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Showing metabocard for (S)-alpha-Phellandrene (HMDB0034970)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 19:54:18 UTC
Update Date2022-03-07 02:54:18 UTC
HMDB IDHMDB0034970
Secondary Accession Numbers
  • HMDB34970
Metabolite Identification
Common Name(S)-alpha-Phellandrene
Description(S)-alpha-Phellandrene is found in ceylan cinnamon. (S)-alpha-Phellandrene is a flavouring agent. (S)-alpha-Phellandrene is a constituent of many essential oils including bitter fennel, elemi and ginger-grass oils. Oil of Ridolfia segetum is a major source (85%).Phellandrene is the name for a pair of organic compounds that have a similar molecular structure and similar chemical properties. alpha-Phellandrene and beta-phellandrene are cyclic monoterpenes and are double-bond isomers. The phellandrenes are used in fragrances because of their pleasing aromas. (Wikipedia
Structure
Data?1563862644
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034970 ((S)-alpha-Phellandrene)


  Mrv1652303202019012D          

 11 11  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  2  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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  6  0  0  0
M  END
Download

3D MOL for HMDB0034970 ((S)-alpha-Phellandrene)

HMDB0034970
     RDKit          3D
(S)-alpha-Phellandrene
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.6573    0.1011    0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2226   -0.0760    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137   -0.6212    1.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137   -0.8654    0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623   -0.4458   -0.3574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6859    0.4591   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448   -0.3595    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741    0.9962   -1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5232    0.1534   -1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.3497   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123   -0.9020    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.5490    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    0.8058    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758   -0.9064    2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676   -1.9497    1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707   -0.2324    1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -1.3985   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157    1.3117    0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715   -0.1964    1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7694   -0.0470    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6279   -1.4439    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745    0.2075   -2.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889    1.4149   -1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226    1.8229   -1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064    0.4775   -2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036    0.7955   -1.6356 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  1  0
  5  9  1  0
  9 10  2  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  6
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
M  END
Download

3D SDF for HMDB0034970 ((S)-alpha-Phellandrene)


  Mrv1652303202019012D          

 11 11  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  2  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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0034970

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(CC=C(C)C=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m0/s1

> <INCHI_KEY>
OGLDWXZKYODSOB-JTQLQIEISA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.234

> <EXACT_MASS>
136.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.14151306789934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-2-methyl-5-(propan-2-yl)cyclohexa-1,3-diene

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
3.2055368060000005

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
47.8194

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-α-phellandrene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034970 ((S)-alpha-Phellandrene)

HMDB0034970
     RDKit          3D
(S)-alpha-Phellandrene
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.6573    0.1011    0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2226   -0.0760    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137   -0.6212    1.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137   -0.8654    0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623   -0.4458   -0.3574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6859    0.4591   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448   -0.3595    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741    0.9962   -1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5232    0.1534   -1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.3497   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123   -0.9020    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.5490    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    0.8058    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758   -0.9064    2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676   -1.9497    1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707   -0.2324    1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -1.3985   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157    1.3117    0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715   -0.1964    1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7694   -0.0470    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6279   -1.4439    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745    0.2075   -2.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889    1.4149   -1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226    1.8229   -1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064    0.4775   -2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036    0.7955   -1.6356 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  1  0
  5  9  1  0
  9 10  2  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  6
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
M  END
Download

PDB for HMDB0034970 ((S)-alpha-Phellandrene)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
CONECT    1    2    7    8   11                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    1                                                       
CONECT    8    1    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    1                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0034970 ((S)-alpha-Phellandrene)

COMPND    HMDB0034970
HETATM    1  C1  UNL     1       3.657   0.101   0.770  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.223  -0.076   0.361  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.414  -0.621   1.228  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.014  -0.865   0.991  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.462  -0.446  -0.357  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.686   0.459  -0.178  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.745  -0.360   0.530  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.174   0.996  -1.487  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.523   0.153  -1.245  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.786   0.350  -0.964  1.00  0.00           C  
HETATM   11  H1  UNL     1       4.112  -0.902   0.801  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.675   0.549   1.784  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.175   0.806   0.097  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.876  -0.906   2.201  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.268  -1.950   1.207  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.571  -0.232   1.767  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.862  -1.398  -0.863  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.416   1.312   0.479  1.00  0.00           H  
HETATM   19  H9  UNL     1      -2.671  -0.196   1.629  1.00  0.00           H  
HETATM   20  H10 UNL     1      -3.769  -0.047   0.201  1.00  0.00           H  
HETATM   21  H11 UNL     1      -2.628  -1.444   0.352  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.174   0.208  -2.271  1.00  0.00           H  
HETATM   23  H13 UNL     1      -3.189   1.415  -1.324  1.00  0.00           H  
HETATM   24  H14 UNL     1      -1.523   1.823  -1.828  1.00  0.00           H  
HETATM   25  H15 UNL     1       0.206   0.477  -2.243  1.00  0.00           H  
HETATM   26  H16 UNL     1       2.504   0.795  -1.636  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3   10
CONECT    3    4   14
CONECT    4    5   15   16
CONECT    5    6    9   17
CONECT    6    7    8   18
CONECT    7   19   20   21
CONECT    8   22   23   24
CONECT    9   10   10   25
CONECT   10   26
END
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SMILES for HMDB0034970 ((S)-alpha-Phellandrene)

[H][C@]1(CC=C(C)C=C1)C(C)C
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INCHI for HMDB0034970 ((S)-alpha-Phellandrene)

InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(4S)-p-Mentha-1(6),2-dieneChEBI
(5S)-5-Isopropyl-2-methylcyclohexa-1,3-dieneChEBI
(S)-(+)-alpha-PhellandreneChEBI
(S)-(+)-a-PhellandreneGenerator
(S)-(+)-Α-phellandreneGenerator
(S)-a-PhellandreneGenerator
(S)-Α-phellandreneGenerator
(+)-alpha-PhellandreneHMDB
(4S)-P-Mentha-1,5-dieneHMDB
(5S)-2-Methyl-5-(propan-2-yl)cyclohexa-1,3-dieneHMDB
D-alpha-PhellandreneHMDB
(+)-a-PhellandreneGenerator
(+)-Α-phellandreneGenerator
Chemical FormulaC10H16
Average Molecular Weight136.234
Monoisotopic Molecular Weight136.125200512
IUPAC Name(5S)-2-methyl-5-(propan-2-yl)cyclohexa-1,3-diene
Traditional Name(+)-α-phellandrene
CAS Registry Number2243-33-6
SMILES
[H][C@]1(CC=C(C)C=C1)C(C)C
InChI Identifier
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m0/s1
InChI KeyOGLDWXZKYODSOB-JTQLQIEISA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMenthane monoterpenoids
Alternative Parents
Substituents
  • P-menthane monoterpenoid
  • Monocyclic monoterpenoid
  • Branched unsaturated hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point171.00 to 172.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility2.86 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.432 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP4.29ALOGPS
logP3.21ChemAxon
logS-3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.82 m³·mol⁻¹ChemAxon
Polarizability17.14 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+134.74931661259
DarkChem[M-H]-130.07631661259
DeepCCS[M+H]+138.43230932474
DeepCCS[M-H]-136.03630932474
DeepCCS[M-2H]-170.60130932474
DeepCCS[M+Na]+144.82130932474
AllCCS[M+H]+126.732859911
AllCCS[M+H-H2O]+122.032859911
AllCCS[M+NH4]+131.132859911
AllCCS[M+Na]+132.332859911
AllCCS[M-H]-134.032859911
AllCCS[M+Na-2H]-135.832859911
AllCCS[M+HCOO]-137.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.27 minutes32390414
Predicted by Siyang on May 30, 202219.1844 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.21 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2313.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid704.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid265.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid475.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid290.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid728.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid689.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)136.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1545.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid557.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1277.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid574.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid462.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate536.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA612.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water22.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(S)-alpha-Phellandrene[H][C@]1(CC=C(C)C=C1)C(C)C1130.6Standard polar33892256
(S)-alpha-Phellandrene[H][C@]1(CC=C(C)C=C1)C(C)C982.5Standard non polar33892256
(S)-alpha-Phellandrene[H][C@]1(CC=C(C)C=C1)C(C)C1011.9Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Female
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Female
Nonalcoholic fatty liver disease		 details
Associated Disorders and Diseases
Disease References
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013568
KNApSAcK IDNot Available
Chemspider ID391432
KEGG Compound IDC11391
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound443160
PDB IDNot Available
ChEBI ID367
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1374391
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.