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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
Predicted Chromatographic Properties
Spectra
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