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Showing metabocard for beta-Phellandrene (HMDB0036081)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 21:09:02 UTC
Update Date2022-03-07 02:54:46 UTC
HMDB IDHMDB0036081
Secondary Accession Numbers
  • HMDB36081
Metabolite Identification
Common Namebeta-Phellandrene
Descriptionbeta-Phellandrene is found in allspice. beta-Phellandrene is widely distributed in essential oils (Angelica, Eucalyptus, Lavandula, Mentha, Pinus species). beta-Phellandrene is a flavour ingredient.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?1563862818
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036081 (beta-Phellandrene)

Phellandrene-beta
  Mrv1572001071617092D          
  Marvin  05280809592D          
 10 10  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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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    1.6500    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   -1.6500    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
  2  1  1  0  0  0  0
  2  7  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  9  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036081 (beta-Phellandrene)

HMDB0036081
     RDKit          3D
beta-Phellandrene
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.5011   -0.0867    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995   -0.0593    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.0394    0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   -1.2752    0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348   -0.5721   -0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986    0.1824   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5076    1.2254    0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8157   -0.7273    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477    0.2621   -1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.9844   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0489   -0.8198    0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195    0.6569   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7513   -1.5877    1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4927   -2.0047    1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843   -1.3825   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265    0.6894   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413    1.3692    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847    2.2317    0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207    0.9609    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390   -0.9224    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7763   -0.2017   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422   -1.6750   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268    0.9776   -2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629   -0.4222   -2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733    1.4654   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570    1.7703    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
M  END
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3D SDF for HMDB0036081 (beta-Phellandrene)

Phellandrene-beta
  Mrv1572001071617092D          
  Marvin  05280809592D          
 10 10  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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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    1.6500    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   -1.6500    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
  2  1  1  0  0  0  0
  2  7  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  9  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036081

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1CCC(=C)C=C1

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

> <INCHI_KEY>
LFJQCDVYDGGFCH-UHFFFAOYSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.238

> <EXACT_MASS>
136.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.46213382128086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylidene-6-(propan-2-yl)cyclohex-1-ene

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
3.263470476333333

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
46.746900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β phellandrene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036081 (beta-Phellandrene)

HMDB0036081
     RDKit          3D
beta-Phellandrene
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.5011   -0.0867    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995   -0.0593    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.0394    0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   -1.2752    0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348   -0.5721   -0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986    0.1824   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5076    1.2254    0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8157   -0.7273    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477    0.2621   -1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.9844   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0489   -0.8198    0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195    0.6569   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7513   -1.5877    1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4927   -2.0047    1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843   -1.3825   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265    0.6894   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413    1.3692    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847    2.2317    0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207    0.9609    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390   -0.9224    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7763   -0.2017   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422   -1.6750   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268    0.9776   -2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629   -0.4222   -2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733    1.4654   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570    1.7703    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
M  END
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PDB for HMDB0036081 (beta-Phellandrene)

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Phellandrene-beta                                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   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   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -3.850   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       1.334  -3.850   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    7    3                                                  
CONECT    3    2    4                                                       
CONECT    4    3    6                                                       
CONECT    5    1    6                                                       
CONECT    6    5    4    9                                                  
CONECT    7    2                                                            
CONECT    8    9                                                            
CONECT    9    6    8   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0036081 (beta-Phellandrene)

COMPND    HMDB0036081
HETATM    1  C1  UNL     1       3.501  -0.087   0.418  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.199  -0.059   0.305  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.356  -1.039   0.964  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.135  -1.275   0.524  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.435  -0.572  -0.640  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.699   0.182  -0.290  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.508   1.225   0.759  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.816  -0.727   0.117  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.548   0.262  -1.397  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.539   0.984  -0.509  1.00  0.00           C  
HETATM   11  H1  UNL     1       4.049  -0.820   0.995  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.119   0.657  -0.084  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.751  -1.588   1.842  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.493  -2.005   1.015  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.784  -1.382  -1.351  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.027   0.689  -1.242  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.441   1.369   1.378  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.285   2.232   0.351  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.721   0.961   1.505  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.839  -0.922   1.215  1.00  0.00           H  
HETATM   21  H11 UNL     1      -3.776  -0.202  -0.108  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.842  -1.675  -0.445  1.00  0.00           H  
HETATM   23  H13 UNL     1      -0.027   0.978  -2.029  1.00  0.00           H  
HETATM   24  H14 UNL     1       1.163  -0.422  -2.041  1.00  0.00           H  
HETATM   25  H15 UNL     1       2.273   1.465  -1.217  1.00  0.00           H  
HETATM   26  H16 UNL     1       1.057   1.770   0.115  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3   10
CONECT    3    4    4   13
CONECT    4    5   14
CONECT    5    6    9   15
CONECT    6    7    8   16
CONECT    7   17   18   19
CONECT    8   20   21   22
CONECT    9   10   23   24
CONECT   10   25   26
END
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SMILES for HMDB0036081 (beta-Phellandrene)

CC(C)C1CCC(=C)C=C1
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INCHI for HMDB0036081 (beta-Phellandrene)

InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-p-MenthadieneChEBI
3-Isopropyl-6-methylene-1-cyclohexeneChEBI
3-Methylene-6-(1-methylethyl)cyclohexeneChEBI
4-Isopropyl-1-methylene-2-cyclohexeneChEBI
beta-PhellandrenChEBI
b-PhellandrenGenerator
Β-phellandrenGenerator
b-PhellandreneGenerator
Β-phellandreneGenerator
3-Isopropyl-6-methylenecyclohexeneHMDB
3-Methylene-6-(1-methylethyl)-cyclohexeneHMDB
3-Methylidene-6-(propan-2-yl)cyclohex-1-eneHMDB
beta -PhellandreneHMDB
beta-Phellandrene, (-)-isomerMeSH, HMDB
beta-Phellandrene, (+-)-isomerMeSH, HMDB
Chemical FormulaC10H16
Average Molecular Weight136.238
Monoisotopic Molecular Weight136.125200515
IUPAC Name3-methylidene-6-(propan-2-yl)cyclohex-1-ene
Traditional Nameβ phellandrene
CAS Registry Number555-10-2
SMILES
CC(C)C1CCC(=C)C=C1
InChI Identifier
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3
InChI KeyLFJQCDVYDGGFCH-UHFFFAOYSA-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
  • Cycloalkene
  • 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
Industrial applicationBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point171.00 to 174.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2.45 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.386 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.034 g/LALOGPS
logP3.98ALOGPS
logP3.26ChemAxon
logS-3.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.75 m³·mol⁻¹ChemAxon
Polarizability17.46 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]+131.40131661259
DarkChem[M-H]-127.32231661259
DeepCCS[M+H]+134.82430932474
DeepCCS[M-H]-130.99530932474
DeepCCS[M-2H]-168.56830932474
DeepCCS[M+Na]+144.10730932474
AllCCS[M+H]+127.632859911
AllCCS[M+H-H2O]+122.932859911
AllCCS[M+NH4]+132.032859911
AllCCS[M+Na]+133.232859911
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, 2022.6.13 minutes32390414
Predicted by Siyang on May 30, 202220.0105 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.32 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2316.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid756.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid284.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid515.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid382.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid803.8 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 Acid831.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)331.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1623.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid569.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1546.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid594.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid497.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate639.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA654.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water25.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
beta-PhellandreneCC(C)C1CCC(=C)C=C11177.3Standard polar33892256
beta-PhellandreneCC(C)C1CCC(=C)C=C11035.2Standard non polar33892256
beta-PhellandreneCC(C)C1CCC(=C)C=C11008.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - beta-Phellandrene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-2df835d06041235370222017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Phellandrene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Phellandrene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Phellandrene 10V, Positive-QTOFsplash10-000i-2900000000-6d97b702f68089325b492015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Phellandrene 20V, Positive-QTOFsplash10-000i-9600000000-80f49110274d887493162015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Phellandrene 40V, Positive-QTOFsplash10-0uxr-9100000000-5ff20293c7eb487d1e1b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Phellandrene 10V, Negative-QTOFsplash10-000i-0900000000-2950ad058f77d7bc9f762015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Phellandrene 20V, Negative-QTOFsplash10-000i-0900000000-bea946057a96dd30e2142015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Phellandrene 40V, Negative-QTOFsplash10-014r-6900000000-f9123973a631673e98852015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Phellandrene 10V, Positive-QTOFsplash10-000j-9500000000-9054c1e940b7e2523fc62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Phellandrene 20V, Positive-QTOFsplash10-000x-9100000000-2840ace0787e7be760832021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Phellandrene 40V, Positive-QTOFsplash10-0f6x-9000000000-788626760da3cd4433502021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Phellandrene 10V, Negative-QTOFsplash10-000i-0900000000-a013b4ae27f975ab56212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Phellandrene 20V, Negative-QTOFsplash10-000i-0900000000-a013b4ae27f975ab56212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Phellandrene 40V, Negative-QTOFsplash10-00kf-9300000000-24aa02d1330c72611fdb2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
  • Saliva
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)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Female
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
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
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
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 IDFDB014917
KNApSAcK IDC00010872
Chemspider ID10669
KEGG Compound IDC19818
BioCyc IDBeta-phellandrene
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11142
PDB IDNot Available
ChEBI ID48741
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1103551
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.