.058 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.006 g/L	ALOGPS
logP	5.48	ALOGPS
logP	5.11	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	30.21 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	89.15 m³·mol⁻¹	ChemAxon
Polarizability	35.64 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	172.772	31661259
DarkChem	[M-H]-	168.647	31661259
DeepCCS	[M+H]+	180.657	30932474
DeepCCS	[M-H]-	178.299	30932474
DeepCCS	[M-2H]-	211.185	30932474
DeepCCS	[M+Na]+	186.75	30932474
AllCCS	[M+H]+	174.8	32859911
AllCCS	[M+H-H2O]+	171.5	32859911
AllCCS	[M+NH4]+	177.8	32859911
AllCCS	[M+Na]+	178.6	32859911
AllCCS	[M-H]-	183.8	32859911
AllCCS	[M+Na-2H]-	184.1	32859911
AllCCS	[M+HCOO]-	184.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cascarillone	CC1CCC2(C)C(C)CC(=O)CC2C1(C)CCC1=COC=C1	2886.3	Standard polar	33892256
Cascarillone	CC1CCC2(C)C(C)CC(=O)CC2C1(C)CCC1=COC=C1	2256.5	Standard non polar	33892256
Cascarillone	CC1CCC2(C)C(C)CC(=O)CC2C1(C)CCC1=COC=C1	2410.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cascarillone,1TMS,isomer #1	CC1CCC2(C)C(C)CC(O[Si](C)(C)C)=CC2C1(C)CCC1=COC=C1	2408.8	Semi standard non polar	33892256
Cascarillone,1TMS,isomer #1	CC1CCC2(C)C(C)CC(O[Si](C)(C)C)=CC2C1(C)CCC1=COC=C1	2353.8	Standard non polar	33892256
Cascarillone,1TMS,isomer #2	CC1C=C(O[Si](C)(C)C)CC2C1(C)CCC(C)C2(C)CCC1=COC=C1	2397.9	Semi standard non polar	33892256
Cascarillone,1TMS,isomer #2	CC1C=C(O[Si](C)(C)C)CC2C1(C)CCC(C)C2(C)CCC1=COC=C1	2359.7	Standard non polar	33892256
Cascarillone,1TBDMS,isomer #1	CC1CCC2(C)C(C)CC(O[Si](C)(C)C(C)(C)C)=CC2C1(C)CCC1=COC=C1	2650.7	Semi standard non polar	33892256
Cascarillone,1TBDMS,isomer #1	CC1CCC2(C)C(C)CC(O[Si](C)(C)C(C)(C)C)=CC2C1(C)CCC1=COC=C1	2590.3	Standard non polar	33892256
Cascarillone,1TBDMS,isomer #2	CC1C=C(O[Si](C)(C)C(C)(C)C)CC2C1(C)CCC(C)C2(C)CCC1=COC=C1	2627.6	Semi standard non polar	33892256
Cascarillone,1TBDMS,isomer #2	CC1C=C(O[Si](C)(C)C(C)(C)C)CC2C1(C)CCC(C)C2(C)CCC1=COC=C1	2596.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cascarillone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0909-1190000000-59c0c4c7c5b3ee1447b0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cascarillone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Cascarillone 10V, Positive-QTOF	splash10-0udi-0169000000-12a15e5ccab10b8000cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascarillone 20V, Positive-QTOF	splash10-0fz0-1291000000-a984397bb633df92641e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascarillone 40V, Positive-QTOF	splash10-0a4i-2490000000-d64993c1094bc1d99847	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascarillone 10V, Negative-QTOF	splash10-0udi-0009000000-2ef42e3b91639c82a451	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascarillone 20V, Negative-QTOF	splash10-0udi-0039000000-0cd0e01c51db9cbed606	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascarillone 40V, Negative-QTOF	splash10-0aor-3090000000-6288535c0a280844a3ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascarillone 10V, Positive-QTOF	splash10-0udi-0179000000-71684291a17e99701273	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascarillone 20V, Positive-QTOF	splash10-0fer-1290000000-865d5020489a5016923c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascarillone 40V, Positive-QTOF	splash10-0g4i-7930000000-eda00db055352f49a273	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascarillone 10V, Negative-QTOF	splash10-0udi-0009000000-16d58525184e918518fa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascarillone 20V, Negative-QTOF	splash10-0udi-0029000000-30360cbe47e61278d179	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cascarillone 40V, Negative-QTOF	splash10-0f7k-3092000000-0dd9f831241350535b38	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB015775

KNApSAcK ID

C00054316

Chemspider ID

35014262

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15627500

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1771181

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 Cascarillone (HMDB0036826)

MOL for HMDB0036826 (Cascarillone)

3D MOL for HMDB0036826 (Cascarillone)

3D SDF for HMDB0036826 (Cascarillone)

3D-SDF for HMDB0036826 (Cascarillone)

PDB for HMDB0036826 (Cascarillone)

3D PDB for HMDB0036826 (Cascarillone)

SMILES for HMDB0036826 (Cascarillone)

INCHI for HMDB0036826 (Cascarillone)

Structure for HMDB0036826 (Cascarillone)

3D Structure for HMDB0036826 (Cascarillone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra