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Showing metabocard for (-)-Sabinene (HMDB0034928)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:51:35 UTC
Update Date2022-03-07 02:54:17 UTC
HMDB IDHMDB0034928
Secondary Accession Numbers
  • HMDB34928
Metabolite Identification
Common Name(-)-Sabinene
DescriptionSabinene (CAS: 3387-41-5) belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Thus, sabinene is considered to be an isoprenoid lipid molecule. Sabinene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. (-)-Sabinene is found in herbs and spices and is a constituent of Laurus nobilis (bay laurel).
Structure
Data?1583786216
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034928 ((-)-Sabinene)


  Mrv0541 02241217292D          

 10 11  0  0  0  0            999 V2000
    0.0969    0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8114    1.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259    0.7990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8114   -0.4384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0970   -0.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083   -0.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8114    2.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -1.6509    0.0000 C   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
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  6  0  0  0
  3  6  1  6  0  0  0
  2  7  2  0  0  0  0
  4  8  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034928 ((-)-Sabinene)

HMDB0034928
     RDKit          3D
(-)-Sabinene
 26 27  0  0  0  0  0  0  0  0999 V2000
    3.1688   -0.0314    0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667    0.1330    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393    1.1336   -0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388    1.3285   -0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2342    0.0004   -0.4419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6698   -0.0512   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119    0.8083    1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128   -1.4204    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514   -1.2448   -1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289   -0.6722    0.3333 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2480   -0.7944    1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0409    0.5989    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674    0.7940   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976    2.1263   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0791    1.6818   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517    2.0410    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528    0.3909   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6447    0.3046    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701    1.8042    1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1088    0.9392    1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2550   -1.3332    0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651   -1.9588   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873   -1.9867    0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9832   -1.1671   -1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323   -2.1767   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.2478    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10  2  1  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  1
M  END
Download

3D SDF for HMDB0034928 ((-)-Sabinene)


  Mrv0541 02241217292D          

 10 11  0  0  0  0            999 V2000
    0.0969    0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8114    1.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259    0.7990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8114   -0.4384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0970   -0.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083   -0.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8114    2.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -1.6509    0.0000 C   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
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  6  0  0  0
  3  6  1  6  0  0  0
  2  7  2  0  0  0  0
  4  8  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034928

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)[C@]12C[C@H]1C(=C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m0/s1

> <INCHI_KEY>
NDVASEGYNIMXJL-UWVGGRQHSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.234

> <EXACT_MASS>
136.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.245890195953077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.859595116666666

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
43.64979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-sabinene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034928 ((-)-Sabinene)

HMDB0034928
     RDKit          3D
(-)-Sabinene
 26 27  0  0  0  0  0  0  0  0999 V2000
    3.1688   -0.0314    0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667    0.1330    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393    1.1336   -0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388    1.3285   -0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2342    0.0004   -0.4419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6698   -0.0512   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119    0.8083    1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128   -1.4204    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514   -1.2448   -1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289   -0.6722    0.3333 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2480   -0.7944    1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0409    0.5989    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674    0.7940   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976    2.1263   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0791    1.6818   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517    2.0410    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528    0.3909   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6447    0.3046    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701    1.8042    1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1088    0.9392    1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2550   -1.3332    0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651   -1.9588   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873   -1.9867    0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9832   -1.1671   -1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323   -2.1767   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.2478    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10  2  1  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  1
M  END
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PDB for HMDB0034928 ((-)-Sabinene)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.181   1.492   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.515   2.261   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.848   1.491   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.515  -0.818   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.181  -0.048   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.002  -0.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.515   3.801   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.462  -2.357   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.769  -3.172   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.103  -3.082   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4    6                                                  
CONECT    4    5    3    6    8                                             
CONECT    5    4    1                                                       
CONECT    6    4    3                                                       
CONECT    7    2                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0034928 ((-)-Sabinene)

COMPND    HMDB0034928
HETATM    1  C1  UNL     1       3.169  -0.031   0.884  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.067   0.133   0.185  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.839   1.134  -0.872  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.339   1.328  -0.801  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.234   0.000  -0.442  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.670  -0.051  -0.082  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.012   0.808   1.122  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.213  -1.420   0.153  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.351  -1.245  -1.002  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.829  -0.672   0.333  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.248  -0.794   1.643  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.041   0.599   0.720  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.167   0.794  -1.875  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.298   2.126  -0.650  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.079   1.682  -1.764  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.152   2.041   0.028  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.253   0.391  -0.940  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.645   0.305   2.039  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.570   1.804   1.091  1.00  0.00           H  
HETATM   20  H10 UNL     1      -3.109   0.939   1.219  1.00  0.00           H  
HETATM   21  H11 UNL     1      -3.255  -1.333   0.519  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.265  -1.959  -0.818  1.00  0.00           H  
HETATM   23  H13 UNL     1      -1.587  -1.987   0.876  1.00  0.00           H  
HETATM   24  H14 UNL     1       0.983  -1.167  -1.885  1.00  0.00           H  
HETATM   25  H15 UNL     1      -0.232  -2.177  -0.922  1.00  0.00           H  
HETATM   26  H16 UNL     1       0.641  -1.248   1.240  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3   10
CONECT    3    4   13   14
CONECT    4    5   15   16
CONECT    5    6    9   10
CONECT    6    7    8   17
CONECT    7   18   19   20
CONECT    8   21   22   23
CONECT    9   10   24   25
CONECT   10   26
END
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SMILES for HMDB0034928 ((-)-Sabinene)

CC(C)[C@]12C[C@H]1C(=C)CC2
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INCHI for HMDB0034928 ((-)-Sabinene)

InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(1S,5S)-1-Isopropyl-4-methylenebicyclo[3.1.0]hexaneChEBI
(1S,5S)-SabineneChEBI
(-)-SabineneHMDB
(1S,5S)-4-Methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexaneHMDB
(1S,5S)-Thuj-4(10)-eneHMDB
(-)-4(10)-ThujeneHMDB
(1S,5S)-(-)-SabineneHMDB
(1S,5S)-4-Methylene-1-(1-methylethyl)bicyclo[3.1.0]hexaneHMDB
1-Isopropyl-4-methylenebicyclo[3.1.0]hexaneHMDB
4(10)-ThujeneHMDB
4-Methylene-1-(1-methylethyl)bicyclo[3.1.0]hexaneHMDB
SabeneneHMDB
SabinenHMDB
SabineneHMDB
Chemical FormulaC10H16
Average Molecular Weight136.234
Monoisotopic Molecular Weight136.125200512
IUPAC Name(1S,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane
Traditional Name(-)-sabinene
CAS Registry Number10408-16-9
SMILES
CC(C)[C@]12C[C@H]1C(=C)CC2
InChI Identifier
InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m0/s1
InChI KeyNDVASEGYNIMXJL-UWVGGRQHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Bicyclic monoterpenoid
  • Thujane monoterpenoid
  • Branched unsaturated hydrocarbon
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point164.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility2.49 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.940 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.064 g/LALOGPS
logP3.04ALOGPS
logP2.86ChemAxon
logS-3.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.65 m³·mol⁻¹ChemAxon
Polarizability17.25 ųChemAxon
Number of Rings2ChemAxon
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]+133.62631661259
DarkChem[M-H]-129.45831661259
DeepCCS[M-2H]-167.12430932474
DeepCCS[M+Na]+141.69130932474
AllCCS[M+H]+128.832859911
AllCCS[M+H-H2O]+124.332859911
AllCCS[M+NH4]+133.032859911
AllCCS[M+Na]+134.232859911
AllCCS[M-H]-134.332859911
AllCCS[M+Na-2H]-135.732859911
AllCCS[M+HCOO]-137.432859911

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, 2022.4.88 minutes32390414
Predicted by Siyang on May 30, 202217.5559 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.64 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid30.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2132.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid661.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid240.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid409.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid359.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid648.6 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 Acid788.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)231.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1373.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid449.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1485.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid499.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid469.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate505.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA604.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water27.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(-)-SabineneCC(C)[C@]12C[C@H]1C(=C)CC21080.4Standard polar33892256
(-)-SabineneCC(C)[C@]12C[C@H]1C(=C)CC2974.3Standard non polar33892256
(-)-SabineneCC(C)[C@]12C[C@H]1C(=C)CC2963.9Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013517
KNApSAcK IDC00011053
Chemspider ID9226873
KEGG Compound IDC20242
BioCyc IDCPD-14012
BiGG IDNot Available
Wikipedia LinkSabinene
METLIN IDNot Available
PubChem Compound11051711
PDB IDSNE
ChEBI ID50028
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1552791
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.