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Showing metabocard for cis-Carane (HMDB0061796)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:54:43 UTC
Update Date2022-03-07 03:17:46 UTC
HMDB IDHMDB0061796
Secondary Accession Numbers
  • HMDB61796
Metabolite Identification
Common Namecis-Carane
Descriptioncis-Carane 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-carane is considered to be an isoprenoid lipid molecule. cis-Carane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Data?1563866232
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061796 (cis-Carane)

carane
  Mrv1652304022019362D          

 10 11  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387    1.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387    0.7643    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
  3  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
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0061796 (cis-Carane)

HMDB0061796
     RDKit          3D
cis-Carane
 28 29  0  0  0  0  0  0  0  0999 V2000
    2.7926   -0.0888    0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    0.0126   -0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432    1.3724   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    1.5283    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773    0.3154    0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782   -0.9821    0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637   -1.0736   -0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333   -0.4539    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058   -1.0190    0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9443    0.0563   -1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    0.3457    1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051   -1.0798    0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    0.6376    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246   -0.0488   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875    1.5997   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747    2.1030   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859    2.2769    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248    2.0620   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852    0.3714    2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586   -1.8658    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -2.0498   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231   -1.0337   -1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527   -0.6005    0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449   -2.1230    0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048   -0.7905    2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2169   -0.8220   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517    0.7371   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148    0.6130   -1.0649 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
  6  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
  7 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 HMDB0061796 (cis-Carane)

carane
  Mrv1652304022019362D          

 10 11  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387    1.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387    0.7643    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
  3  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
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061796

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2C(C1)C2(C)C

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

> <INCHI_KEY>
BWRHOYDPVJPXMF-UHFFFAOYSA-N

> <FORMULA>
C10H18

> <MOLECULAR_WEIGHT>
138.254

> <EXACT_MASS>
138.14085058

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
17.989229463750736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,7,7-trimethylbicyclo[4.1.0]heptane

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
3.207240927666667

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
43.872299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061796 (cis-Carane)

HMDB0061796
     RDKit          3D
cis-Carane
 28 29  0  0  0  0  0  0  0  0999 V2000
    2.7926   -0.0888    0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    0.0126   -0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432    1.3724   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    1.5283    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773    0.3154    0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782   -0.9821    0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637   -1.0736   -0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333   -0.4539    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058   -1.0190    0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9443    0.0563   -1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    0.3457    1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051   -1.0798    0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    0.6376    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246   -0.0488   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875    1.5997   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747    2.1030   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859    2.2769    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248    2.0620   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852    0.3714    2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586   -1.8658    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -2.0498   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231   -1.0337   -1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527   -0.6005    0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449   -2.1230    0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048   -0.7905    2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2169   -0.8220   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517    0.7371   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148    0.6130   -1.0649 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
  6  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
  7 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
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PDB for HMDB0061796 (cis-Carane)

HEADER    PROTEIN                                 02-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: carane                                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-APR-20         0                                  
HETATM    1  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.072   3.193   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.072   1.427   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    5    9   10                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0061796 (cis-Carane)

COMPND    HMDB0061796
HETATM    1  C1  UNL     1       2.793  -0.089   0.602  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.880   0.013  -0.576  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.243   1.372  -0.574  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.095   1.528   0.339  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.477   0.315   0.938  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.178  -0.982   0.395  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.864  -1.074  -0.672  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.533  -0.454   0.137  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.706  -1.019   0.950  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.944   0.056  -1.203  1.00  0.00           C  
HETATM   11  H1  UNL     1       2.250   0.346   1.480  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.205  -1.080   0.790  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.639   0.638   0.419  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.525  -0.049  -1.497  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.988   1.600  -1.652  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.075   2.103  -0.347  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.386   2.277   1.135  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.725   2.062  -0.227  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.685   0.371   2.047  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.159  -1.866   1.101  1.00  0.00           H  
HETATM   21  H11 UNL     1       1.429  -2.050  -0.650  1.00  0.00           H  
HETATM   22  H12 UNL     1       0.423  -1.034  -1.699  1.00  0.00           H  
HETATM   23  H13 UNL     1      -3.653  -0.600   0.597  1.00  0.00           H  
HETATM   24  H14 UNL     1      -2.745  -2.123   0.741  1.00  0.00           H  
HETATM   25  H15 UNL     1      -2.605  -0.791   2.018  1.00  0.00           H  
HETATM   26  H16 UNL     1      -2.217  -0.822  -1.841  1.00  0.00           H  
HETATM   27  H17 UNL     1      -1.252   0.737  -1.686  1.00  0.00           H  
HETATM   28  H18 UNL     1      -2.915   0.613  -1.065  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    8   20
CONECT    7   21   22
CONECT    8    9   10
CONECT    9   23   24   25
CONECT   10   26   27   28
END
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SMILES for HMDB0061796 (cis-Carane)

CC1CCC2C(C1)C2(C)C
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INCHI for HMDB0061796 (cis-Carane)

InChI=1S/C10H18/c1-7-4-5-8-9(6-7)10(8,2)3/h7-9H,4-6H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Carane, (1S-(1alpha,3alpha,6alpha))-isomerHMDB
Carane, (1alpha,3beta,6alpha)-isomerHMDB
Carane, (1S-(1alpha,3beta,6alpha))-isomerHMDB
Carane, (1alpha,3alpha,6alpha)-isomerHMDB
(-)-cis-CaraneHMDB
Chemical FormulaC10H18
Average Molecular Weight138.254
Monoisotopic Molecular Weight138.14085058
IUPAC Name3,7,7-trimethylbicyclo[4.1.0]heptane
Traditional Namecarane
CAS Registry NumberNot Available
SMILES
CC1CCC2C(C1)C2(C)C
InChI Identifier
InChI=1S/C10H18/c1-7-4-5-8-9(6-7)10(8,2)3/h7-9H,4-6H2,1-3H3
InChI KeyBWRHOYDPVJPXMF-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
  • Carane monoterpenoid
  • Bicyclic monoterpenoid
  • Polycyclic hydrocarbon
  • Saturated hydrocarbon
  • Hydrocarbon
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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
Water Solubility0.0039 g/LALOGPS
logP4.02ALOGPS
logP3.21ChemAxon
logS-4.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.87 m³·mol⁻¹ChemAxon
Polarizability17.99 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]+130.45331661259
DarkChem[M-H]-126.47631661259
DeepCCS[M+H]+134.630932474
DeepCCS[M-H]-131.5830932474
DeepCCS[M-2H]-168.43830932474
DeepCCS[M+Na]+143.89830932474
AllCCS[M+H]+128.532859911
AllCCS[M+H-H2O]+124.032859911
AllCCS[M+NH4]+132.732859911
AllCCS[M+Na]+133.932859911
AllCCS[M-H]-135.832859911
AllCCS[M+Na-2H]-137.332859911
AllCCS[M+HCOO]-139.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
cis-CaraneCC1CCC2C(C1)C2(C)C1097.2Standard polar33892256
cis-CaraneCC1CCC2C(C1)C2(C)C978.6Standard non polar33892256
cis-CaraneCC1CCC2C(C1)C2(C)C969.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - cis-Carane CI-B (Non-derivatized)splash10-000i-1900000000-69dd126b4b9ce93ac8b92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - cis-Carane EI-B (Non-derivatized)splash10-0002-9000000000-c2006a2faf62b048e39a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - cis-Carane EI-B (Non-derivatized)splash10-00l2-9100000000-c31fe137b5b7dd5e97862017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - cis-Carane CI-B (Non-derivatized)splash10-000i-1900000000-69dd126b4b9ce93ac8b92018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - cis-Carane EI-B (Non-derivatized)splash10-0002-9000000000-c2006a2faf62b048e39a2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - cis-Carane EI-B (Non-derivatized)splash10-00l2-9100000000-c31fe137b5b7dd5e97862018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-Carane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9300000000-9602fec337d25fd5923f2017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-Carane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-Carane 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 - cis-Carane 10V, Positive-QTOFsplash10-000i-1900000000-47dd6d80f0d111f7cf092017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Carane 20V, Positive-QTOFsplash10-000i-7900000000-2c923b9e090aaf428ef92017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Carane 40V, Positive-QTOFsplash10-0aov-9000000000-c6555c50e5eec20722e22017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Carane 10V, Negative-QTOFsplash10-000i-0900000000-402add8e89c02b9347f22017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Carane 20V, Negative-QTOFsplash10-000i-0900000000-3113dd90775e227caff02017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Carane 40V, Negative-QTOFsplash10-05g0-5900000000-424710a0afb7ced76a1e2017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Carane 10V, Positive-QTOFsplash10-000t-9100000000-689547d134dab5ab38472021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Carane 20V, Positive-QTOFsplash10-05o4-9000000000-03acfa9cbcc76521ed2f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Carane 40V, Positive-QTOFsplash10-000f-9000000000-a6a316ca04d22ae0442c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Carane 10V, Negative-QTOFsplash10-000i-0900000000-005b492eed114057487d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Carane 20V, Negative-QTOFsplash10-000i-0900000000-005b492eed114057487d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Carane 40V, Negative-QTOFsplash10-000i-0900000000-06fa07885b90f03f1d3e2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound79043
PDB IDNot Available
ChEBI ID35663
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 References
  1. Ishida T: Biotransformation of terpenoids by mammals, microorganisms, and plant-cultured cells. Chem Biodivers. 2005 May;2(5):569-90. [PubMed:17192005 ]
  2. Ishida T, Asakawa Y, Takemoto T, Aratani T: Terpenoids biotransformation in mammals III: Biotransformation of alpha-pinene, beta-pinene, pinane, 3-carene, carane, myrcene, and p-cymene in rabbits. J Pharm Sci. 1981 Apr;70(4):406-15. [PubMed:7229954 ]
  3. Czarnecki R, Czerwinska K, Grochowska K, Grochowski J, Librowski T, Serda P: Molecular structure and antiaggregating activity of the potent local anaesthetic (-)-4-[2-hydroxy-3-(N-isopropylamino)-propoxyimino]-cis-carane . Arzneimittelforschung. 1992 Nov;42(11):1279-83. [PubMed:1492839 ]
  4. Librowski T, Nalepa I, Czarnecki R, Vetulani J: The effect of (-)-4-(2-hydroxy-3(N-isopropylamino)-propoxyimino)-cis-carane on basal and forskolin-stimulated accumulation of cyclic AMP in the cerebral cortical slices of the rat. J Pharm Pharmacol. 1994 May;46(5):393-4. [PubMed:8083817 ]
  5. Dang HS, Roberts BP, Tocher DA: Thiol-catalysed radical-chain redox rearrangement reactions of benzylidene acetals derived from terpenoid diols. Org Biomol Chem. 2003 Nov 21;1(22):4073-84. [PubMed:14664397 ]
  6. Librowski T, Vetulani J, Nalepa I: Carane derivative stereoisomers of different local anaesthetic and antiplatelet activity similarly potentiate forskolin-stimulated cyclic AMP response and bind to beta-adrenoceptors in the rat brain cortex. J Pharm Pharmacol. 2004 Nov;56(11):1429-34. [PubMed:15525450 ]
  7. Moniczewski A, Librowski T, Lochynski S, Strub D: Evaluation of the irritating influence of carane derivatives and their antioxidant properties in a deoxyribose degradation test. Pharmacol Rep. 2011;63(1):120-9. [PubMed:21441619 ]
  8. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  9. 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 ]
  10. 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 ]
  11. 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 ]
  12. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.