Hmdb loader

Showing metabocard for Eupolauridine (HMDB0030182)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:35:19 UTC
Update Date2023-02-21 17:19:30 UTC
HMDB IDHMDB0030182
Secondary Accession Numbers
  • HMDB30182
Metabolite Identification
Common NameEupolauridine
DescriptionEupolauridine, also known as canangine or el base 1, belongs to the class of organic compounds known as naphthyridines. Naphthyridines are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom. Based on a literature review a small amount of articles have been published on Eupolauridine.
Structure
Data?1676999970
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030182 (Eupolauridine)


  Mrv0541 05061305032D          

 16 19  0  0  0  0            999 V2000
    0.1714    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  2  0  0  0  0
 11  4  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  2  0  0  0  0
 16  8  1  0  0  0  0
 16 14  2  0  0  0  0
M  END
Download

3D MOL for HMDB0030182 (Eupolauridine)

HMDB0030182
     RDKit          3D
Eupolauridine
 24 27  0  0  0  0  0  0  0  0999 V2000
    3.5562    0.8516   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021   -0.5305   -0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707   -1.2803   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2847   -0.6261   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    0.7674   -0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441    1.4590   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2065    1.1267   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024    2.2664   -0.2121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519    2.2662    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737    1.1013    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452   -0.0991    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -1.3300    0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906   -2.4313    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6536   -2.3189    0.1293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718   -1.1184   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941   -0.0293   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642    1.3884   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5328   -1.0928   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670   -2.3575   -0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476    2.5437   -0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888    3.2050    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0209    1.0581    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8901   -1.3946    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398   -3.4249    0.5035 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  6  1  1  0
 16  7  1  0
 15  4  1  0
 16 11  2  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  6 20  1  0
  9 21  1  0
 10 22  1  0
 12 23  1  0
 13 24  1  0
M  END
Download

3D SDF for HMDB0030182 (Eupolauridine)


  Mrv0541 05061305032D          

 16 19  0  0  0  0            999 V2000
    0.1714    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  2  0  0  0  0
 11  4  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  2  0  0  0  0
 16  8  1  0  0  0  0
 16 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030182

> <DATABASE_NAME>
hmdb

> <SMILES>
C1=CC=C2C(=C1)C1=NC=CC3=C1C2=NC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C14H8N2/c1-2-4-11-10(3-1)13-12-9(5-7-15-13)6-8-16-14(11)12/h1-8H

> <INCHI_KEY>
KIVUUVOREYMMFE-UHFFFAOYSA-N

> <FORMULA>
C14H8N2

> <MOLECULAR_WEIGHT>
204.2267

> <EXACT_MASS>
204.068748266

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.01618309477978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,8-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-1,3,5(16),6,8,10,12,14-octaene

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.6202832779999996

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.896460660774646

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
61.6648

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,8-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-1,3,5(16),6,8,10,12,14-octaene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0030182 (Eupolauridine)

HMDB0030182
     RDKit          3D
Eupolauridine
 24 27  0  0  0  0  0  0  0  0999 V2000
    3.5562    0.8516   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021   -0.5305   -0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707   -1.2803   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2847   -0.6261   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    0.7674   -0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441    1.4590   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2065    1.1267   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024    2.2664   -0.2121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519    2.2662    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737    1.1013    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452   -0.0991    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -1.3300    0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906   -2.4313    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6536   -2.3189    0.1293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718   -1.1184   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941   -0.0293   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642    1.3884   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5328   -1.0928   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670   -2.3575   -0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476    2.5437   -0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888    3.2050    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0209    1.0581    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8901   -1.3946    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398   -3.4249    0.5035 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  6  1  1  0
 16  7  1  0
 15  4  1  0
 16 11  2  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  6 20  1  0
  9 21  1  0
 10 22  1  0
 12 23  1  0
 13 24  1  0
M  END
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PDB for HMDB0030182 (Eupolauridine)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.320   4.747   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.860   4.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.450   3.414   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.630   3.414   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.240  -2.600   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.430  -2.600   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.570  -1.830   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.760  -1.830   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.090  -1.830   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.320   2.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.860   2.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.090  -0.290   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.240   0.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.430   0.480   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.570  -0.290   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       3.760  -0.290   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1   10                                                       
CONECT    4    2   11                                                       
CONECT    5    7    9                                                       
CONECT    6    8    9                                                       
CONECT    7    5   15                                                       
CONECT    8    6   16                                                       
CONECT    9    5    6   12                                                  
CONECT   10    3   11   13                                                  
CONECT   11    4   10   14                                                  
CONECT   12    9   13   14                                                  
CONECT   13   10   12   15                                                  
CONECT   14   11   12   16                                                  
CONECT   15    7   13                                                       
CONECT   16    8   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   38    0
END
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3D PDB for HMDB0030182 (Eupolauridine)

COMPND    HMDB0030182
HETATM    1  C1  UNL     1       3.556   0.852  -0.800  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.602  -0.531  -0.692  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.471  -1.280  -0.451  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.285  -0.626  -0.318  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.190   0.767  -0.418  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.344   1.459  -0.658  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.206   1.127  -0.227  1.00  0.00           C  
HETATM    8  N1  UNL     1      -0.902   2.266  -0.212  1.00  0.00           N  
HETATM    9  C8  UNL     1      -2.252   2.266   0.001  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.974   1.101   0.212  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.245  -0.099   0.197  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.830  -1.330   0.391  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.991  -2.431   0.350  1.00  0.00           C  
HETATM   14  N2  UNL     1      -0.654  -2.319   0.129  1.00  0.00           N  
HETATM   15  C13 UNL     1      -0.072  -1.118  -0.062  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.894  -0.029  -0.023  1.00  0.00           C  
HETATM   17  H1  UNL     1       4.464   1.388  -0.988  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.533  -1.093  -0.793  1.00  0.00           H  
HETATM   19  H3  UNL     1       2.467  -2.358  -0.361  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.248   2.544  -0.733  1.00  0.00           H  
HETATM   21  H5  UNL     1      -2.789   3.205   0.008  1.00  0.00           H  
HETATM   22  H6  UNL     1      -4.021   1.058   0.381  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.890  -1.395   0.564  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.440  -3.425   0.503  1.00  0.00           H  
CONECT    1    2    2    6   17
CONECT    2    3   18
CONECT    3    4    4   19
CONECT    4    5   15
CONECT    5    6    6    7
CONECT    6   20
CONECT    7    8    8   16
CONECT    8    9
CONECT    9   10   10   21
CONECT   10   11   22
CONECT   11   12   16   16
CONECT   12   13   13   23
CONECT   13   14   24
CONECT   14   15   15
CONECT   15   16
END
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SMILES for HMDB0030182 (Eupolauridine)

C1=CC=C2C(=C1)C1=NC=CC3=C1C2=NC=C3
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INCHI for HMDB0030182 (Eupolauridine)

InChI=1S/C14H8N2/c1-2-4-11-10(3-1)13-12-9(5-7-15-13)6-8-16-14(11)12/h1-8H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5-Methoxy-2-pyrrolidinoneHMDB
5-Methoxypyrrolidin-2-oneHMDB
1,6-DiazafluorantheneHMDB
CanangineHMDB
EL base 1HMDB
Indeno(1,2,3-ij)(2,7)naphthyridineHMDB
EupolauridineMeSH
Chemical FormulaC14H8N2
Average Molecular Weight204.2267
Monoisotopic Molecular Weight204.068748266
IUPAC Name2,8-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-1,3,5(16),6,8,10,12,14-octaene
Traditional Name2,8-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-1,3,5(16),6,8,10,12,14-octaene
CAS Registry Number58786-39-3
SMILES
C1=CC=C2C(=C1)C1=NC=CC3=C1C2=NC=C3
InChI Identifier
InChI=1S/C14H8N2/c1-2-4-11-10(3-1)13-12-9(5-7-15-13)6-8-16-14(11)12/h1-8H
InChI KeyKIVUUVOREYMMFE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthyridines. Naphthyridines are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassNaphthyridines
Direct ParentNaphthyridines
Alternative Parents
Substituents
  • Naphthyridine
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point156 - 157 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.045 g/LALOGPS
logP3ALOGPS
logP2.62ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity61.66 m³·mol⁻¹ChemAxon
Polarizability22.02 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.97931661259
DarkChem[M-H]-145.77931661259
DeepCCS[M+H]+150.81730932474
DeepCCS[M-H]-148.42130932474
DeepCCS[M-2H]-182.01830932474
DeepCCS[M+Na]+156.79730932474
AllCCS[M+H]+144.032859911
AllCCS[M+H-H2O]+139.632859911
AllCCS[M+NH4]+148.032859911
AllCCS[M+Na]+149.232859911
AllCCS[M-H]-148.732859911
AllCCS[M+Na-2H]-147.932859911
AllCCS[M+HCOO]-147.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
EupolauridineC1=CC=C2C(=C1)C1=NC=CC3=C1C2=NC=C33188.3Standard polar33892256
EupolauridineC1=CC=C2C(=C1)C1=NC=CC3=C1C2=NC=C31984.0Standard non polar33892256
EupolauridineC1=CC=C2C(=C1)C1=NC=CC3=C1C2=NC=C32251.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Eupolauridine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-0590000000-fff666abdc21567cc8b42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Eupolauridine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Eupolauridine 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 - Eupolauridine 10V, Positive-QTOFsplash10-0a4i-0090000000-339f07497a9b5b6e4a5d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eupolauridine 20V, Positive-QTOFsplash10-0a4i-0090000000-6957b7b654f953dabb8f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eupolauridine 40V, Positive-QTOFsplash10-0a4i-1390000000-7c6bb2cfd572a1b65e562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eupolauridine 10V, Negative-QTOFsplash10-0udi-0090000000-a069f2057d0e6cb6835f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eupolauridine 20V, Negative-QTOFsplash10-0udi-0090000000-a069f2057d0e6cb6835f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eupolauridine 40V, Negative-QTOFsplash10-0udi-0290000000-a26c8ae1a054fea18e652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eupolauridine 10V, Positive-QTOFsplash10-0a4i-0090000000-293c12776392e6a1fa6f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eupolauridine 20V, Positive-QTOFsplash10-0a4i-0090000000-293c12776392e6a1fa6f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eupolauridine 40V, Positive-QTOFsplash10-0a6r-0690000000-aae729eec62f037510c42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eupolauridine 10V, Negative-QTOFsplash10-0udi-0090000000-ce5af2342e5716a3bc9e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eupolauridine 20V, Negative-QTOFsplash10-0udi-0090000000-ce5af2342e5716a3bc9e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eupolauridine 40V, Negative-QTOFsplash10-0udi-0090000000-ce5af2342e5716a3bc9e2021-09-22Wishart 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+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB001998
KNApSAcK IDC00054236
Chemspider ID65398
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound181561
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .