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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:53:20 UTC

Update Date

2022-03-07 02:55:02 UTC

HMDB ID

HMDB0036719

Secondary Accession Numbers

HMDB36719

Metabolite Identification

Common Name

Norbicycloekasantalal

Description

Norbicycloekasantalal 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

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

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

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

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

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
10,11,12,13-Tetranor-b-santal-3(15)-en-9-al	HMDB
exo-Norbicycloekasantalal	HMDB

Chemical Formula

C₁₁H₁₆O

Average Molecular Weight

164.2441

Monoisotopic Molecular Weight

164.120115134

IUPAC Name

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

Traditional Name

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

CAS Registry Number

37720-84-6

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 Key

DQFZAJLLIXCPGQ-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic 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 Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036719)

Source

Endogenous

Endogenous (HMDB: HMDB0036719)

Plant

Poaceae (HMDB: HMDB0036719)

Animal

Animal (HMDB: HMDB0036719)

Exogenous

Food

Food (HMDB: HMDB0036719)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Exogenous (HMDB: HMDB0036719)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036719)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036719)

Lipid metabolism pathway (HMDB: HMDB0036719)

Cellular process

Cell signaling (HMDB: HMDB0036719)

Biochemical process

Lipid transport (HMDB: HMDB0036719)

Role

Biological role

Energy source (HMDB: HMDB0036719)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036719)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0036719)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	90.34 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	2.95	ALOGPS
logP	1.83	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	16.26	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	48.99 m³·mol⁻¹	ChemAxon
Polarizability	18.89 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	135.809	31661259
DarkChem	[M-H]-	133.252	31661259
DeepCCS	[M+H]+	136.723	30932474
DeepCCS	[M-H]-	132.979	30932474
DeepCCS	[M-2H]-	170.5	30932474
DeepCCS	[M+Na]+	146.039	30932474
AllCCS	[M+H]+	137.0	32859911
AllCCS	[M+H-H2O]+	132.7	32859911
AllCCS	[M+NH4]+	140.9	32859911
AllCCS	[M+Na]+	142.1	32859911
AllCCS	[M-H]-	140.8	32859911
AllCCS	[M+Na-2H]-	141.7	32859911
AllCCS	[M+HCOO]-	142.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.0 minutes	32390414
Predicted by Siyang on May 30, 2022	15.1229 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.07 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1901.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	535.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	201.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	294.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	373.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	495.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	750.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	147.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1165.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	375.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1290.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	405.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	389.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	516.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	489.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	51.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Norbicycloekasantalal	CC1(CC=O)C2CCC(C2)C1=C	1759.8	Standard polar	33892256
Norbicycloekasantalal	CC1(CC=O)C2CCC(C2)C1=C	1195.5	Standard non polar	33892256
Norbicycloekasantalal	CC1(CC=O)C2CCC(C2)C1=C	1262.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Norbicycloekasantalal,1TMS,isomer #1	C=C1C2CCC(C2)C1(C)C=CO[Si](C)(C)C	1379.7	Semi standard non polar	33892256
Norbicycloekasantalal,1TMS,isomer #1	C=C1C2CCC(C2)C1(C)C=CO[Si](C)(C)C	1363.7	Standard non polar	33892256
Norbicycloekasantalal,1TBDMS,isomer #1	C=C1C2CCC(C2)C1(C)C=CO[Si](C)(C)C(C)(C)C	1618.5	Semi standard non polar	33892256
Norbicycloekasantalal,1TBDMS,isomer #1	C=C1C2CCC(C2)C1(C)C=CO[Si](C)(C)C(C)(C)C	1602.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Norbicycloekasantalal GC-MS (Non-derivatized) - 70eV, Positive	splash10-01bi-7900000000-6b11e1abdca4edaa8529	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norbicycloekasantalal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norbicycloekasantalal 10V, Positive-QTOF	splash10-014i-0900000000-0fa99bca18a6f5845bcc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norbicycloekasantalal 20V, Positive-QTOF	splash10-014i-3900000000-fdd24a1088e953730f20	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norbicycloekasantalal 40V, Positive-QTOF	splash10-0gb9-9200000000-eeb60b7daa0a0ce934d5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norbicycloekasantalal 10V, Negative-QTOF	splash10-03di-0900000000-1d5a8151d586c053fc62	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norbicycloekasantalal 20V, Negative-QTOF	splash10-03di-1900000000-9ec14346b007f7feefc1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norbicycloekasantalal 40V, Negative-QTOF	splash10-0006-9800000000-a27f6ac0d9f77f632d83	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norbicycloekasantalal 10V, Positive-QTOF	splash10-01b9-8900000000-a1d18bf1c707dd493feb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norbicycloekasantalal 20V, Positive-QTOF	splash10-00kf-9800000000-54a91766966c31afb86d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norbicycloekasantalal 40V, Positive-QTOF	splash10-00kf-9000000000-6ae9f1f0005548f8cfdd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norbicycloekasantalal 10V, Negative-QTOF	splash10-03di-0900000000-defd12a7f890bc945918	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norbicycloekasantalal 20V, Negative-QTOF	splash10-03di-0900000000-9f239c144ab5752067d9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norbicycloekasantalal 40V, Negative-QTOF	splash10-02ai-0900000000-3af1ec2fba71467fc661	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015656

KNApSAcK ID

C00021856

Chemspider ID

35014222

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85320720

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1856721

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Norbicycloekasantalal (HMDB0036719)

MOL for HMDB0036719 (Norbicycloekasantalal)

3D MOL for HMDB0036719 (Norbicycloekasantalal)

3D SDF for HMDB0036719 (Norbicycloekasantalal)

3D-SDF for HMDB0036719 (Norbicycloekasantalal)

PDB for HMDB0036719 (Norbicycloekasantalal)

3D PDB for HMDB0036719 (Norbicycloekasantalal)

SMILES for HMDB0036719 (Norbicycloekasantalal)

INCHI for HMDB0036719 (Norbicycloekasantalal)

Structure for HMDB0036719 (Norbicycloekasantalal)

3D Structure for HMDB0036719 (Norbicycloekasantalal)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra