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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:21:52 UTC

Update Date

2022-03-07 02:56:21 UTC

HMDB ID

HMDB0039827

Secondary Accession Numbers

HMDB39827

Metabolite Identification

Common Name

Serratol

Description

Serratol belongs to the class of organic compounds known as cembrane diterpenoids. These are diterpenoids with a structure based a cembrane skeleton, which is characterized by the presence of an isopropyl group at C-1 and by three symmetrically disposed methyl groups a the t C-4, -8 and -12 positions. Based on a literature review a small amount of articles have been published on Serratol.

Structure

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

HMDB0039827
     RDKit          3D
Serratol
 55 55  0  0  0  0  0  0  0  0999 V2000
    4.1814    0.9876    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903    0.3965   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290   -0.8663   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530   -1.4372   -1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3414   -2.6951   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5486   -2.5449    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -2.9523    1.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6644   -2.0624    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158   -1.6516   -0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198   -0.2446   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258    0.4673   -1.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683   -0.3894   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238    0.9372    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1714   -1.2737   -1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073    0.5234    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818    1.9659    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270    2.4043    0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643    2.8199    2.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023    2.4306    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    2.0350   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8376    1.2296   -1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4947    1.9940    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1142    0.3929    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    1.0300    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736   -1.4590    0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -0.6951   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932   -1.7171   -1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243   -3.0923   -1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520   -3.4499   -0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581   -2.1394    2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271   -3.8375    2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1704   -3.3318    1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482   -1.9545    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244   -2.3191   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828   -1.7639   -1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302   -0.0632   -2.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733   -0.9413    0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8715    1.2750    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6613    1.7036   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1067    0.8080   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531   -2.2984   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1817   -0.8258   -1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7579   -1.3591   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6777    0.4008    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923    0.0370    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624    2.5056    0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340    2.2862   -0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847    3.4130    2.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8707    3.5307    2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668    1.9661    3.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    2.7579    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    1.5799   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231    2.9881   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6188    0.5869   -2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    1.9120   -1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21  2  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
M  END


  Mrv0541 05061311252D          

 21 21  0  0  0  0            999 V2000
    1.4916    2.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843   -2.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880    0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1641    0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1733   -1.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935   -1.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807   -1.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678   -0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991    0.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917    0.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788    1.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    1.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954    0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696    0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872    2.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18  4  1  0  0  0  0
 18 10  1  0  0  0  0
 18 12  2  0  0  0  0
 19  5  1  0  0  0  0
 19 11  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039827

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1(O)CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O/c1-16(2)20(21)14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,16,21H,6-7,9-10,13-15H2,1-5H3/b17-8-,18-12-,19-11-

> <INCHI_KEY>
ZVWXZFYWLABNOW-XBMWAWDJSA-N

> <FORMULA>
C20H34O

> <MOLECULAR_WEIGHT>
290.4834

> <EXACT_MASS>
290.26096571

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
36.21211300025363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z,7Z,11Z)-4,8,12-trimethyl-1-(propan-2-yl)cyclotetradeca-3,7,11-trien-1-ol

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
5.6496335176666665

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.41260688476668317

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
95.9131

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,7Z,11Z)-1-isopropyl-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0039827
     RDKit          3D
Serratol
 55 55  0  0  0  0  0  0  0  0999 V2000
    4.1814    0.9876    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903    0.3965   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290   -0.8663   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530   -1.4372   -1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3414   -2.6951   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5486   -2.5449    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -2.9523    1.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6644   -2.0624    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158   -1.6516   -0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198   -0.2446   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258    0.4673   -1.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683   -0.3894   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238    0.9372    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1714   -1.2737   -1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073    0.5234    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818    1.9659    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270    2.4043    0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643    2.8199    2.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023    2.4306    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    2.0350   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8376    1.2296   -1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4947    1.9940    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1142    0.3929    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    1.0300    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736   -1.4590    0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -0.6951   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932   -1.7171   -1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243   -3.0923   -1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520   -3.4499   -0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581   -2.1394    2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271   -3.8375    2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1704   -3.3318    1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482   -1.9545    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244   -2.3191   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828   -1.7639   -1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302   -0.0632   -2.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733   -0.9413    0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8715    1.2750    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6613    1.7036   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1067    0.8080   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531   -2.2984   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1817   -0.8258   -1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7579   -1.3591   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6777    0.4008    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923    0.0370    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624    2.5056    0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340    2.2862   -0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847    3.4130    2.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8707    3.5307    2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668    1.9661    3.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    2.7579    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    1.5799   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231    2.9881   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6188    0.5869   -2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    1.9120   -1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21  2  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  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       2.784   5.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.799   3.220   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.704  -4.656   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.844   1.110   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.773   1.110   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.485  -1.239   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.923  -2.521   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.855  -2.734   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.444  -2.093   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.005  -0.812   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.033  -1.453   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.745   1.751   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184   0.469   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.225   1.323   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.814   1.964   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.306   3.538   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.334  -3.161   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.365   0.683   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.663   0.042   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.334   2.391   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.709   3.885   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5   19                                                            
CONECT    6    8   10                                                       
CONECT    7    9   11                                                       
CONECT    8    6   17                                                       
CONECT    9    7   17                                                       
CONECT   10    6   18                                                       
CONECT   11    7   19                                                       
CONECT   12   14   18                                                       
CONECT   13   15   19                                                       
CONECT   14   12   20                                                       
CONECT   15   13   20                                                       
CONECT   16    1    2   20                                                  
CONECT   17    3    8    9                                                  
CONECT   18    4   10   12                                                  
CONECT   19    5   11   13                                                  
CONECT   20   14   15   16   21                                             
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0039827
HETATM    1  C1  UNL     1       4.181   0.988   0.884  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.290   0.397  -0.158  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.929  -0.866  -0.059  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.053  -1.437  -1.089  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.341  -2.695  -0.672  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.549  -2.545   0.564  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.152  -2.952   1.893  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.664  -2.062   0.477  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.316  -1.652  -0.756  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.920  -0.245  -0.603  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.826   0.467  -1.775  1.00  0.00           O  
HETATM   12  C11 UNL     1      -3.368  -0.389  -0.127  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.024   0.937   0.038  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.171  -1.274  -1.021  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.207   0.523   0.483  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.982   1.966   0.211  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.227   2.404   0.950  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.064   2.820   2.401  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.402   2.431   0.364  1.00  0.00           C  
HETATM   20  C19 UNL     1       1.584   2.035  -1.026  1.00  0.00           C  
HETATM   21  C20 UNL     1       2.838   1.230  -1.270  1.00  0.00           C  
HETATM   22  H1  UNL     1       4.495   1.994   0.585  1.00  0.00           H  
HETATM   23  H2  UNL     1       5.114   0.393   0.994  1.00  0.00           H  
HETATM   24  H3  UNL     1       3.623   1.030   1.860  1.00  0.00           H  
HETATM   25  H4  UNL     1       3.274  -1.459   0.761  1.00  0.00           H  
HETATM   26  H5  UNL     1       1.294  -0.695  -1.317  1.00  0.00           H  
HETATM   27  H6  UNL     1       2.693  -1.717  -1.949  1.00  0.00           H  
HETATM   28  H7  UNL     1       0.724  -3.092  -1.475  1.00  0.00           H  
HETATM   29  H8  UNL     1       2.152  -3.450  -0.467  1.00  0.00           H  
HETATM   30  H9  UNL     1       1.058  -2.139   2.609  1.00  0.00           H  
HETATM   31  H10 UNL     1       0.527  -3.838   2.210  1.00  0.00           H  
HETATM   32  H11 UNL     1       2.170  -3.332   1.760  1.00  0.00           H  
HETATM   33  H12 UNL     1      -1.248  -1.955   1.404  1.00  0.00           H  
HETATM   34  H13 UNL     1      -2.224  -2.319  -0.876  1.00  0.00           H  
HETATM   35  H14 UNL     1      -0.783  -1.764  -1.690  1.00  0.00           H  
HETATM   36  H15 UNL     1      -2.030  -0.063  -2.587  1.00  0.00           H  
HETATM   37  H16 UNL     1      -3.273  -0.941   0.856  1.00  0.00           H  
HETATM   38  H17 UNL     1      -3.872   1.275   1.081  1.00  0.00           H  
HETATM   39  H18 UNL     1      -3.661   1.704  -0.656  1.00  0.00           H  
HETATM   40  H19 UNL     1      -5.107   0.808  -0.193  1.00  0.00           H  
HETATM   41  H20 UNL     1      -4.353  -2.298  -0.582  1.00  0.00           H  
HETATM   42  H21 UNL     1      -5.182  -0.826  -1.122  1.00  0.00           H  
HETATM   43  H22 UNL     1      -3.758  -1.359  -2.047  1.00  0.00           H  
HETATM   44  H23 UNL     1      -1.678   0.401   1.471  1.00  0.00           H  
HETATM   45  H24 UNL     1      -0.192   0.037   0.581  1.00  0.00           H  
HETATM   46  H25 UNL     1      -1.862   2.506   0.693  1.00  0.00           H  
HETATM   47  H26 UNL     1      -1.034   2.286  -0.835  1.00  0.00           H  
HETATM   48  H27 UNL     1      -0.885   3.413   2.446  1.00  0.00           H  
HETATM   49  H28 UNL     1       0.871   3.531   2.696  1.00  0.00           H  
HETATM   50  H29 UNL     1       0.067   1.966   3.077  1.00  0.00           H  
HETATM   51  H30 UNL     1       2.255   2.758   0.936  1.00  0.00           H  
HETATM   52  H31 UNL     1       0.697   1.580  -1.516  1.00  0.00           H  
HETATM   53  H32 UNL     1       1.723   2.988  -1.630  1.00  0.00           H  
HETATM   54  H33 UNL     1       2.619   0.587  -2.174  1.00  0.00           H  
HETATM   55  H34 UNL     1       3.655   1.912  -1.645  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    3   21
CONECT    3    4   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7    8    8
CONECT    7   30   31   32
CONECT    8    9   33
CONECT    9   10   34   35
CONECT   10   11   12   15
CONECT   11   36
CONECT   12   13   14   37
CONECT   13   38   39   40
CONECT   14   41   42   43
CONECT   15   16   44   45
CONECT   16   17   46   47
CONECT   17   18   19   19
CONECT   18   48   49   50
CONECT   19   20   51
CONECT   20   21   52   53
CONECT   21   54   55
END

HMDB0039827
     RDKit          3D
Serratol
 55 55  0  0  0  0  0  0  0  0999 V2000
    4.1814    0.9876    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903    0.3965   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290   -0.8663   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530   -1.4372   -1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3414   -2.6951   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5486   -2.5449    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -2.9523    1.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6644   -2.0624    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158   -1.6516   -0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198   -0.2446   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258    0.4673   -1.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683   -0.3894   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238    0.9372    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1714   -1.2737   -1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073    0.5234    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818    1.9659    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270    2.4043    0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643    2.8199    2.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023    2.4306    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    2.0350   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8376    1.2296   -1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4947    1.9940    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1142    0.3929    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    1.0300    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736   -1.4590    0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -0.6951   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932   -1.7171   -1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243   -3.0923   -1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520   -3.4499   -0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581   -2.1394    2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271   -3.8375    2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1704   -3.3318    1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482   -1.9545    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244   -2.3191   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828   -1.7639   -1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302   -0.0632   -2.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733   -0.9413    0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8715    1.2750    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6613    1.7036   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1067    0.8080   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531   -2.2984   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1817   -0.8258   -1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7579   -1.3591   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6777    0.4008    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923    0.0370    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624    2.5056    0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340    2.2862   -0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847    3.4130    2.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8707    3.5307    2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668    1.9661    3.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    2.7579    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    1.5799   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231    2.9881   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6188    0.5869   -2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    1.9120   -1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21  2  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cembrenol	HMDB
Serratol	MeSH

Chemical Formula

C₂₀H₃₄O

Average Molecular Weight

290.4834

Monoisotopic Molecular Weight

290.26096571

IUPAC Name

(3Z,7Z,11Z)-4,8,12-trimethyl-1-(propan-2-yl)cyclotetradeca-3,7,11-trien-1-ol

Traditional Name

(3Z,7Z,11Z)-1-isopropyl-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-ol

CAS Registry Number

67814-27-1

SMILES

CC(C)C1(O)CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/C1

InChI Identifier

InChI=1S/C20H34O/c1-16(2)20(21)14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,16,21H,6-7,9-10,13-15H2,1-5H3/b17-8-,18-12-,19-11-

InChI Key

ZVWXZFYWLABNOW-XBMWAWDJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cembrane diterpenoids. These are diterpenoids with a structure based a cembrane skeleton, which is characterized by the presence of an isopropyl group at C-1 and by three symmetrically disposed methyl groups a the t C-4, -8 and -12 positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Cembrane diterpenoids

Alternative Parents

Substituents

Cembrane diterpenoid
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0039827)
Cell membrane (HMDB: HMDB0039827)

Cellular substructure

Extracellular (HMDB: HMDB0039827)
Membrane (HMDB: HMDB0039827)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039827)

Source

Endogenous

Endogenous (HMDB: HMDB0039827)

Plant

Plant (HMDB: HMDB0039827)

Animal

Animal (HMDB: HMDB0039827)

Exogenous

Food

Food (HMDB: HMDB0039827)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039827)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039827)

Cellular process

Cell signaling (HMDB: HMDB0039827)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039827)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039827)

Nutrient

Nutrient (HMDB: HMDB0039827)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039827)

Emulsifier (HMDB: HMDB0039827)

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	0.0077 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	0.0074 g/L	ALOGPS
logP	6.11	ALOGPS
logP	5.65	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-0.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	95.91 m³·mol⁻¹	ChemAxon
Polarizability	36.21 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	169.669	31661259
DarkChem	[M-H]-	165.975	31661259
DeepCCS	[M+H]+	186.507	30932474
DeepCCS	[M-H]-	184.149	30932474
DeepCCS	[M-2H]-	217.068	30932474
DeepCCS	[M+Na]+	192.6	30932474
AllCCS	[M+H]+	174.5	32859911
AllCCS	[M+H-H2O]+	171.2	32859911
AllCCS	[M+NH4]+	177.6	32859911
AllCCS	[M+Na]+	178.5	32859911
AllCCS	[M-H]-	183.1	32859911
AllCCS	[M+Na-2H]-	183.9	32859911
AllCCS	[M+HCOO]-	184.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Serratol	CC(C)C1(O)CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/C1	2667.6	Standard polar	33892256
Serratol	CC(C)C1(O)CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/C1	2062.6	Standard non polar	33892256
Serratol	CC(C)C1(O)CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/C1	2114.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Serratol,1TMS,isomer #1	C/C1=C/CC/C(C)=C\CC(O[Si](C)(C)C)(C(C)C)CC/C(C)=C\CC1	2250.6	Semi standard non polar	33892256
Serratol,1TBDMS,isomer #1	C/C1=C/CC/C(C)=C\CC(O[Si](C)(C)C(C)(C)C)(C(C)C)CC/C(C)=C\CC1	2492.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Serratol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-3090000000-7e70a5329a32793c17ad	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Serratol GC-MS (1 TMS) - 70eV, Positive	splash10-00rf-9014000000-ba94dd9beb3c7ad69fb3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Serratol 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 - Serratol 10V, Positive-QTOF	splash10-00dl-0090000000-6c9bb38ed652817bfd45	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serratol 20V, Positive-QTOF	splash10-00dl-1290000000-6db763bdd459fd867c4d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serratol 40V, Positive-QTOF	splash10-00y0-2960000000-d9fd67c94405830bb771	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serratol 10V, Negative-QTOF	splash10-000i-0090000000-16ed1ad103c5844ab685	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serratol 20V, Negative-QTOF	splash10-000i-0090000000-d48c30965699fdd740b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serratol 40V, Negative-QTOF	splash10-02mi-0190000000-3406dbd1fbb9898f1841	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serratol 10V, Positive-QTOF	splash10-0006-0090000000-b931371c1cc4c264fd87	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serratol 20V, Positive-QTOF	splash10-0006-0090000000-effedb46e1119019d423	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serratol 40V, Positive-QTOF	splash10-001i-1090000000-c2a2a9fb21760f4ab66f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serratol 10V, Negative-QTOF	splash10-000i-0090000000-e782630883d1b4130674	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serratol 20V, Negative-QTOF	splash10-000i-0090000000-7f11abc2e88a42595bf1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serratol 40V, Negative-QTOF	splash10-0002-0090000000-5cc25b7c94e2033a5044	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

FDB019480

KNApSAcK ID

C00055092

Chemspider ID

34998598

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101618281

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1568831

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 Serratol (HMDB0039827)

MOL for HMDB0039827 (Serratol)

3D MOL for HMDB0039827 (Serratol)

3D SDF for HMDB0039827 (Serratol)

3D-SDF for HMDB0039827 (Serratol)

PDB for HMDB0039827 (Serratol)

3D PDB for HMDB0039827 (Serratol)

SMILES for HMDB0039827 (Serratol)

INCHI for HMDB0039827 (Serratol)

Structure for HMDB0039827 (Serratol)

3D Structure for HMDB0039827 (Serratol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra