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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:22:44 UTC

Update Date

2022-03-07 02:54:29 UTC

HMDB ID

HMDB0035399

Secondary Accession Numbers

HMDB35399

Metabolite Identification

Common Name

Cartorimine

Description

Cartorimine belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. Cartorimine has been detected, but not quantified in, fats and oils and herbs and spices. This could make cartorimine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cartorimine.

Structure

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

HMDB0035399
     RDKit          3D
Cartorimine
 35 37  0  0  0  0  0  0  0  0999 V2000
   -3.9761   -1.4742    1.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609   -0.8439    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257   -0.2202    2.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761    0.6407    1.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669    0.9857    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456    2.4071   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815    2.7424   -1.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4468    0.7364   -0.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791   -0.6499   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826   -1.2235   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329   -2.2017   -1.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727   -3.3768   -1.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689   -1.8592   -2.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730    0.0058   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -0.0885   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    0.2799   -1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336    0.2262   -0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808   -0.2183    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1510   -0.2629    0.4889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -0.5933    1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956   -0.5254    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534   -0.4653    3.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333    1.1357    2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850    2.5746    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242    3.0508    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989    2.9491   -1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149   -1.0735   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   -1.6769    0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668   -1.2716   -2.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279    0.3311   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848    0.6393   -2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322    0.5312   -1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541    0.5483    0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414   -0.9335    2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040   -0.8257    1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
  9  2  1  0
 21 15  1  0
 14  5  1  0
  3 22  1  0
  4 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 13 29  1  0
 14 30  1  0
 16 31  1  0
 17 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
M  END

  Mrv0541 02241219222D          

 21 23  0  0  0  0            999 V2000
    0.5080    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530   -0.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9559   -0.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134    0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9559    1.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359   -0.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6644   -0.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263   -1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429   -1.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991   -1.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703   -1.5641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345    1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9164    0.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950    1.8790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703    1.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431    0.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530   -1.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379   -1.8790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035399

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC12OC(C(C1C1=CC=C(O)C=C1)C(O)=O)C(=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O6/c16-7-15-6-5-10(18)13(21-15)11(14(19)20)12(15)8-1-3-9(17)4-2-8/h1-6,11-13,16-17H,7H2,(H,19,20)

> <INCHI_KEY>
IJGLRFRYPAUECC-UHFFFAOYSA-N

> <FORMULA>
C15H14O6

> <MOLECULAR_WEIGHT>
290.2681

> <EXACT_MASS>
290.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
27.659923629241263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(hydroxymethyl)-7-(4-hydroxyphenyl)-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6-carboxylic acid

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.7979431563333339

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.499326857716769

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8358231982829074

> <JCHEM_PKA_STRONGEST_BASIC>
-3.105167096534247

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
72.2546

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(hydroxymethyl)-7-(4-hydroxyphenyl)-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035399
     RDKit          3D
Cartorimine
 35 37  0  0  0  0  0  0  0  0999 V2000
   -3.9761   -1.4742    1.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609   -0.8439    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257   -0.2202    2.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761    0.6407    1.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669    0.9857    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456    2.4071   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815    2.7424   -1.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4468    0.7364   -0.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791   -0.6499   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826   -1.2235   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329   -2.2017   -1.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727   -3.3768   -1.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689   -1.8592   -2.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730    0.0058   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -0.0885   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    0.2799   -1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336    0.2262   -0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808   -0.2183    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1510   -0.2629    0.4889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -0.5933    1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956   -0.5254    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534   -0.4653    3.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333    1.1357    2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850    2.5746    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242    3.0508    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989    2.9491   -1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149   -1.0735   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   -1.6769    0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668   -1.2716   -2.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279    0.3311   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848    0.6393   -2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322    0.5312   -1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541    0.5483    0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414   -0.9335    2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040   -0.8257    1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
  9  2  1  0
 21 15  1  0
 14  5  1  0
  3 22  1  0
  4 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 13 29  1  0
 14 30  1  0
 16 31  1  0
 17 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  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       0.948   1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.948  -0.237   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.152  -1.197   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.651  -0.856   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.318   0.528   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.651   1.914   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.152   2.255   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.440  -0.905   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.716  -0.037   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.107  -0.710   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.222  -2.252   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.947  -3.122   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.558  -2.452   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.611  -2.920   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.438   1.973   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.711   1.107   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.551   3.507   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.611   3.117   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.694   0.225   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.152  -2.737   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.817  -3.507   0.000  0.00  0.00           O+0
CONECT    1    2    7   15                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4   19   20                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   18                                                  
CONECT    7    1    6   19                                                  
CONECT    8    2    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13    8   12                                                       
CONECT   14   11                                                            
CONECT   15    1   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    6                                                            
CONECT   19    3    7                                                       
CONECT   20    3   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0035399
HETATM    1  O1  UNL     1      -3.976  -1.474   1.630  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.961  -0.844   1.249  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.026  -0.220   2.194  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.176   0.641   1.656  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.167   0.986   0.213  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.746   2.407  -0.005  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.681   2.742  -1.331  1.00  0.00           O  
HETATM    8  O3  UNL     1      -2.447   0.736  -0.332  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.579  -0.650  -0.181  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.183  -1.224  -0.382  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.133  -2.202  -1.474  1.00  0.00           C  
HETATM   12  O4  UNL     1      -0.773  -3.377  -1.212  1.00  0.00           O  
HETATM   13  O5  UNL     1      -1.469  -1.859  -2.759  1.00  0.00           O  
HETATM   14  C9  UNL     1      -0.373   0.006  -0.627  1.00  0.00           C  
HETATM   15  C10 UNL     1       1.032  -0.089  -0.268  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.978   0.280  -1.202  1.00  0.00           C  
HETATM   17  C12 UNL     1       3.334   0.226  -0.963  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.781  -0.218   0.273  1.00  0.00           C  
HETATM   19  O6  UNL     1       5.151  -0.263   0.489  1.00  0.00           O  
HETATM   20  C14 UNL     1       2.857  -0.593   1.227  1.00  0.00           C  
HETATM   21  C15 UNL     1       1.496  -0.525   0.949  1.00  0.00           C  
HETATM   22  H1  UNL     1      -2.053  -0.465   3.244  1.00  0.00           H  
HETATM   23  H2  UNL     1      -0.433   1.136   2.298  1.00  0.00           H  
HETATM   24  H3  UNL     1       0.185   2.575   0.556  1.00  0.00           H  
HETATM   25  H4  UNL     1      -1.524   3.051   0.487  1.00  0.00           H  
HETATM   26  H5  UNL     1      -1.599   2.949  -1.649  1.00  0.00           H  
HETATM   27  H6  UNL     1      -3.315  -1.074  -0.876  1.00  0.00           H  
HETATM   28  H7  UNL     1      -0.821  -1.677   0.573  1.00  0.00           H  
HETATM   29  H8  UNL     1      -2.267  -1.272  -2.913  1.00  0.00           H  
HETATM   30  H9  UNL     1      -0.528   0.331  -1.692  1.00  0.00           H  
HETATM   31  H10 UNL     1       1.685   0.639  -2.197  1.00  0.00           H  
HETATM   32  H11 UNL     1       4.032   0.531  -1.742  1.00  0.00           H  
HETATM   33  H12 UNL     1       5.654   0.548   0.877  1.00  0.00           H  
HETATM   34  H13 UNL     1       3.241  -0.934   2.176  1.00  0.00           H  
HETATM   35  H14 UNL     1       0.804  -0.826   1.712  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    9
CONECT    3    4    4   22
CONECT    4    5   23
CONECT    5    6    8   14
CONECT    6    7   24   25
CONECT    7   26
CONECT    8    9
CONECT    9   10   27
CONECT   10   11   14   28
CONECT   11   12   12   13
CONECT   13   29
CONECT   14   15   30
CONECT   15   16   16   21
CONECT   16   17   31
CONECT   17   18   18   32
CONECT   18   19   20
CONECT   19   33
CONECT   20   21   21   34
CONECT   21   35
END

HMDB0035399
     RDKit          3D
Cartorimine
 35 37  0  0  0  0  0  0  0  0999 V2000
   -3.9761   -1.4742    1.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609   -0.8439    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257   -0.2202    2.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761    0.6407    1.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669    0.9857    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456    2.4071   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815    2.7424   -1.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4468    0.7364   -0.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791   -0.6499   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826   -1.2235   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329   -2.2017   -1.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727   -3.3768   -1.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689   -1.8592   -2.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730    0.0058   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -0.0885   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    0.2799   -1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336    0.2262   -0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808   -0.2183    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1510   -0.2629    0.4889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -0.5933    1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956   -0.5254    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534   -0.4653    3.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333    1.1357    2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850    2.5746    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242    3.0508    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989    2.9491   -1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149   -1.0735   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   -1.6769    0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668   -1.2716   -2.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279    0.3311   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848    0.6393   -2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322    0.5312   -1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541    0.5483    0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414   -0.9335    2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040   -0.8257    1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
  9  2  1  0
 21 15  1  0
 14  5  1  0
  3 22  1  0
  4 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 13 29  1  0
 14 30  1  0
 16 31  1  0
 17 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-(Hydroxymethyl)-7-(4-hydroxyphenyl)-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6-carboxylate	HMDB
Cartorimine	MeSH

Chemical Formula

C₁₅H₁₄O₆

Average Molecular Weight

290.2681

Monoisotopic Molecular Weight

290.07903818

IUPAC Name

1-(hydroxymethyl)-7-(4-hydroxyphenyl)-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6-carboxylic acid

Traditional Name

1-(hydroxymethyl)-7-(4-hydroxyphenyl)-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6-carboxylic acid

CAS Registry Number

Not Available

SMILES

OCC12OC(C(C1C1=CC=C(O)C=C1)C(O)=O)C(=O)C=C2

InChI Identifier

InChI=1S/C15H14O6/c16-7-15-6-5-10(18)13(21-15)11(14(19)20)12(15)8-1-3-9(17)4-2-8/h1-6,11-13,16-17H,7H2,(H,19,20)

InChI Key

IJGLRFRYPAUECC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Dihydropyranones

Alternative Parents

Substituents

1-hydroxy-2-unsubstituted benzenoid
Dihydropyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Ketone
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035399)
Cytoplasm (HMDB: HMDB0035399)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035399)

Source

Exogenous

Exogenous (HMDB: HMDB0035399)

Food

Food (HMDB: HMDB0035399)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0035399)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035399)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	206 - 207 °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	3.82 g/L	ALOGPS
logP	1.04	ALOGPS
logP	0.8	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.84	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	72.25 m³·mol⁻¹	ChemAxon
Polarizability	27.66 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	168.733	31661259
DarkChem	[M-H]-	166.319	31661259
DeepCCS	[M-2H]-	195.61	30932474
DeepCCS	[M+Na]+	171.005	30932474
AllCCS	[M+H]+	165.7	32859911
AllCCS	[M+H-H2O]+	162.3	32859911
AllCCS	[M+NH4]+	169.0	32859911
AllCCS	[M+Na]+	169.9	32859911
AllCCS	[M-H]-	166.5	32859911
AllCCS	[M+Na-2H]-	166.1	32859911
AllCCS	[M+HCOO]-	165.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cartorimine	OCC12OC(C(C1C1=CC=C(O)C=C1)C(O)=O)C(=O)C=C2	4171.6	Standard polar	33892256
Cartorimine	OCC12OC(C(C1C1=CC=C(O)C=C1)C(O)=O)C(=O)C=C2	2577.4	Standard non polar	33892256
Cartorimine	OCC12OC(C(C1C1=CC=C(O)C=C1)C(O)=O)C(=O)C=C2	2790.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cartorimine,1TMS,isomer #1	C[Si](C)(C)OCC12C=CC(=O)C(O1)C(C(=O)O)C2C1=CC=C(O)C=C1	2699.4	Semi standard non polar	33892256
Cartorimine,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2C(C(=O)O)C3OC2(CO)C=CC3=O)C=C1	2747.7	Semi standard non polar	33892256
Cartorimine,1TMS,isomer #3	C[Si](C)(C)OC(=O)C1C2OC(CO)(C=CC2=O)C1C1=CC=C(O)C=C1	2687.8	Semi standard non polar	33892256
Cartorimine,1TMS,isomer #4	C[Si](C)(C)OC1=C2OC(CO)(C=C1)C(C1=CC=C(O)C=C1)C2C(=O)O	2742.2	Semi standard non polar	33892256
Cartorimine,2TMS,isomer #1	C[Si](C)(C)OCC12C=CC(=O)C(O1)C(C(=O)O[Si](C)(C)C)C2C1=CC=C(O)C=C1	2632.3	Semi standard non polar	33892256
Cartorimine,2TMS,isomer #2	C[Si](C)(C)OCC12C=CC(=O)C(O1)C(C(=O)O)C2C1=CC=C(O[Si](C)(C)C)C=C1	2683.6	Semi standard non polar	33892256
Cartorimine,2TMS,isomer #3	C[Si](C)(C)OCC12C=CC(O[Si](C)(C)C)=C(O1)C(C(=O)O)C2C1=CC=C(O)C=C1	2706.0	Semi standard non polar	33892256
Cartorimine,2TMS,isomer #4	C[Si](C)(C)OC(=O)C1C2OC(CO)(C=CC2=O)C1C1=CC=C(O[Si](C)(C)C)C=C1	2679.3	Semi standard non polar	33892256
Cartorimine,2TMS,isomer #5	C[Si](C)(C)OC1=C2OC(CO)(C=C1)C(C1=CC=C(O[Si](C)(C)C)C=C1)C2C(=O)O	2751.4	Semi standard non polar	33892256
Cartorimine,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1C2=C(O[Si](C)(C)C)C=CC(CO)(O2)C1C1=CC=C(O)C=C1	2707.0	Semi standard non polar	33892256
Cartorimine,3TMS,isomer #1	C[Si](C)(C)OCC12C=CC(=O)C(O1)C(C(=O)O[Si](C)(C)C)C2C1=CC=C(O[Si](C)(C)C)C=C1	2627.8	Semi standard non polar	33892256
Cartorimine,3TMS,isomer #2	C[Si](C)(C)OCC12C=CC(O[Si](C)(C)C)=C(O1)C(C(=O)O[Si](C)(C)C)C2C1=CC=C(O)C=C1	2650.6	Semi standard non polar	33892256
Cartorimine,3TMS,isomer #3	C[Si](C)(C)OCC12C=CC(O[Si](C)(C)C)=C(O1)C(C(=O)O)C2C1=CC=C(O[Si](C)(C)C)C=C1	2716.2	Semi standard non polar	33892256
Cartorimine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1C2=C(O[Si](C)(C)C)C=CC(CO)(O2)C1C1=CC=C(O[Si](C)(C)C)C=C1	2704.0	Semi standard non polar	33892256
Cartorimine,4TMS,isomer #1	C[Si](C)(C)OCC12C=CC(O[Si](C)(C)C)=C(O1)C(C(=O)O[Si](C)(C)C)C2C1=CC=C(O[Si](C)(C)C)C=C1	2698.9	Semi standard non polar	33892256
Cartorimine,4TMS,isomer #1	C[Si](C)(C)OCC12C=CC(O[Si](C)(C)C)=C(O1)C(C(=O)O[Si](C)(C)C)C2C1=CC=C(O[Si](C)(C)C)C=C1	2679.4	Standard non polar	33892256
Cartorimine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC12C=CC(=O)C(O1)C(C(=O)O)C2C1=CC=C(O)C=C1	2966.0	Semi standard non polar	33892256
Cartorimine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2C(C(=O)O)C3OC2(CO)C=CC3=O)C=C1	3017.5	Semi standard non polar	33892256
Cartorimine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1C2OC(CO)(C=CC2=O)C1C1=CC=C(O)C=C1	2951.7	Semi standard non polar	33892256
Cartorimine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C2OC(CO)(C=C1)C(C1=CC=C(O)C=C1)C2C(=O)O	3045.1	Semi standard non polar	33892256
Cartorimine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC12C=CC(=O)C(O1)C(C(=O)O[Si](C)(C)C(C)(C)C)C2C1=CC=C(O)C=C1	3155.3	Semi standard non polar	33892256
Cartorimine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC12C=CC(=O)C(O1)C(C(=O)O)C2C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3233.1	Semi standard non polar	33892256
Cartorimine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC12C=CC(O[Si](C)(C)C(C)(C)C)=C(O1)C(C(=O)O)C2C1=CC=C(O)C=C1	3211.9	Semi standard non polar	33892256
Cartorimine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1C2OC(CO)(C=CC2=O)C1C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3184.5	Semi standard non polar	33892256
Cartorimine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C2OC(CO)(C=C1)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2C(=O)O	3264.6	Semi standard non polar	33892256
Cartorimine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1C2=C(O[Si](C)(C)C(C)(C)C)C=CC(CO)(O2)C1C1=CC=C(O)C=C1	3210.3	Semi standard non polar	33892256
Cartorimine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC12C=CC(=O)C(O1)C(C(=O)O[Si](C)(C)C(C)(C)C)C2C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3349.6	Semi standard non polar	33892256
Cartorimine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC12C=CC(O[Si](C)(C)C(C)(C)C)=C(O1)C(C(=O)O[Si](C)(C)C(C)(C)C)C2C1=CC=C(O)C=C1	3399.4	Semi standard non polar	33892256
Cartorimine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC12C=CC(O[Si](C)(C)C(C)(C)C)=C(O1)C(C(=O)O)C2C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3479.1	Semi standard non polar	33892256
Cartorimine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1C2=C(O[Si](C)(C)C(C)(C)C)C=CC(CO)(O2)C1C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3436.5	Semi standard non polar	33892256
Cartorimine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC12C=CC(O[Si](C)(C)C(C)(C)C)=C(O1)C(C(=O)O[Si](C)(C)C(C)(C)C)C2C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3618.2	Semi standard non polar	33892256
Cartorimine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC12C=CC(O[Si](C)(C)C(C)(C)C)=C(O1)C(C(=O)O[Si](C)(C)C(C)(C)C)C2C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3512.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cartorimine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-8890000000-2424bbbcbacd1cc84ff3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cartorimine GC-MS (3 TMS) - 70eV, Positive	splash10-0udl-5301900000-995b20f6e4957c92864c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cartorimine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cartorimine 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 - Cartorimine 10V, Positive-QTOF	splash10-006x-0090000000-9456e955a01a08b28a56	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cartorimine 20V, Positive-QTOF	splash10-0adj-0390000000-d906106521bf1ca2bceb	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cartorimine 40V, Positive-QTOF	splash10-0a6r-7930000000-479d9fb9e36984193b35	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cartorimine 10V, Negative-QTOF	splash10-000j-0090000000-259366388daf011b6b71	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cartorimine 20V, Negative-QTOF	splash10-0002-0090000000-a9c970eb4ac22108539f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cartorimine 40V, Negative-QTOF	splash10-0wmi-8790000000-ca4293c2346aeec2d19f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cartorimine 10V, Negative-QTOF	splash10-000i-0090000000-3ce5fa19f01192f2bc29	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cartorimine 20V, Negative-QTOF	splash10-000f-0190000000-c47ba602b9d3e2326265	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cartorimine 40V, Negative-QTOF	splash10-0409-1980000000-5188193a669ad68b4da8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cartorimine 10V, Positive-QTOF	splash10-006x-0090000000-d9f5bf0d4c97debbdb61	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cartorimine 20V, Positive-QTOF	splash10-0006-0290000000-b945ce4636c25f7e1f79	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cartorimine 40V, Positive-QTOF	splash10-05r0-1970000000-621e7ba4a6c4a90b7206	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB014074

KNApSAcK ID

C00046653

Chemspider ID

2703131

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3461265

PDB ID

Not Available

ChEBI ID

174760

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Cartorimine (HMDB0035399)

MOL for HMDB0035399 (Cartorimine)

3D MOL for HMDB0035399 (Cartorimine)

3D SDF for HMDB0035399 (Cartorimine)

3D-SDF for HMDB0035399 (Cartorimine)

PDB for HMDB0035399 (Cartorimine)

3D PDB for HMDB0035399 (Cartorimine)

SMILES for HMDB0035399 (Cartorimine)

INCHI for HMDB0035399 (Cartorimine)

Structure for HMDB0035399 (Cartorimine)

3D Structure for HMDB0035399 (Cartorimine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra