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Showing metabocard for xi-Pinol (HMDB0038251)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:32:12 UTC
Update Date2023-02-21 17:26:24 UTC
HMDB IDHMDB0038251
Secondary Accession Numbers
  • HMDB38251
Metabolite Identification
Common Namexi-Pinol
Descriptionxi-Pinol belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. xi-Pinol has been detected, but not quantified in, citrus. This could make XI-pinol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on xi-Pinol.
Structure
Data?1677000384
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038251 (xi-Pinol)

  Mrv0541 02241211572D          

 11 12  0  0  0  0            999 V2000
   -0.3554    0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554   -0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706   -0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583    0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    0.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -1.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038251 (xi-Pinol)

HMDB0038251
     RDKit          3D
xi-Pinol
 27 28  0  0  0  0  0  0  0  0999 V2000
   -3.0906    0.7426    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8098    0.1204    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519   -1.0213    0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092   -1.5742    0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839   -0.9227   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271   -0.3884   -1.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825    0.7832   -0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993    1.1912    0.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    0.3777   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086    0.0979    1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618    1.0331   -1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040    1.2465   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405    1.5212    1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8673    0.0325    1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135   -1.5793    1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -1.5595    1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573   -2.6732    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -1.5591   -1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   -0.0854   -2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138   -1.1394   -1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895    1.5576   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739    0.8161    1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648   -0.9035    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492    0.1741    2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    1.1102   -2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687    0.5309   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    2.0711   -0.7385 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  7  2  1  0
  9  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

3D SDF for HMDB0038251 (xi-Pinol)

  Mrv0541 02241211572D          

 11 12  0  0  0  0            999 V2000
   -0.3554    0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554   -0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706   -0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583    0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    0.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -1.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038251

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CCC2CC1OC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-7-4-5-8-6-9(7)11-10(8,2)3/h4,8-9H,5-6H2,1-3H3

> <INCHI_KEY>
SKBXVAOMEVOTGJ-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.950018992051724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,7,7-trimethyl-6-oxabicyclo[3.2.1]oct-3-ene

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.1051900130000005

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.215516341723459

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
46.467299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pinol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038251 (xi-Pinol)

HMDB0038251
     RDKit          3D
xi-Pinol
 27 28  0  0  0  0  0  0  0  0999 V2000
   -3.0906    0.7426    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8098    0.1204    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519   -1.0213    0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092   -1.5742    0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839   -0.9227   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271   -0.3884   -1.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825    0.7832   -0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993    1.1912    0.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    0.3777   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086    0.0979    1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618    1.0331   -1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040    1.2465   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405    1.5212    1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8673    0.0325    1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135   -1.5793    1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -1.5595    1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573   -2.6732    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -1.5591   -1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   -0.0854   -2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138   -1.1394   -1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895    1.5576   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739    0.8161    1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648   -0.9035    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492    0.1741    2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    1.1102   -2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687    0.5309   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    2.0711   -0.7385 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  7  2  1  0
  9  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

PDB for HMDB0038251 (xi-Pinol)

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      -0.663   1.054   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.663  -0.486   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.669  -1.257   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.998  -0.486   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.998   1.054   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.669   1.821   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.669   3.362   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.998   0.284   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.666  -2.027   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.436  -3.362   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.104  -3.362   0.000  0.00  0.00           C+0
CONECT    1    2    6    8                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    1    9                                                       
CONECT    9    3    8   10   11                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
Download

3D PDB for HMDB0038251 (xi-Pinol)

COMPND    HMDB0038251
HETATM    1  C1  UNL     1      -3.091   0.743   0.739  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.810   0.120   0.394  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.352  -1.021   0.889  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.009  -1.574   0.616  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.684  -0.923  -0.546  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.427  -0.388  -1.466  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.882   0.783  -0.603  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.199   1.191   0.137  1.00  0.00           O  
HETATM    9  C8  UNL     1       1.265   0.378  -0.077  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.109   0.098   1.140  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.162   1.033  -1.097  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.504   1.247  -0.183  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.941   1.521   1.511  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.867   0.032   1.057  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.014  -1.579   1.535  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.617  -1.560   1.531  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.157  -2.673   0.399  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.380  -1.559  -1.080  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.051  -0.085  -2.438  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.214  -1.139  -1.609  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.390   1.558  -1.172  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.974   0.816   1.222  1.00  0.00           H  
HETATM   23  H12 UNL     1       2.565  -0.903   0.990  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.549   0.174   2.081  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.697   1.110  -2.092  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.169   0.531  -1.139  1.00  0.00           H  
HETATM   27  H16 UNL     1       2.339   2.071  -0.739  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3    7
CONECT    3    4   15
CONECT    4    5   16   17
CONECT    5    6    9   18
CONECT    6    7   19   20
CONECT    7    8   21
CONECT    8    9
CONECT    9   10   11
CONECT   10   22   23   24
CONECT   11   25   26   27
END
Download

SMILES for HMDB0038251 (xi-Pinol)

CC1=CCC2CC1OC2(C)C
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INCHI for HMDB0038251 (xi-Pinol)

InChI=1S/C10H16O/c1-7-4-5-8-6-9(7)11-10(8,2)3/h4,8-9H,5-6H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H16O
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
IUPAC Name4,7,7-trimethyl-6-oxabicyclo[3.2.1]oct-3-ene
Traditional Namepinol
CAS Registry NumberNot Available
SMILES
CC1=CCC2CC1OC2(C)C
InChI Identifier
InChI=1S/C10H16O/c1-7-4-5-8-6-9(7)11-10(8,2)3/h4,8-9H,5-6H2,1-3H3
InChI KeySKBXVAOMEVOTGJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrahydrofurans
Sub ClassNot Available
Direct ParentTetrahydrofurans
Alternative Parents
Substituents
  • Tetrahydrofuran
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
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 PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
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 IDFDB017544
KNApSAcK IDNot Available
Chemspider ID91391
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101153
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .