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Showing metabocard for (-)-Pinocarvone (HMDB0035761)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:46:58 UTC
Update Date2023-02-21 17:24:53 UTC
HMDB IDHMDB0035761
Secondary Accession Numbers
  • HMDB35761
Metabolite Identification
Common Name(-)-Pinocarvone
Description(-)-Pinocarvone, also known as 2(10)-pinen-3-one, 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, (-)-pinocarvone is considered to be an isoprenoid. Based on a literature review a small amount of articles have been published on (-)-Pinocarvone.
Structure
Data?1677000293
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035761 ((-)-Pinocarvone)


  Mrv0541 02241214512D          

 11 12  0  0  0  0            999 V2000
   -0.6180   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358    0.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236    1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480    1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480    0.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236    0.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480    0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302   -1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -0.8241    0.0000 O   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  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035761 ((-)-Pinocarvone)

HMDB0035761
     RDKit          3D
(-)-Pinocarvone
 25 26  0  0  0  0  0  0  0  0999 V2000
    2.3885   -1.4992   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -0.5447    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804    0.7928   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612    1.1745   -0.9436 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501    1.7870   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130    1.1483    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632    0.3446    1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794   -0.8119    0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335   -0.1818   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083   -0.2950   -1.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751   -0.5935    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   -2.5037    0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755   -1.2841   -0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454    2.5756    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    2.2004   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249    1.8470    0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333    0.0682    2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293    0.6936    2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -1.7934    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324    0.7174   -2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0222   -0.9407   -2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606   -0.7327   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391    0.2241    0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696   -1.4529    1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782   -0.9399   -0.4026 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
  3  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
  8  2  1  0
  9  6  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
M  END
Download

3D SDF for HMDB0035761 ((-)-Pinocarvone)


  Mrv0541 02241214512D          

 11 12  0  0  0  0            999 V2000
   -0.6180   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358    0.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236    1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480    1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480    0.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236    0.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480    0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302   -1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -0.8241    0.0000 O   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  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035761

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C2CC1C(=C)C(=O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-8H,1,4-5H2,2-3H3

> <INCHI_KEY>
TZDMGBLPGZXHJI-UHFFFAOYSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.2176

> <EXACT_MASS>
150.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.25687331422592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-one

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
2.192311755333333

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.991396238530265

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
44.342999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pinocarvone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035761 ((-)-Pinocarvone)

HMDB0035761
     RDKit          3D
(-)-Pinocarvone
 25 26  0  0  0  0  0  0  0  0999 V2000
    2.3885   -1.4992   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -0.5447    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804    0.7928   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612    1.1745   -0.9436 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501    1.7870   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130    1.1483    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632    0.3446    1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794   -0.8119    0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335   -0.1818   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083   -0.2950   -1.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751   -0.5935    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   -2.5037    0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755   -1.2841   -0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454    2.5756    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    2.2004   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249    1.8470    0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333    0.0682    2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293    0.6936    2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -1.7934    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324    0.7174   -2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0222   -0.9407   -2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606   -0.7327   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391    0.2241    0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696   -1.4529    1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782   -0.9399   -0.4026 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
  3  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
  8  2  1  0
  9  6  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
M  END
Download

PDB for HMDB0035761 ((-)-Pinocarvone)

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      -1.154  -0.769   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.692  -0.461   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.000   1.538   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.231   2.154   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.770   2.154   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.770   0.614   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.231   0.614   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.770   0.461   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.923  -2.154   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.077  -1.231   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.923  -1.538   0.000  0.00  0.00           O+0
CONECT    1    2    6    9                                                  
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    4    6    8   10                                             
CONECT    8    7                                                            
CONECT    9    1                                                            
CONECT   10    7                                                            
CONECT   11    2                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0035761 ((-)-Pinocarvone)

COMPND    HMDB0035761
HETATM    1  C1  UNL     1       2.388  -1.499  -0.011  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.506  -0.545   0.049  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.780   0.793  -0.433  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.861   1.174  -0.944  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.650   1.787  -0.295  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.513   1.148   0.409  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.063   0.345   1.611  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.179  -0.812   0.621  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.933  -0.182  -0.194  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.808  -0.295  -1.670  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.275  -0.594   0.392  1.00  0.00           C  
HETATM   12  H1  UNL     1       2.242  -2.504   0.329  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.375  -1.284  -0.441  1.00  0.00           H  
HETATM   14  H3  UNL     1       1.045   2.576   0.374  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.366   2.200  -1.257  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.325   1.847   0.612  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.933   0.068   2.233  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.829   0.694   2.122  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.015  -1.793   1.040  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.732   0.717  -2.126  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.022  -0.941  -2.009  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.761  -0.733  -2.082  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.739   0.224   0.986  1.00  0.00           H  
HETATM   24  H13 UNL     1      -2.170  -1.453   1.089  1.00  0.00           H  
HETATM   25  H14 UNL     1      -2.978  -0.940  -0.403  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3    8
CONECT    3    4    4    5
CONECT    5    6   14   15
CONECT    6    7    9   16
CONECT    7    8   17   18
CONECT    8    9   19
CONECT    9   10   11
CONECT   10   20   21   22
CONECT   11   23   24   25
END
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SMILES for HMDB0035761 ((-)-Pinocarvone)

CC1(C)C2CC1C(=C)C(=O)C2
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INCHI for HMDB0035761 ((-)-Pinocarvone)

InChI=1S/C10H14O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-8H,1,4-5H2,2-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(1)-2(10)-Pinen-3-oneChEBI
2(10)-Pinen-3-oneChEBI
Pina-2(10)-ene-3-oneChEBI
2-chloro-3-Ethoxy-N-(1-phenylethyl)-1-propanamineHMDB
Chemical FormulaC10H14O
Average Molecular Weight150.2176
Monoisotopic Molecular Weight150.10446507
IUPAC Name6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-one
Traditional Namepinocarvone
CAS Registry Number19890-00-7
SMILES
CC1(C)C2CC1C(=C)C(=O)C2
InChI Identifier
InChI=1S/C10H14O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-8H,1,4-5H2,2-3H3
InChI KeyTZDMGBLPGZXHJI-UHFFFAOYSA-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
  • Pinane monoterpenoid
  • Bicyclic monoterpenoid
  • Cyclic ketone
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-1.8 °CNot Available
Boiling Point217.00 to 218.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility117.2 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.964 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.62 g/LALOGPS
logP2.28ALOGPS
logP2.19ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.34 m³·mol⁻¹ChemAxon
Polarizability17.26 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]+133.21431661259
DarkChem[M-H]-132.53431661259
DeepCCS[M+H]+138.79230932474
DeepCCS[M-H]-135.66730932474
DeepCCS[M-2H]-172.4930932474
DeepCCS[M+Na]+147.86230932474
AllCCS[M+H]+131.532859911
AllCCS[M+H-H2O]+127.132859911
AllCCS[M+NH4]+135.532859911
AllCCS[M+Na]+136.732859911
AllCCS[M-H]-135.232859911
AllCCS[M+Na-2H]-136.332859911
AllCCS[M+HCOO]-137.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(-)-PinocarvoneCC1(C)C2CC1C(=C)C(=O)C21569.2Standard polar33892256
(-)-PinocarvoneCC1(C)C2CC1C(=C)C(=O)C21151.6Standard non polar33892256
(-)-PinocarvoneCC1(C)C2CC1C(=C)C(=O)C21173.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(-)-Pinocarvone,1TMS,isomer #1C=C1C(O[Si](C)(C)C)=CC2CC1C2(C)C1326.3Semi standard non polar33892256
(-)-Pinocarvone,1TMS,isomer #1C=C1C(O[Si](C)(C)C)=CC2CC1C2(C)C1282.7Standard non polar33892256
(-)-Pinocarvone,1TBDMS,isomer #1C=C1C(O[Si](C)(C)C(C)(C)C)=CC2CC1C2(C)C1566.4Semi standard non polar33892256
(-)-Pinocarvone,1TBDMS,isomer #1C=C1C(O[Si](C)(C)C(C)(C)C)=CC2CC1C2(C)C1460.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (-)-Pinocarvone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-0900000000-7cae17b313c1a8762cea2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (-)-Pinocarvone 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 - (-)-Pinocarvone 10V, Positive-QTOFsplash10-0udi-0900000000-8df7045815eb3a97fc072015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Pinocarvone 20V, Positive-QTOFsplash10-0udi-0900000000-69b971467f422bc816f62015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Pinocarvone 40V, Positive-QTOFsplash10-001i-0900000000-b96e412d96f44c855f602015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Pinocarvone 10V, Negative-QTOFsplash10-0002-0900000000-bb5c6c299b2cd06f09172015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Pinocarvone 20V, Negative-QTOFsplash10-0002-0900000000-3a9295de91976e73edf92015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Pinocarvone 40V, Negative-QTOFsplash10-001j-0900000000-1fd0e557ccb526ae38d52015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Pinocarvone 10V, Positive-QTOFsplash10-0udi-0900000000-5748f936f52cf15203922021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Pinocarvone 20V, Positive-QTOFsplash10-0udi-0900000000-cfebd3ea17319734ca2a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Pinocarvone 40V, Positive-QTOFsplash10-0uxs-0900000000-afc3977463c4a04cf4832021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Pinocarvone 10V, Negative-QTOFsplash10-0002-0900000000-22917433edc8ad9dbc2e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Pinocarvone 20V, Negative-QTOFsplash10-0002-0900000000-22917433edc8ad9dbc2e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Pinocarvone 40V, Negative-QTOFsplash10-000t-0900000000-b387e57bb07b1b19e2f32021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • 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 IDFDB014978
KNApSAcK IDC00003053
Chemspider ID108603
KEGG Compound IDC09884
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound121719
PDB IDNot Available
ChEBI ID28996
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1054321
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.