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Showing metabocard for Norbicycloekasantalal (HMDB0036719)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:53:20 UTC
Update Date2022-03-07 02:55:02 UTC
HMDB IDHMDB0036719
Secondary Accession Numbers
  • HMDB36719
Metabolite Identification
Common NameNorbicycloekasantalal
DescriptionNorbicycloekasantalal 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 a small amount of articles have been published on Norbicycloekasantalal.
Structure
Data?1563862915
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036719 (Norbicycloekasantalal)


  Mrv0541 02241218072D          

 12 13  0  0  0  0            999 V2000
   -0.7776   -0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776   -0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144   -0.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192   -1.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1409   -1.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537   -0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    0.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144    1.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241    0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -0.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  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
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0036719 (Norbicycloekasantalal)

HMDB0036719
     RDKit          3D
Norbicycloekasantalal
 28 29  0  0  0  0  0  0  0  0999 V2000
   -0.1800    2.4130    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.1349    0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621    0.5618    0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131   -0.1735   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -1.4035   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512   -1.2145    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944   -0.6648    1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109   -0.0314   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379    0.0664   -1.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372   -0.0369    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037   -0.0593    1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591   -1.0790    2.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334    2.7538   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079    3.1472    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538    1.2004    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530   -0.5382    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894    0.4250   -1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1119   -1.5115   -1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629   -2.3421   -0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925   -2.1194    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -0.2867    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824   -1.3415    1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073    0.9504   -2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679   -0.8016   -2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216    0.2998   -2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748   -0.9911   -0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286    0.7651   -0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725    0.8773    2.0595 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
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
  8  2  1  0
  7  3  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 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
 11 28  1  0
M  END
Download

3D SDF for HMDB0036719 (Norbicycloekasantalal)


  Mrv0541 02241218072D          

 12 13  0  0  0  0            999 V2000
   -0.7776   -0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776   -0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144   -0.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192   -1.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1409   -1.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537   -0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    0.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144    1.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241    0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -0.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  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
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036719

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(CC=O)C2CCC(C2)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O/c1-8-9-3-4-10(7-9)11(8,2)5-6-12/h6,9-10H,1,3-5,7H2,2H3

> <INCHI_KEY>
DQFZAJLLIXCPGQ-UHFFFAOYSA-N

> <FORMULA>
C11H16O

> <MOLECULAR_WEIGHT>
164.2441

> <EXACT_MASS>
164.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.890254110127195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}acetaldehyde

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
1.8253057643333332

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.261294271554217

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9640445796658526

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
48.99079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}acetaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036719 (Norbicycloekasantalal)

HMDB0036719
     RDKit          3D
Norbicycloekasantalal
 28 29  0  0  0  0  0  0  0  0999 V2000
   -0.1800    2.4130    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.1349    0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621    0.5618    0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131   -0.1735   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -1.4035   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512   -1.2145    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944   -0.6648    1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109   -0.0314   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379    0.0664   -1.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372   -0.0369    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037   -0.0593    1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591   -1.0790    2.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334    2.7538   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079    3.1472    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538    1.2004    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530   -0.5382    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894    0.4250   -1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1119   -1.5115   -1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629   -2.3421   -0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925   -2.1194    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -0.2867    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824   -1.3415    1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073    0.9504   -2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679   -0.8016   -2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216    0.2998   -2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748   -0.9911   -0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286    0.7651   -0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725    0.8773    2.0595 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
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
  8  2  1  0
  7  3  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 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
 11 28  1  0
M  END
Download

PDB for HMDB0036719 (Norbicycloekasantalal)

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      -1.452  -1.782   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.452  -0.462   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.640  -1.650   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.716  -3.102   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.263  -2.574   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.660  -1.386   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.065   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.320   0.858   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.320   2.311   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.640   3.102   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.792   1.254   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.244  -1.518   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5    7   12                                                  
CONECT    7    2    6    8   11                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    7                                                            
CONECT   12    6                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0036719 (Norbicycloekasantalal)

COMPND    HMDB0036719
HETATM    1  C1  UNL     1      -0.180   2.413   0.171  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.174   1.135   0.159  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.462   0.562   0.639  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.213  -0.174  -0.450  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.377  -1.404  -0.757  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.151  -1.214   0.152  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.894  -0.665   1.380  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.611  -0.031  -0.330  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.638   0.066  -1.851  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.037  -0.037   0.094  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.304  -0.059   1.527  1.00  0.00           C  
HETATM   12  O1  UNL     1      -2.359  -1.079   2.224  1.00  0.00           O  
HETATM   13  H1  UNL     1      -1.133   2.754  -0.195  1.00  0.00           H  
HETATM   14  H2  UNL     1       0.508   3.147   0.563  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.054   1.200   1.260  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.153  -0.538   0.019  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.489   0.425  -1.306  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.112  -1.512  -1.801  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.863  -2.342  -0.367  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.393  -2.119   0.342  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.250  -0.287   2.157  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.682  -1.342   1.710  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.307   0.950  -2.068  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.168  -0.802  -2.292  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.322   0.300  -2.304  1.00  0.00           H  
HETATM   26  H14 UNL     1      -2.475  -0.991  -0.332  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.629   0.765  -0.405  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.472   0.877   2.059  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3    8
CONECT    3    4    7   15
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7    8   20
CONECT    7   21   22
CONECT    8    9   10
CONECT    9   23   24   25
CONECT   10   11   26   27
CONECT   11   12   12   28
END
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SMILES for HMDB0036719 (Norbicycloekasantalal)

CC1(CC=O)C2CCC(C2)C1=C
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INCHI for HMDB0036719 (Norbicycloekasantalal)

InChI=1S/C11H16O/c1-8-9-3-4-10(7-9)11(8,2)5-6-12/h6,9-10H,1,3-5,7H2,2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
10,11,12,13-Tetranor-b-santal-3(15)-en-9-alHMDB
exo-NorbicycloekasantalalHMDB
Chemical FormulaC11H16O
Average Molecular Weight164.2441
Monoisotopic Molecular Weight164.120115134
IUPAC Name2-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}acetaldehyde
Traditional Name2-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}acetaldehyde
CAS Registry Number37720-84-6
SMILES
CC1(CC=O)C2CCC(C2)C1=C
InChI Identifier
InChI=1S/C11H16O/c1-8-9-3-4-10(7-9)11(8,2)5-6-12/h6,9-10H,1,3-5,7H2,2H3
InChI KeyDQFZAJLLIXCPGQ-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
  • Bicyclic monoterpenoid
  • Alpha-hydrogen aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility90.34 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP2.95ALOGPS
logP1.83ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)16.26ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.99 m³·mol⁻¹ChemAxon
Polarizability18.89 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
DarkChem[M+H]+135.80931661259
DarkChem[M-H]-133.25231661259
DeepCCS[M+H]+136.72330932474
DeepCCS[M-H]-132.97930932474
DeepCCS[M-2H]-170.530932474
DeepCCS[M+Na]+146.03930932474
AllCCS[M+H]+137.032859911
AllCCS[M+H-H2O]+132.732859911
AllCCS[M+NH4]+140.932859911
AllCCS[M+Na]+142.132859911
AllCCS[M-H]-140.832859911
AllCCS[M+Na-2H]-141.732859911
AllCCS[M+HCOO]-142.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
NorbicycloekasantalalCC1(CC=O)C2CCC(C2)C1=C1759.8Standard polar33892256
NorbicycloekasantalalCC1(CC=O)C2CCC(C2)C1=C1195.5Standard non polar33892256
NorbicycloekasantalalCC1(CC=O)C2CCC(C2)C1=C1262.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Norbicycloekasantalal,1TMS,isomer #1C=C1C2CCC(C2)C1(C)C=CO[Si](C)(C)C1379.7Semi standard non polar33892256
Norbicycloekasantalal,1TMS,isomer #1C=C1C2CCC(C2)C1(C)C=CO[Si](C)(C)C1363.7Standard non polar33892256
Norbicycloekasantalal,1TBDMS,isomer #1C=C1C2CCC(C2)C1(C)C=CO[Si](C)(C)C(C)(C)C1618.5Semi standard non polar33892256
Norbicycloekasantalal,1TBDMS,isomer #1C=C1C2CCC(C2)C1(C)C=CO[Si](C)(C)C(C)(C)C1602.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Norbicycloekasantalal GC-MS (Non-derivatized) - 70eV, Positivesplash10-01bi-7900000000-6b11e1abdca4edaa85292017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Norbicycloekasantalal 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 - Norbicycloekasantalal 10V, Positive-QTOFsplash10-014i-0900000000-0fa99bca18a6f5845bcc2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norbicycloekasantalal 20V, Positive-QTOFsplash10-014i-3900000000-fdd24a1088e953730f202016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norbicycloekasantalal 40V, Positive-QTOFsplash10-0gb9-9200000000-eeb60b7daa0a0ce934d52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norbicycloekasantalal 10V, Negative-QTOFsplash10-03di-0900000000-1d5a8151d586c053fc622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norbicycloekasantalal 20V, Negative-QTOFsplash10-03di-1900000000-9ec14346b007f7feefc12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norbicycloekasantalal 40V, Negative-QTOFsplash10-0006-9800000000-a27f6ac0d9f77f632d832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norbicycloekasantalal 10V, Positive-QTOFsplash10-01b9-8900000000-a1d18bf1c707dd493feb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norbicycloekasantalal 20V, Positive-QTOFsplash10-00kf-9800000000-54a91766966c31afb86d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norbicycloekasantalal 40V, Positive-QTOFsplash10-00kf-9000000000-6ae9f1f0005548f8cfdd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norbicycloekasantalal 10V, Negative-QTOFsplash10-03di-0900000000-defd12a7f890bc9459182021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norbicycloekasantalal 20V, Negative-QTOFsplash10-03di-0900000000-9f239c144ab5752067d92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norbicycloekasantalal 40V, Negative-QTOFsplash10-02ai-0900000000-3af1ec2fba71467fc6612021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB015656
KNApSAcK IDC00021856
Chemspider ID35014222
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85320720
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1856721
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.