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Showing metabocard for Pinane (HMDB0256559)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:04:38 UTC
Update Date2021-09-26 23:12:18 UTC
HMDB IDHMDB0256559
Secondary Accession NumbersNone
Metabolite Identification
Common NamePinane
Descriptioncis-Pinane, also known as dihydropinene, 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, cis-pinane is considered to be an isoprenoid. Based on a literature review very few articles have been published on cis-Pinane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pinane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pinane is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0256559 (Pinane)

  Mrv0541 02241221192D          

 10 11  0  0  0  0            999 V2000
   -0.7662    0.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531    0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7668   -0.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303   -0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032    0.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032    0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032    0.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -0.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
  2  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
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0256559 (Pinane)

HMDB0256559
     RDKit          3D
Pinane
 28 29  0  0  0  0  0  0  0  0999 V2000
    1.8335    1.1984    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    0.3656   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -1.1060    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472   -1.8260    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369   -1.0411   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067   -0.1693   -1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952    0.8119   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    0.2353   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1027    0.1158    1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688    0.9381   -0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.9957    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    1.7708    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461    0.6229    2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787    0.5835   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917   -1.2414    1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191   -1.6304   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012   -2.8031   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763   -2.1352    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810   -1.5928   -1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -0.6199   -2.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364    0.2145   -2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045    1.8608   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754    1.1091    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853   -0.5459    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446   -0.3352    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474    1.9621   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1464    0.3634   -0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205    0.8983   -1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  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
  8 10  1  0
  7  2  1  0
  8  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
M  END
Download

3D SDF for HMDB0256559 (Pinane)

  Mrv0541 02241221192D          

 10 11  0  0  0  0            999 V2000
   -0.7662    0.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531    0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7668   -0.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303   -0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032    0.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032    0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032    0.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -0.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
  2  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
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256559

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2CC1C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3

> <INCHI_KEY>
XOKSLPVRUOBDEW-UHFFFAOYSA-N

> <FORMULA>
C10H18

> <MOLECULAR_WEIGHT>
138.2499

> <EXACT_MASS>
138.140850576

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.83218349698363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,6-trimethylbicyclo[3.1.1]heptane

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.207240927666667

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
43.8723

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pinane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0256559 (Pinane)

HMDB0256559
     RDKit          3D
Pinane
 28 29  0  0  0  0  0  0  0  0999 V2000
    1.8335    1.1984    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    0.3656   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -1.1060    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472   -1.8260    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369   -1.0411   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067   -0.1693   -1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952    0.8119   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    0.2353   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1027    0.1158    1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688    0.9381   -0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.9957    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    1.7708    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461    0.6229    2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787    0.5835   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917   -1.2414    1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191   -1.6304   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012   -2.8031   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763   -2.1352    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810   -1.5928   -1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -0.6199   -2.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364    0.2145   -2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045    1.8608   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754    1.1091    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853   -0.5459    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446   -0.3352    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474    1.9621   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1464    0.3634   -0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205    0.8983   -1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  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
  8 10  1  0
  7  2  1  0
  8  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
M  END
Download

PDB for HMDB0256559 (Pinane)

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      -1.430   1.814   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.286   0.690   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.431  -0.434   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.803   1.779   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.892   0.690   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.803  -0.399   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.939   0.145   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.939   0.690   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.939   1.234   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.706  -0.246   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    6                                             
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0256559 (Pinane)

COMPND    HMDB0256559
HETATM    1  C1  UNL     1       1.834   1.198   1.176  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.481   0.366  -0.022  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.527  -1.106   0.235  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.247  -1.826   0.001  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.737  -1.041  -0.812  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.007  -0.169  -1.842  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.195   0.812  -0.675  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.031   0.235  -0.062  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.103   0.116   1.413  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.269   0.938  -0.602  1.00  0.00           C  
HETATM   11  H1  UNL     1       1.040   1.996   1.258  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.784   1.771   1.051  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.946   0.623   2.108  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.279   0.583  -0.796  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.892  -1.241   1.296  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.319  -1.630  -0.378  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.401  -2.803  -0.546  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.276  -2.135   0.948  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.581  -1.593  -1.205  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.910  -0.620  -2.221  1.00  0.00           H  
HETATM   21  H11 UNL     1      -0.636   0.214  -2.643  1.00  0.00           H  
HETATM   22  H12 UNL     1       0.204   1.861  -0.951  1.00  0.00           H  
HETATM   23  H13 UNL     1      -1.375   1.109   1.832  1.00  0.00           H  
HETATM   24  H14 UNL     1      -1.985  -0.546   1.654  1.00  0.00           H  
HETATM   25  H15 UNL     1      -0.245  -0.335   1.907  1.00  0.00           H  
HETATM   26  H16 UNL     1      -2.347   1.962  -0.195  1.00  0.00           H  
HETATM   27  H17 UNL     1      -3.146   0.363  -0.226  1.00  0.00           H  
HETATM   28  H18 UNL     1      -2.321   0.898  -1.702  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    7   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6    8   19
CONECT    6    7   20   21
CONECT    7    8   22
CONECT    8    9   10
CONECT    9   23   24   25
CONECT   10   26   27   28
END
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SMILES for HMDB0256559 (Pinane)

CC1CCC2CC1C2(C)C
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INCHI for HMDB0256559 (Pinane)

InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
DihydropineneChEBI
(1alpha,2alpha,5alpha)-Isomer OF pinaneMeSH
Pinane, (1S-(1alpha,2beta,5alpha))-((-)-cis)-isomerMeSH
Pinane, (1R-(1alpha,2beta,5alpha))-isomerMeSH
(-)-cis-PinaneMeSH
Pinane, (1alpha,3beta,5alpha)-(cis)-isomerMeSH
Chemical FormulaC10H18
Average Molecular Weight138.2499
Monoisotopic Molecular Weight138.140850576
IUPAC Name2,6,6-trimethylbicyclo[3.1.1]heptane
Traditional Namepinane
CAS Registry NumberNot Available
SMILES
CC1CCC2CC1C2(C)C
InChI Identifier
InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3
InChI KeyXOKSLPVRUOBDEW-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
  • Polycyclic hydrocarbon
  • Saturated hydrocarbon
  • Hydrocarbon
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP4.04ALOGPS
logP3.21ChemAxon
logS-4.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.87 m³·mol⁻¹ChemAxon
Polarizability17.83 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB006371
KNApSAcK IDNot Available
Chemspider ID9724
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID35710
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1097391
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]