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Showing metabocard for Edulitine (HMDB0030179)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:35:18 UTC
Update Date2023-02-21 17:19:29 UTC
HMDB IDHMDB0030179
Secondary Accession Numbers
  • HMDB30179
Metabolite Identification
Common NameEdulitine
DescriptionEdulitine, also known as robustinin, belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. Based on a literature review very few articles have been published on Edulitine.
Structure
Data?1676999969
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030179 (Edulitine)


  Mrv0541 03131302452D          

 15 16  0  0  0  0            999 V2000
    0.0295   -3.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850   -3.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295   -4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439   -3.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584   -3.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584   -4.8027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -3.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295   -5.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439   -6.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584   -2.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873   -4.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  2  0  0  0  0
M  END
Download

3D MOL for HMDB0030179 (Edulitine)

HMDB0030179
     RDKit          3D
Edulitine
 26 27  0  0  0  0  0  0  0  0999 V2000
   -4.2463   -0.1837    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385    0.1985    0.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087   -0.2955   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502   -1.2808   -1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -1.7022   -1.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490   -2.5766   -2.5449 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332   -1.2005   -1.2438 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999   -0.2539   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090    0.2486    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652   -0.2640   -0.4783 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207    0.2445   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904    1.2296    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238    1.7002    1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861    1.1865    1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727    0.2101    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5164   -1.1494    0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795    0.5937    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4181   -0.3453   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203   -1.6526   -1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -1.5357   -1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706   -0.0005    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0279   -0.1458   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2143    1.3642   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.6080    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304    2.4702    2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325    1.5324    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  3  1  0
 15  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  7 20  1  0
 11 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
M  END
Download

3D SDF for HMDB0030179 (Edulitine)


  Mrv0541 03131302452D          

 15 16  0  0  0  0            999 V2000
    0.0295   -3.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850   -3.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295   -4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439   -3.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584   -3.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584   -4.8027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -3.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295   -5.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439   -6.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584   -2.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873   -4.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030179

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=O)NC2=C(OC)C=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO3/c1-14-8-5-3-4-7-9(15-2)6-10(13)12-11(7)8/h3-6H,1-2H3,(H,12,13)

> <INCHI_KEY>
HPPSTURWGYFXQN-UHFFFAOYSA-N

> <FORMULA>
C11H11NO3

> <MOLECULAR_WEIGHT>
205.2099

> <EXACT_MASS>
205.073893223

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.633629482037485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,8-dimethoxy-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
0.7987515663333332

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.784366815424251

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4803344656226605

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
58.385900000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,8-dimethoxy-1H-quinolin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0030179 (Edulitine)

HMDB0030179
     RDKit          3D
Edulitine
 26 27  0  0  0  0  0  0  0  0999 V2000
   -4.2463   -0.1837    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385    0.1985    0.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087   -0.2955   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502   -1.2808   -1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -1.7022   -1.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490   -2.5766   -2.5449 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332   -1.2005   -1.2438 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999   -0.2539   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090    0.2486    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652   -0.2640   -0.4783 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207    0.2445   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904    1.2296    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238    1.7002    1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861    1.1865    1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727    0.2101    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5164   -1.1494    0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795    0.5937    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4181   -0.3453   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203   -1.6526   -1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -1.5357   -1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706   -0.0005    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0279   -0.1458   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2143    1.3642   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.6080    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304    2.4702    2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325    1.5324    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  3  1  0
 15  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  7 20  1  0
 11 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
M  END
Download

PDB for HMDB0030179 (Edulitine)

HEADER    PROTEIN                                 13-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-MAR-13         0                                  
HETATM    1  C   UNK     0       0.055  -5.885   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.279  -6.655   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.279  -8.195   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.055  -8.965   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.389  -8.195   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.389  -6.655   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.722  -5.885   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.722  -8.965   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.056  -8.195   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.056  -6.655   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.055 -10.505   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.389 -11.275   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.722  -4.345   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.056  -3.575   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.390  -8.965   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10   13                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9    7                                                       
CONECT   11    4   12                                                       
CONECT   12   11                                                            
CONECT   13    7   14                                                       
CONECT   14   13                                                            
CONECT   15    9                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0030179 (Edulitine)

COMPND    HMDB0030179
HETATM    1  C1  UNL     1      -4.246  -0.184   0.135  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.938   0.198   0.424  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.809  -0.295  -0.158  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.850  -1.281  -1.149  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.662  -1.702  -1.662  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.649  -2.577  -2.545  1.00  0.00           O  
HETATM    7  N1  UNL     1       0.533  -1.201  -1.244  1.00  0.00           N  
HETATM    8  C5  UNL     1       0.600  -0.254  -0.294  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.809   0.249   0.124  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.965  -0.264  -0.478  1.00  0.00           O  
HETATM   11  C7  UNL     1       4.221   0.245  -0.058  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.890   1.230   1.108  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.724   1.700   1.669  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.486   1.186   1.240  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.573   0.210   0.261  1.00  0.00           C  
HETATM   16  H1  UNL     1      -4.516  -1.149   0.620  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.979   0.594   0.442  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.418  -0.345  -0.964  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.820  -1.653  -1.453  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.431  -1.536  -1.648  1.00  0.00           H  
HETATM   21  H6  UNL     1       4.371  -0.000   1.017  1.00  0.00           H  
HETATM   22  H7  UNL     1       5.028  -0.146  -0.703  1.00  0.00           H  
HETATM   23  H8  UNL     1       4.214   1.364  -0.204  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.864   1.608   1.418  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.730   2.470   2.445  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.433   1.532   1.658  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4   15
CONECT    4    5   19
CONECT    5    6    6    7
CONECT    7    8   20
CONECT    8    9    9   15
CONECT    9   10   12
CONECT   10   11
CONECT   11   21   22   23
CONECT   12   13   13   24
CONECT   13   14   25
CONECT   14   15   15   26
END
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SMILES for HMDB0030179 (Edulitine)

COC1=CC(=O)NC2=C(OC)C=CC=C12
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INCHI for HMDB0030179 (Edulitine)

InChI=1S/C11H11NO3/c1-14-8-5-3-4-7-9(15-2)6-10(13)12-11(7)8/h3-6H,1-2H3,(H,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4,8-Dimethoxy-2(1H)-quinolinoneHMDB
RobustininHMDB
RobustinineHMDB
Chemical FormulaC11H11NO3
Average Molecular Weight205.2099
Monoisotopic Molecular Weight205.073893223
IUPAC Name4,8-dimethoxy-1,2-dihydroquinolin-2-one
Traditional Name4,8-dimethoxy-1H-quinolin-2-one
CAS Registry Number15272-24-9
SMILES
COC1=CC(=O)NC2=C(OC)C=CC=C12
InChI Identifier
InChI=1S/C11H11NO3/c1-14-8-5-3-4-7-9(15-2)6-10(13)12-11(7)8/h3-6H,1-2H3,(H,12,13)
InChI KeyHPPSTURWGYFXQN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassQuinolones and derivatives
Direct ParentHydroquinolones
Alternative Parents
Substituents
  • Dihydroquinolone
  • Dihydroquinoline
  • Anisole
  • Alkyl aryl ether
  • Pyridinone
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Vinylogous ester
  • Lactam
  • Azacycle
  • Ether
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Route of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point235 - 236 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility10570 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.41 g/LALOGPS
logP1.35ALOGPS
logP0.8ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)11.78ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area47.56 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity58.39 m³·mol⁻¹ChemAxon
Polarizability20.63 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+146.56631661259
DarkChem[M-H]-145.84231661259
DeepCCS[M-2H]-174.24730932474
DeepCCS[M+Na]+149.80230932474
AllCCS[M+H]+143.032859911
AllCCS[M+H-H2O]+138.632859911
AllCCS[M+NH4]+147.032859911
AllCCS[M+Na]+148.232859911
AllCCS[M-H]-144.732859911
AllCCS[M+Na-2H]-144.832859911
AllCCS[M+HCOO]-144.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.4.43 minutes32390414
Predicted by Siyang on May 30, 202210.4341 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.13 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1370.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid327.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid132.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid190.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid83.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid366.6 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 Acid358.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)116.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid804.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid335.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1024.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid264.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid315.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate430.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA299.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water40.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
EdulitineCOC1=CC(=O)NC2=C(OC)C=CC=C123053.5Standard polar33892256
EdulitineCOC1=CC(=O)NC2=C(OC)C=CC=C121897.0Standard non polar33892256
EdulitineCOC1=CC(=O)NC2=C(OC)C=CC=C122203.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Edulitine,1TMS,isomer #1COC1=CC(=O)N([Si](C)(C)C)C2=C(OC)C=CC=C122157.2Semi standard non polar33892256
Edulitine,1TMS,isomer #1COC1=CC(=O)N([Si](C)(C)C)C2=C(OC)C=CC=C122039.5Standard non polar33892256
Edulitine,1TBDMS,isomer #1COC1=CC(=O)N([Si](C)(C)C(C)(C)C)C2=C(OC)C=CC=C122295.7Semi standard non polar33892256
Edulitine,1TBDMS,isomer #1COC1=CC(=O)N([Si](C)(C)C(C)(C)C)C2=C(OC)C=CC=C122251.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Edulitine GC-MS (Non-derivatized) - 70eV, Positivesplash10-08i1-0900000000-5cbf89761e1f5590e8172017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Edulitine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Edulitine 10V, Positive-QTOFsplash10-0a4i-0190000000-d8c1260484f253f527532016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Edulitine 20V, Positive-QTOFsplash10-0ab9-0690000000-fa573470734618eccbdf2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Edulitine 40V, Positive-QTOFsplash10-01vo-0900000000-4fa1bf94c8d8db9c5cb72016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Edulitine 10V, Negative-QTOFsplash10-0udi-0090000000-7cd435237690dad1e05d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Edulitine 20V, Negative-QTOFsplash10-0udi-0690000000-b93a2d1a5e27712657602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Edulitine 40V, Negative-QTOFsplash10-052r-1900000000-cddc0d753e75a72818aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Edulitine 10V, Positive-QTOFsplash10-0a4i-0090000000-0bd7463b0e3cbaade6d22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Edulitine 20V, Positive-QTOFsplash10-0a4i-0190000000-bbf3dd62690b629e8b3d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Edulitine 40V, Positive-QTOFsplash10-00dj-1900000000-316cc021e455bcaed9032021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Edulitine 10V, Negative-QTOFsplash10-0udi-0090000000-fb252b861176302082ca2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Edulitine 20V, Negative-QTOFsplash10-0udi-0390000000-1a714e3cea484e528ef82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Edulitine 40V, Negative-QTOFsplash10-0a4l-5900000000-622d65a54a09d0e4a5be2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB001995
KNApSAcK IDC00026423
Chemspider ID721521
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound826073
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1817701
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .