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Showing metabocard for 2-pinen-5-ol (HMDB0303862)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:12:54 UTC
Update Date2021-09-24 05:12:54 UTC
HMDB IDHMDB0303862
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-pinen-5-ol
Description4,6,6-trimethylbicyclo[3.1.1]hept-3-en-1-ol belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review very few articles have been published on 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-1-ol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303862 (2-pinen-5-ol)


  Mrv1533007131513592D          

 11 12  0  0  0  0            999 V2000
    2.4183    1.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363   -0.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7683    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7683   -1.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303862 (2-pinen-5-ol)

HMDB0303862
     RDKit          3D
2-pinen-5-ol
 27 28  0  0  0  0  0  0  0  0999 V2000
    2.7425   -0.7708    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403   -0.1123    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712    1.1981    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    1.8227   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775    0.7359   -0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686    1.0900   -1.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882   -0.2062   -1.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638   -0.9183   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103   -0.4581    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673   -1.3468   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028   -0.0117    1.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -0.9314    1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744   -0.1536    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635   -1.7450    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1179    1.8503    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077    2.2523    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217    2.5398   -0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278    1.9931   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3724   -0.8296   -2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592    0.3319   -2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281   -1.9913   -0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6519   -1.7693    0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   -2.1889   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428   -0.7561   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -0.7756    2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976    0.2445    2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546    0.9065    1.4940 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8  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
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 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 HMDB0303862 (2-pinen-5-ol)


  Mrv1533007131513592D          

 11 12  0  0  0  0            999 V2000
    2.4183    1.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363   -0.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7683    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7683   -1.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303862

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CCC2(O)CC1C2(C)C

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

> <INCHI_KEY>
LKGUYHHEOJFHPV-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.237

> <EXACT_MASS>
152.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.10676450162562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,6,6-trimethylbicyclo[3.1.1]hept-3-en-1-ol

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
1.6423616813333337

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.565698432896117

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8017635054512374

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
46.2504

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6,6-trimethylbicyclo[3.1.1]hept-3-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303862 (2-pinen-5-ol)

HMDB0303862
     RDKit          3D
2-pinen-5-ol
 27 28  0  0  0  0  0  0  0  0999 V2000
    2.7425   -0.7708    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403   -0.1123    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712    1.1981    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    1.8227   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775    0.7359   -0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686    1.0900   -1.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882   -0.2062   -1.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638   -0.9183   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103   -0.4581    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673   -1.3468   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028   -0.0117    1.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -0.9314    1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744   -0.1536    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635   -1.7450    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1179    1.8503    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077    2.2523    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217    2.5398   -0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278    1.9931   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3724   -0.8296   -2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592    0.3319   -2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281   -1.9913   -0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6519   -1.7693    0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   -2.1889   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428   -0.7561   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -0.7756    2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976    0.2445    2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546    0.9065    1.4940 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8  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
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 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 HMDB0303862 (2-pinen-5-ol)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       4.514   2.998   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.254   1.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.254  -0.659   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.514   0.330   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.744  -1.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.538   0.330   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.744   1.664   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.204   1.664   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.434   0.330   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.204  -1.003   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.434  -2.337   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4    5    7                                                       
CONECT    5    4   10                                                       
CONECT    6    8   10                                                       
CONECT    7    1    4    8                                                  
CONECT    8    6    7    9                                                  
CONECT    9    2    3    8   10                                             
CONECT   10    5    6    9   11                                             
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0303862 (2-pinen-5-ol)

COMPND    HMDB0303862
HETATM    1  C1  UNL     1       2.742  -0.771   0.854  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.540  -0.112   0.327  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.371   1.198   0.384  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.103   1.823  -0.158  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.677   0.736  -0.820  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.869   1.090  -1.404  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.188  -0.206  -1.633  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.464  -0.918  -0.294  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.910  -0.458   0.115  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.967  -1.347  -0.443  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.103  -0.012   1.508  1.00  0.00           C  
HETATM   12  H1  UNL     1       2.700  -0.931   1.964  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.674  -0.154   0.705  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.964  -1.745   0.378  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.118   1.850   0.811  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.408   2.252   0.702  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.422   2.540  -0.918  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.128   1.993  -1.114  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.372  -0.830  -2.328  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.059   0.332  -2.038  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.628  -1.991  -0.377  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.652  -1.769   0.346  1.00  0.00           H  
HETATM   23  H12 UNL     1      -1.566  -2.189  -1.060  1.00  0.00           H  
HETATM   24  H13 UNL     1      -2.643  -0.756  -1.109  1.00  0.00           H  
HETATM   25  H14 UNL     1      -1.727  -0.776   2.050  1.00  0.00           H  
HETATM   26  H15 UNL     1      -0.198   0.245   2.058  1.00  0.00           H  
HETATM   27  H16 UNL     1      -1.755   0.906   1.494  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3    8
CONECT    3    4   15
CONECT    4    5   16   17
CONECT    5    6    7    9
CONECT    6   18
CONECT    7    8   19   20
CONECT    8    9   21
CONECT    9   10   11
CONECT   10   22   23   24
CONECT   11   25   26   27
END
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SMILES for HMDB0303862 (2-pinen-5-ol)

CC1=CCC2(O)CC1C2(C)C
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INCHI for HMDB0303862 (2-pinen-5-ol)

InChI=1S/C10H16O/c1-7-4-5-10(11)6-8(7)9(10,2)3/h4,8,11H,5-6H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H16O
Average Molecular Weight152.237
Monoisotopic Molecular Weight152.120115135
IUPAC Name4,6,6-trimethylbicyclo[3.1.1]hept-3-en-1-ol
Traditional Name4,6,6-trimethylbicyclo[3.1.1]hept-3-en-1-ol
CAS Registry NumberNot Available
SMILES
CC1=CCC2(O)CC1C2(C)C
InChI Identifier
InChI=1S/C10H16O/c1-7-4-5-10(11)6-8(7)9(10,2)3/h4,8,11H,5-6H2,1-3H3
InChI KeyLKGUYHHEOJFHPV-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
  • Tertiary alcohol
  • Cyclobutanol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
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
logP2.53ALOGPS
logP1.64ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)19.57ChemAxon
pKa (Strongest Basic)-0.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity46.25 m³·mol⁻¹ChemAxon
Polarizability18.11 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
AllCCS[M+H]+132.19932859911
AllCCS[M+H-H2O]+127.82632859911
AllCCS[M+Na]+137.45132859911
AllCCS[M+NH4]+136.27532859911
AllCCS[M-H]-136.60732859911
AllCCS[M+Na-2H]-137.84932859911
AllCCS[M+HCOO]-139.28132859911
DeepCCS[M+H]+134.75330932474
DeepCCS[M-H]-131.93830932474
DeepCCS[M-2H]-168.0130932474
DeepCCS[M+Na]+143.41730932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.6992 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.36 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1727.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid294.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid139.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid175.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid71.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid434.7 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 Acid503.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)75.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid835.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid317.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid891.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid312.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid279.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate343.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA382.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water30.0 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-pinen-5-ol 10V, Positive-QTOFsplash10-0f79-0900000000-479b1878fe54bc09792b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-pinen-5-ol 20V, Positive-QTOFsplash10-0f79-0900000000-2a5fe51f97f80ae6f0962019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-pinen-5-ol 40V, Positive-QTOFsplash10-0670-4900000000-c8bac1875457152366ee2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-pinen-5-ol 10V, Negative-QTOFsplash10-0udi-0900000000-4f003b200c60e10d1f682019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-pinen-5-ol 20V, Negative-QTOFsplash10-0udi-0900000000-e781b86244d1b23341d12019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-pinen-5-ol 40V, Negative-QTOFsplash10-0udr-0900000000-87fe766cad422f1c96952019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-pinen-5-ol 10V, Positive-QTOFsplash10-0f79-0900000000-88b2b42b4b6ce7c618822021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-pinen-5-ol 20V, Positive-QTOFsplash10-000i-0900000000-15994e4ffcdb22484b9f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-pinen-5-ol 40V, Positive-QTOFsplash10-0fri-0900000000-f75fc67d55b1f7f3a74f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-pinen-5-ol 10V, Negative-QTOFsplash10-0udi-0900000000-c373c9eea3cebf186f532021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-pinen-5-ol 20V, Negative-QTOFsplash10-0udi-0900000000-c373c9eea3cebf186f532021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-pinen-5-ol 40V, Negative-QTOFsplash10-0udi-0900000000-7eeddc24ccde0e432a132021-10-21Wishart 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 IDFDB029680
KNApSAcK IDNot Available
Chemspider ID4934305
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6428927
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