Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:59:37 UTC

Update Date

2022-03-07 02:55:04 UTC

HMDB ID

HMDB0036817

Secondary Accession Numbers

HMDB36817

Metabolite Identification

Common Name

Norecasantalic acid

Description

Norecasantalic acid, also known as norecasantalate, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Norecasantalic acid is a weakly acidic compound (based on its pKa).

Structure

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

HMDB0036817
     RDKit          3D
Norecasantalic acid
 29 31  0  0  0  0  0  0  0  0999 V2000
    1.0254   -0.0004   -1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454    0.2617   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564    0.9340    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    0.4405    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262   -0.5238    0.8444 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971    1.1914    2.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399    1.2284   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588    0.4063   -1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674   -0.9069   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660   -0.4875    0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953    1.0324    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572   -0.9276    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1259   -2.2577    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    0.8867   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769   -0.7174   -2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657   -0.5633   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256    1.0722    1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460    2.0212    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9733    1.3431    2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484    2.1999   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019    0.3605   -2.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736    0.8708   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201   -1.7971   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226   -1.0260    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448    1.4517    1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599    1.3731    0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -2.5767    1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838   -2.2301    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757   -3.0599   -0.2473 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  2  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  2  1  0
 11  7  1  0
 12  9  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
M  END

HMDB0036817
     RDKit          3D
Norecasantalic acid
 29 31  0  0  0  0  0  0  0  0999 V2000
    1.0254   -0.0004   -1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454    0.2617   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564    0.9340    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    0.4405    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262   -0.5238    0.8444 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971    1.1914    2.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399    1.2284   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588    0.4063   -1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674   -0.9069   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660   -0.4875    0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953    1.0324    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572   -0.9276    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1259   -2.2577    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    0.8867   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769   -0.7174   -2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657   -0.5633   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256    1.0722    1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460    2.0212    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9733    1.3431    2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484    2.1999   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019    0.3605   -2.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736    0.8708   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201   -1.7971   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226   -1.0260    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448    1.4517    1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599    1.3731    0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -2.5767    1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838   -2.2301    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757   -3.0599   -0.2473 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  2  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  2  1  0
 11  7  1  0
 12  9  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  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      -0.793  -3.172   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.793  -3.399   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.585  -2.039   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.566  -1.699   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.453  -2.153   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.907  -1.133   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.266  -0.566   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.039  -0.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.566  -0.566   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.113   0.793   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.018   2.039   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.452   3.399   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.266   2.719   0.000  0.00  0.00           O+0
CONECT    1    2    5    6                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    1    5    7    9                                             
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    3    6    8   10                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   30    0
END

COMPND    HMDB0036817
HETATM    1  C1  UNL     1       1.025  -0.000  -1.599  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.345   0.262  -0.263  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.156   0.934   0.725  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.428   0.441   1.194  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.126  -0.524   0.844  1.00  0.00           O  
HETATM    6  O2  UNL     1       2.997   1.191   2.255  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.840   1.228  -0.570  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.659   0.406  -1.531  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.667  -0.907  -0.775  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.766  -0.487   0.647  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.695   1.032   0.649  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.457  -0.928   0.110  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.126  -2.258   0.491  1.00  0.00           C  
HETATM   14  H1  UNL     1       1.132   0.887  -2.223  1.00  0.00           H  
HETATM   15  H2  UNL     1       0.377  -0.717  -2.145  1.00  0.00           H  
HETATM   16  H3  UNL     1       1.966  -0.563  -1.416  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.526   1.072   1.666  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.346   2.021   0.435  1.00  0.00           H  
HETATM   19  H6  UNL     1       3.973   1.343   2.346  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.548   2.200  -0.848  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.302   0.361  -2.546  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.674   0.871  -1.556  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.120  -1.797  -1.181  1.00  0.00           H  
HETATM   24  H11 UNL     1      -2.323  -1.026   1.400  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.345   1.452   1.579  1.00  0.00           H  
HETATM   26  H13 UNL     1      -2.760   1.373   0.439  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.377  -2.577   1.450  1.00  0.00           H  
HETATM   28  H15 UNL     1       1.184  -2.230   0.670  1.00  0.00           H  
HETATM   29  H16 UNL     1      -0.176  -3.060  -0.247  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    7   12
CONECT    3    4   17   18
CONECT    4    5    5    6
CONECT    6   19
CONECT    7    8   11   20
CONECT    8    9   21   22
CONECT    9   10   12   23
CONECT   10   11   12   24
CONECT   11   25   26
CONECT   12   13
CONECT   13   27   28   29
END

HMDB0036817
     RDKit          3D
Norecasantalic acid
 29 31  0  0  0  0  0  0  0  0999 V2000
    1.0254   -0.0004   -1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454    0.2617   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564    0.9340    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    0.4405    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262   -0.5238    0.8444 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971    1.1914    2.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399    1.2284   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588    0.4063   -1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674   -0.9069   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660   -0.4875    0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953    1.0324    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572   -0.9276    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1259   -2.2577    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    0.8867   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769   -0.7174   -2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657   -0.5633   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256    1.0722    1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460    2.0212    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9733    1.3431    2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484    2.1999   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019    0.3605   -2.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736    0.8708   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201   -1.7971   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226   -1.0260    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448    1.4517    1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599    1.3731    0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -2.5767    1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838   -2.2301    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757   -3.0599   -0.2473 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  2  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  2  1  0
 11  7  1  0
 12  9  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Norecasantalate	Generator
10,11,12,13-Tetranor-a-santalan-9-Oic acid	HMDB
Eka-nortricyclosantalic acid	HMDB
Nortricycloekasantalic acid	HMDB
2-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}acetate	Generator

Chemical Formula

C₁₁H₁₆O₂

Average Molecular Weight

180.2435

Monoisotopic Molecular Weight

180.115029756

IUPAC Name

2-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}acetic acid

Traditional Name

{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}acetic acid

CAS Registry Number

59300-52-6

SMILES

CC12C3CC(CC13)C2(C)CC(O)=O

InChI Identifier

InChI=1S/C11H16O2/c1-10(5-9(12)13)6-3-7-8(4-6)11(7,10)2/h6-8H,3-5H2,1-2H3,(H,12,13)

InChI Key

LDSSHHGVKDZTIX-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

Not Available

Substituents

Not Available

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: HMDB0036817)

Source

Endogenous

Endogenous (HMDB: HMDB0036817)

Plant

Poaceae (HMDB: HMDB0036817)

Animal

Animal (HMDB: HMDB0036817)

Exogenous

Food

Food (HMDB: HMDB0036817)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036817)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036817)

Cellular process

Cell signaling (HMDB: HMDB0036817)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036817)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036817)

Nutrient

Nutrient (HMDB: HMDB0036817)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036817)

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0036817)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	93 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.64 g/L	ALOGPS
logP	2.03	ALOGPS
logP	1.57	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	4.71	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	48.16 m³·mol⁻¹	ChemAxon
Polarizability	19.71 Å³	ChemAxon
Number of Rings	3	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]+	140.449	31661259
DarkChem	[M-H]-	134.014	31661259
DeepCCS	[M-2H]-	176.402	30932474
DeepCCS	[M+Na]+	151.941	30932474
AllCCS	[M+H]+	138.9	32859911
AllCCS	[M+H-H2O]+	135.0	32859911
AllCCS	[M+NH4]+	142.6	32859911
AllCCS	[M+Na]+	143.7	32859911
AllCCS	[M-H]-	143.7	32859911
AllCCS	[M+Na-2H]-	144.1	32859911
AllCCS	[M+HCOO]-	144.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Norecasantalic acid	CC12C3CC(CC13)C2(C)CC(O)=O	2238.2	Standard polar	33892256
Norecasantalic acid	CC12C3CC(CC13)C2(C)CC(O)=O	1380.3	Standard non polar	33892256
Norecasantalic acid	CC12C3CC(CC13)C2(C)CC(O)=O	1391.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Norecasantalic acid,1TMS,isomer #1	CC1(CC(=O)O[Si](C)(C)C)C2CC3C(C2)C31C	1438.0	Semi standard non polar	33892256
Norecasantalic acid,1TBDMS,isomer #1	CC1(CC(=O)O[Si](C)(C)C(C)(C)C)C2CC3C(C2)C31C	1725.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Norecasantalic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00xr-2900000000-b862faef357be8b2419a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norecasantalic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0079-9720000000-c52a9ee9cd826fc87a5d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norecasantalic acid 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 - Norecasantalic acid 10V, Positive-QTOF	splash10-01q9-0900000000-6391abf71a1be9dacede	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norecasantalic acid 20V, Positive-QTOF	splash10-000i-0900000000-95caf276da296ef989dd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norecasantalic acid 40V, Positive-QTOF	splash10-014r-0900000000-f651007f0707c2e41284	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norecasantalic acid 10V, Negative-QTOF	splash10-004r-0900000000-30c5fa0c96fce8a5de96	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norecasantalic acid 20V, Negative-QTOF	splash10-002r-1900000000-717e8317c4633828f5dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norecasantalic acid 40V, Negative-QTOF	splash10-0aou-7900000000-6a5e8922de233c4a761d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norecasantalic acid 10V, Negative-QTOF	splash10-01t9-0900000000-a68514b1ef373a799121	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norecasantalic acid 20V, Negative-QTOF	splash10-004i-0900000000-f1b86528c9f6678e1b5c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norecasantalic acid 40V, Negative-QTOF	splash10-0573-4900000000-14a468fbc6c1b46a0cb7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norecasantalic acid 10V, Positive-QTOF	splash10-01x0-0900000000-d1712e39f9e8c13a1f87	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norecasantalic acid 20V, Positive-QTOF	splash10-01qc-4900000000-73cf27f7780511b23f02	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norecasantalic acid 40V, Positive-QTOF	splash10-01wb-6900000000-adb6ea946819a1ee23f8	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB015764

KNApSAcK ID

C00021848

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100966488

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 Norecasantalic acid (HMDB0036817)

MOL for HMDB0036817 (Norecasantalic acid)

3D MOL for HMDB0036817 (Norecasantalic acid)

3D SDF for HMDB0036817 (Norecasantalic acid)

3D-SDF for HMDB0036817 (Norecasantalic acid)

PDB for HMDB0036817 (Norecasantalic acid)

3D PDB for HMDB0036817 (Norecasantalic acid)

SMILES for HMDB0036817 (Norecasantalic acid)

INCHI for HMDB0036817 (Norecasantalic acid)

Structure for HMDB0036817 (Norecasantalic acid)

3D Structure for HMDB0036817 (Norecasantalic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra