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Showing metabocard for Candicine (HMDB0303388)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 01:31:11 UTC
Update Date2021-09-24 01:31:12 UTC
HMDB IDHMDB0303388
Secondary Accession NumbersNone
Metabolite Identification
Common NameCandicine
DescriptionCandicine is a member of the class of compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. Candicine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Candicine can be found in barley, which makes candicine a potential biomarker for the consumption of this food product. Candicine is a naturally occurring organic compound that is a quaternary ammonium salt with a phenethylamine skeleton. It is the N,N,N-trimethyl derivative of the well-known biogenic amine tyramine, and, being a natural product with a positively charged nitrogen atom in its molecular structure, it is classed as an alkaloid. Although it is found in a variety of plants, including barley, its properties have not been extensively studied with modern techniques. Candicine is toxic after parenteral administration, producing symptoms of neuromuscular blockade; further details are given in the "Pharmacology" section below.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303388 (Candicine)


  Mrv0541 02241214532D          

 13 13  0  0  0  0            999 V2000
   -1.0719   -0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -1.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    0.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -2.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559    1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.8805    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0748    2.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    2.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  1  11   1
M  END
Download

3D MOL for HMDB0303388 (Candicine)

HMDB0303388
     RDKit          3D
Candicine
 31 31  0  0  0  0  0  0  0  0999 V2000
   -2.7334    1.4130    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    0.0462    0.0749 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.0625   -0.7486   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115   -0.5598    1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116    0.0357   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -0.0101    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069   -0.0193    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946    1.1553    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818    1.1293   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0378   -0.0489   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421   -0.0483   -1.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3478   -1.2212   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609   -1.1992   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433    1.5160    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977    1.8145   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9857    1.9924    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9119   -1.2370   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944   -1.5619   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634   -0.1686   -1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975   -1.6206    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5082   -0.5909    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588   -0.0148    2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641    0.9989   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947   -0.7998   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566    0.8700    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -0.9289    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695    2.0830    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    2.0641   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725   -0.0762   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719   -2.1406   -0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207   -2.1238    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
M  CHG  1   2   1
M  END
Download

3D SDF for HMDB0303388 (Candicine)


  Mrv0541 02241214532D          

 13 13  0  0  0  0            999 V2000
   -1.0719   -0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -1.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    0.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -2.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559    1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.8805    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0748    2.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    2.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_ID>
HMDB0303388

> <DATABASE_NAME>
hmdb

> <SMILES>
C[N+](C)(C)CCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,8-9H2,1-3H3/p+1

> <INCHI_KEY>
PTOJXIKSKSASRB-UHFFFAOYSA-O

> <FORMULA>
C11H18NO

> <MOLECULAR_WEIGHT>
180.2667

> <EXACT_MASS>
180.138839203

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.451434736261138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(4-hydroxyphenyl)ethyl]trimethylazanium

> <ALOGPS_LOGP>
-2.42

> <JCHEM_LOGP>
-2.2625981501384125

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.092561188706226

> <JCHEM_PKA_STRONGEST_BASIC>
-5.462460003497303

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
67.2502

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
candicine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303388 (Candicine)

HMDB0303388
     RDKit          3D
Candicine
 31 31  0  0  0  0  0  0  0  0999 V2000
   -2.7334    1.4130    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    0.0462    0.0749 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.0625   -0.7486   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115   -0.5598    1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116    0.0357   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -0.0101    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069   -0.0193    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946    1.1553    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818    1.1293   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0378   -0.0489   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421   -0.0483   -1.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3478   -1.2212   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609   -1.1992   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433    1.5160    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977    1.8145   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9857    1.9924    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9119   -1.2370   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944   -1.5619   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634   -0.1686   -1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975   -1.6206    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5082   -0.5909    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588   -0.0148    2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641    0.9989   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947   -0.7998   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566    0.8700    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -0.9289    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695    2.0830    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    2.0641   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725   -0.0762   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719   -2.1406   -0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207   -2.1238    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
M  CHG  1   2   1
M  END
Download

PDB for HMDB0303388 (Candicine)

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      -2.001  -1.110   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.001  -2.648   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.669  -3.418   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.666  -2.648   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.666  -1.107   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.666  -0.338   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.666   1.200   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.666   1.973   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.669  -4.958   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.851   3.243   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.666   3.510   0.000  0.00  0.00           N+1
HETATM   12  C   UNK     0       0.140   4.958   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.001   4.283   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7   11                                                       
CONECT    9    3                                                            
CONECT   10   11                                                            
CONECT   11    8   10   12   13                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0303388 (Candicine)

COMPND    HMDB0303388
HETATM    1  C1  UNL     1      -2.733   1.413   0.122  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.284   0.046   0.075  1.00  0.00           N1+
HETATM    3  C2  UNL     1      -3.062  -0.749  -0.856  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.412  -0.560   1.391  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.912   0.036  -0.395  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.008  -0.010   0.809  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.407  -0.019   0.271  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.095   1.155   0.044  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.382   1.129  -0.452  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.038  -0.049  -0.742  1.00  0.00           C  
HETATM   11  O1  UNL     1       5.342  -0.048  -1.243  1.00  0.00           O  
HETATM   12  C10 UNL     1       3.348  -1.221  -0.514  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.061  -1.199  -0.018  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.743   1.516   0.570  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.698   1.815  -0.929  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.986   1.992   0.692  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.912  -1.237  -0.338  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.394  -1.562  -1.213  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.363  -0.169  -1.747  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.097  -1.621   1.304  1.00  0.00           H  
HETATM   21  H8  UNL     1      -3.508  -0.591   1.606  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.859  -0.015   2.168  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.664   0.999  -0.926  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.695  -0.800  -1.083  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.157   0.870   1.442  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.157  -0.929   1.416  1.00  0.00           H  
HETATM   27  H14 UNL     1       1.569   2.083   0.275  1.00  0.00           H  
HETATM   28  H15 UNL     1       3.921   2.064  -0.629  1.00  0.00           H  
HETATM   29  H16 UNL     1       6.073  -0.076  -0.514  1.00  0.00           H  
HETATM   30  H17 UNL     1       3.872  -2.141  -0.745  1.00  0.00           H  
HETATM   31  H18 UNL     1       1.521  -2.124   0.160  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4    5
CONECT    3   17   18   19
CONECT    4   20   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8    8   13
CONECT    8    9   27
CONECT    9   10   10   28
CONECT   10   11   12
CONECT   11   29
CONECT   12   13   13   30
CONECT   13   31
END
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SMILES for HMDB0303388 (Candicine)

C[N+](C)(C)CCC1=CC=C(O)C=C1
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INCHI for HMDB0303388 (Candicine)

InChI=1S/C11H17NO/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,8-9H2,1-3H3/p+1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC11H18NO
Average Molecular Weight180.2667
Monoisotopic Molecular Weight180.138839203
IUPAC Name[2-(4-hydroxyphenyl)ethyl]trimethylazanium
Traditional Namecandicine
CAS Registry NumberNot Available
SMILES
C[N+](C)(C)CCC1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C11H17NO/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,8-9H2,1-3H3/p+1
InChI KeyPTOJXIKSKSASRB-UHFFFAOYSA-O
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenethylamines
Direct ParentPhenethylamines
Alternative Parents
Substituents
  • Phenethylamine
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Aralkylamine
  • Quaternary ammonium salt
  • Tetraalkylammonium salt
  • Amine
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic salt
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organic cation
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2.4ALOGPS
logP-2.3ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)10.09ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity67.25 m³·mol⁻¹ChemAxon
Polarizability21.45 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+139.10832859911
AllCCS[M+H-H2O]+135.10432859911
AllCCS[M+Na]+143.9132859911
AllCCS[M+NH4]+142.83632859911
AllCCS[M-H]-153.58432859911
AllCCS[M+Na-2H]-154.77732859911
AllCCS[M+HCOO]-156.14932859911
DeepCCS[M+H]+139.20330932474
DeepCCS[M-H]-136.83130932474
DeepCCS[M-2H]-171.90430932474
DeepCCS[M+Na]+146.36430932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.7123 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.36 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid709.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid247.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid129.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid167.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid83.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid349.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid302.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)792.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid986.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid156.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1225.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid183.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid236.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate547.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA433.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water36.5 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Candicine 10V, Positive-QTOFsplash10-001i-0900000000-a634a2b3a41b45bfdaf12019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Candicine 20V, Positive-QTOFsplash10-00e9-1900000000-da1387c3280fa62c96222019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Candicine 40V, Positive-QTOFsplash10-00bc-9200000000-24e67daea0f88b8209ad2019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB012751
KNApSAcK IDC00002319
Chemspider ID21647
KEGG Compound IDC10575
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23135
PDB IDNot Available
ChEBI ID3350
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1842381
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available