Hmdb loader

Showing metabocard for Pinocarvyl acetate (HMDB0302270)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:28:27 UTC
Update Date2021-09-23 16:28:27 UTC
HMDB IDHMDB0302270
Secondary Accession NumbersNone
Metabolite Identification
Common NamePinocarvyl acetate
DescriptionPinocarvyl acetate is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other. Pinocarvyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Pinocarvyl acetate can be found in wild celery, which makes pinocarvyl acetate a potential biomarker for the consumption of this food product.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302270 (Pinocarvyl acetate)


  Mrv1533004241510582D          

 14 15  0  0  0  0            999 V2000
    4.5956    1.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706    1.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551    2.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    0.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267   -0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    0.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957    1.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862    0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561    1.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594    0.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302270 (Pinocarvyl acetate)

HMDB0302270
     RDKit          3D
Pinocarvyl acetate
 32 33  0  0  0  0  0  0  0  0999 V2000
    0.5622   -1.6828   -1.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1468   -0.9893   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092   -0.0996    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    0.3681   -0.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    0.1304    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6379    0.6519   -0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725   -0.5647    1.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455    1.0145    0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388    0.5526    1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -0.9436    1.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721   -1.1247    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045    0.2030   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248    1.0697   -1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4587   -0.0089    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843   -2.3473   -2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004   -1.6036   -1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3471   -0.6860    1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3868   -0.1694   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937    1.0192   -1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    1.4219    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065    1.3370    1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451    1.9066    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235    1.1856    1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923   -1.3686    2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852   -1.2180    1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198   -1.9845   -0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6799    1.1610   -1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435    0.6915   -1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001    2.1284   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7139   -1.0447    0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7168    0.7020    1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0914    0.2926   -0.5785 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  0
  5  7  2  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 11  2  1  0
 12  9  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  6 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
M  END
Download

3D SDF for HMDB0302270 (Pinocarvyl acetate)


  Mrv1533004241510582D          

 14 15  0  0  0  0            999 V2000
    4.5956    1.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706    1.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551    2.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    0.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267   -0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    0.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957    1.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862    0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561    1.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594    0.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302270

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1CC2CC(C1=C)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O2/c1-7-10-5-9(12(10,3)4)6-11(7)14-8(2)13/h9-11H,1,5-6H2,2-4H3

> <INCHI_KEY>
UDBAGFUFASPUFS-UHFFFAOYSA-N

> <FORMULA>
C12H18O2

> <MOLECULAR_WEIGHT>
194.274

> <EXACT_MASS>
194.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.01450000363711

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.06990946

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.013873996520662

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
54.31679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302270 (Pinocarvyl acetate)

HMDB0302270
     RDKit          3D
Pinocarvyl acetate
 32 33  0  0  0  0  0  0  0  0999 V2000
    0.5622   -1.6828   -1.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1468   -0.9893   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092   -0.0996    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    0.3681   -0.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    0.1304    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6379    0.6519   -0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725   -0.5647    1.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455    1.0145    0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388    0.5526    1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -0.9436    1.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721   -1.1247    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045    0.2030   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248    1.0697   -1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4587   -0.0089    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843   -2.3473   -2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004   -1.6036   -1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3471   -0.6860    1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3868   -0.1694   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937    1.0192   -1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    1.4219    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065    1.3370    1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451    1.9066    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235    1.1856    1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923   -1.3686    2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852   -1.2180    1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198   -1.9845   -0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6799    1.1610   -1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435    0.6915   -1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001    2.1284   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7139   -1.0447    0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7168    0.7020    1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0914    0.2926   -0.5785 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  0
  5  7  2  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 11  2  1  0
 12  9  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  6 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
M  END
Download

PDB for HMDB0302270 (Pinocarvyl acetate)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       8.578   2.601   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.039   2.595   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.263   3.925   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.274   1.258   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.734   1.251   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.970  -0.086   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.430  -0.092   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.301   1.297   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.419   2.575   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.959   2.582   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.723   3.918   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.654   1.238   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.291   1.955   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.298   0.509   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10                                                            
CONECT   12    9    7   13   14                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
Download

3D PDB for HMDB0302270 (Pinocarvyl acetate)

COMPND    HMDB0302270
HETATM    1  C1  UNL     1       0.562  -1.683  -1.441  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.147  -0.989  -0.402  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.009  -0.100   0.359  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.146   0.368  -0.254  1.00  0.00           O  
HETATM    5  C4  UNL     1       3.424   0.130   0.195  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.638   0.652  -0.493  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.472  -0.565   1.235  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.146   1.014   0.950  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.239   0.553   1.241  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.328  -0.944   1.537  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.272  -1.125   0.009  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.005   0.203  -0.045  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.725   1.070  -1.209  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.459  -0.009   0.285  1.00  0.00           C  
HETATM   15  H1  UNL     1      -0.084  -2.347  -2.009  1.00  0.00           H  
HETATM   16  H2  UNL     1       1.600  -1.604  -1.767  1.00  0.00           H  
HETATM   17  H3  UNL     1       1.347  -0.686   1.259  1.00  0.00           H  
HETATM   18  H4  UNL     1       5.387  -0.169  -0.622  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.394   1.019  -1.483  1.00  0.00           H  
HETATM   20  H6  UNL     1       5.154   1.422   0.123  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.607   1.337   1.903  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.145   1.907   0.290  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.824   1.186   1.909  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.492  -1.369   2.080  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.285  -1.218   1.982  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.820  -1.984  -0.369  1.00  0.00           H  
HETATM   27  H13 UNL     1      -2.680   1.161  -1.806  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.943   0.692  -1.900  1.00  0.00           H  
HETATM   29  H15 UNL     1      -1.500   2.128  -0.896  1.00  0.00           H  
HETATM   30  H16 UNL     1      -3.714  -1.045   0.526  1.00  0.00           H  
HETATM   31  H17 UNL     1      -3.717   0.702   1.109  1.00  0.00           H  
HETATM   32  H18 UNL     1      -4.091   0.293  -0.578  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3   11
CONECT    3    4    8   17
CONECT    4    5
CONECT    5    6    7    7
CONECT    6   18   19   20
CONECT    8    9   21   22
CONECT    9   10   12   23
CONECT   10   11   24   25
CONECT   11   12   26
CONECT   12   13   14
CONECT   13   27   28   29
CONECT   14   30   31   32
END
Download

SMILES for HMDB0302270 (Pinocarvyl acetate)

CC(=O)OC1CC2CC(C1=C)C2(C)C
Download

INCHI for HMDB0302270 (Pinocarvyl acetate)

InChI=1S/C12H18O2/c1-7-10-5-9(12(10,3)4)6-11(7)14-8(2)13/h9-11H,1,5-6H2,2-4H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Pinocarvyl acetic acidGenerator
Chemical FormulaC12H18O2
Average Molecular Weight194.274
Monoisotopic Molecular Weight194.13067982
IUPAC Name6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-yl acetate
Traditional Name6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-yl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OC1CC2CC(C1=C)C2(C)C
InChI Identifier
InChI=1S/C12H18O2/c1-7-10-5-9(12(10,3)4)6-11(7)14-8(2)13/h9-11H,1,5-6H2,2-4H3
InChI KeyUDBAGFUFASPUFS-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
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
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
PropertyValueSource
logP3.13ALOGPS
logP2.07ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity54.32 m³·mol⁻¹ChemAxon
Polarizability22.01 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+144.10332859911
AllCCS[M+H-H2O]+140.23232859911
AllCCS[M+Na]+148.73832859911
AllCCS[M+NH4]+147.70232859911
AllCCS[M-H]-148.77532859911
AllCCS[M+Na-2H]-149.44432859911
AllCCS[M+HCOO]-150.26632859911
DeepCCS[M+H]+144.75130932474
DeepCCS[M-H]-142.35530932474
DeepCCS[M-2H]-176.70930932474
DeepCCS[M+Na]+151.13730932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pinocarvyl acetate 10V, Positive-QTOFsplash10-0002-0900000000-13c3a9139e92b19f53182016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pinocarvyl acetate 20V, Positive-QTOFsplash10-0f79-0900000000-3ca202f4c5145fcaa6b22016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pinocarvyl acetate 40V, Positive-QTOFsplash10-000i-0900000000-c0b5422dfc7903ef97ce2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pinocarvyl acetate 10V, Negative-QTOFsplash10-0f6x-0900000000-bc18ebc303ac91ed1cf02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pinocarvyl acetate 20V, Negative-QTOFsplash10-0udl-2900000000-291fc42a72a080d5a6642016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pinocarvyl acetate 40V, Negative-QTOFsplash10-0udr-2900000000-8408c585d98fbab6bbf92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pinocarvyl acetate 10V, Positive-QTOFsplash10-0002-0900000000-3ac00ecebac3a21095252021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pinocarvyl acetate 20V, Positive-QTOFsplash10-000i-0900000000-0270e6e13f83f94da5ed2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pinocarvyl acetate 40V, Positive-QTOFsplash10-0159-0900000000-7eee3163cc54acac633b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pinocarvyl acetate 10V, Negative-QTOFsplash10-0udl-0900000000-c66849a7629e334854932021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pinocarvyl acetate 20V, Negative-QTOFsplash10-0a4i-9300000000-bfbc98e34f9570558c1c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pinocarvyl acetate 40V, Negative-QTOFsplash10-0a4i-9000000000-200e9366e2e327119b752021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB003978
KNApSAcK IDC00032377
Chemspider ID92627
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102553
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 ReferencesNot Available