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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:32:00 UTC

Update Date

2021-09-26 23:09:29 UTC

HMDB ID

HMDB0255008

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(4-Aminobutyl)-N-ethylisoluminol

Description

N-(4-Aminobutyl)-N-ethylisoluminol, also known as ABEI, belongs to the class of organic compounds known as phthalazinones. Phthalazinones are compounds containing a phthalazine bearing a ketone group. Based on a literature review a significant number of articles have been published on N-(4-Aminobutyl)-N-ethylisoluminol. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(4-aminobutyl)-n-ethylisoluminol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(4-Aminobutyl)-N-ethylisoluminol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0255008
     RDKit          3D
N-(4-Aminobutyl)-N-ethylisoluminol
 40 41  0  0  0  0  0  0  0  0999 V2000
   -1.5428    0.0998   -2.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842   -0.9314   -1.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4411   -0.4375   -0.3726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907   -0.2676    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4290    0.8525    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.0040    1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056   -0.2627    1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9523   -0.4178    0.2724 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166   -0.1049   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    0.5486    1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    0.8464    1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087    0.5063    0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    0.7957    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9959    1.3897    2.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8034    0.4382    0.2563 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5984   -0.1928   -0.8933 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3391   -0.4953   -1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0849   -1.0879   -2.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606   -0.1463   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562   -0.4572   -0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407    1.1232   -2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892   -0.2312   -2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002    0.0872   -3.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475   -1.8495   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735   -1.2909   -2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177   -1.2302    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461   -0.3698    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514    0.5711   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667    1.7846    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333    1.2326    2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625    1.8173    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389   -1.0973    1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0583   -0.1451    2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2675   -1.3879    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7226    0.2807    0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178    0.8435    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480    1.3649    2.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7822    0.6617    0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4057   -0.4536   -1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436   -0.9650   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20  9  1  0
 19 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 15 38  1  0
 16 39  1  0
 20 40  1  0
M  END

  Mrv1652309112116322D          

 20 21  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255008

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CCCCN)C1=CC2=C(C=C1)C(=O)NNC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N4O2/c1-2-18(8-4-3-7-15)10-5-6-11-12(9-10)14(20)17-16-13(11)19/h5-6,9H,2-4,7-8,15H2,1H3,(H,16,19)(H,17,20)

> <INCHI_KEY>
LEOJISUPFSWNMA-UHFFFAOYSA-N

> <FORMULA>
C14H20N4O2

> <MOLECULAR_WEIGHT>
276.34

> <EXACT_MASS>
276.1586259

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
29.96497798674928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(4-aminobutyl)(ethyl)amino]-1,2,3,4-tetrahydrophthalazine-1,4-dione

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
-0.5938571886268889

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.815267348325616

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.594290700681738

> <JCHEM_PKA_STRONGEST_BASIC>
10.204106067861684

> <JCHEM_POLAR_SURFACE_AREA>
87.46000000000001

> <JCHEM_REFRACTIVITY>
79.25179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(4-aminobutyl)(ethyl)amino]-2,3-dihydrophthalazine-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255008
     RDKit          3D
N-(4-Aminobutyl)-N-ethylisoluminol
 40 41  0  0  0  0  0  0  0  0999 V2000
   -1.5428    0.0998   -2.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842   -0.9314   -1.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4411   -0.4375   -0.3726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907   -0.2676    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4290    0.8525    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.0040    1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056   -0.2627    1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9523   -0.4178    0.2724 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166   -0.1049   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    0.5486    1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    0.8464    1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087    0.5063    0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    0.7957    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9959    1.3897    2.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8034    0.4382    0.2563 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5984   -0.1928   -0.8933 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3391   -0.4953   -1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0849   -1.0879   -2.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606   -0.1463   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562   -0.4572   -0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407    1.1232   -2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892   -0.2312   -2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002    0.0872   -3.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475   -1.8495   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735   -1.2909   -2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177   -1.2302    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461   -0.3698    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514    0.5711   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667    1.7846    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333    1.2326    2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625    1.8173    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389   -1.0973    1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0583   -0.1451    2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2675   -1.3879    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7226    0.2807    0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178    0.8435    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480    1.3649    2.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7822    0.6617    0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4057   -0.4536   -1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436   -0.9650   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20  9  1  0
 19 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 15 38  1  0
 16 39  1  0
 20 40  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       6.668  -5.390   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      -6.668  -6.930   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      -6.668  -5.390   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    3   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   11   20                                                  
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0255008
HETATM    1  C1  UNL     1      -1.543   0.100  -2.490  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.784  -0.931  -1.678  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.441  -0.437  -0.373  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.491  -0.268   0.613  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.429   0.852   0.344  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.466   1.004   1.453  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.306  -0.263   1.565  1.00  0.00           C  
HETATM    8  N2  UNL     1      -4.952  -0.418   0.272  1.00  0.00           N  
HETATM    9  C7  UNL     1       0.917  -0.105  -0.015  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.157   0.549   1.170  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.448   0.846   1.528  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.509   0.506   0.728  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.814   0.796   1.074  1.00  0.00           C  
HETATM   14  O1  UNL     1       4.996   1.390   2.160  1.00  0.00           O  
HETATM   15  N3  UNL     1       5.803   0.438   0.256  1.00  0.00           N  
HETATM   16  N4  UNL     1       5.598  -0.193  -0.893  1.00  0.00           N  
HETATM   17  C12 UNL     1       4.339  -0.495  -1.270  1.00  0.00           C  
HETATM   18  O2  UNL     1       4.085  -1.088  -2.340  1.00  0.00           O  
HETATM   19  C13 UNL     1       3.261  -0.146  -0.456  1.00  0.00           C  
HETATM   20  C14 UNL     1       1.956  -0.457  -0.837  1.00  0.00           C  
HETATM   21  H1  UNL     1      -1.441   1.123  -2.121  1.00  0.00           H  
HETATM   22  H2  UNL     1      -2.589  -0.231  -2.675  1.00  0.00           H  
HETATM   23  H3  UNL     1      -1.100   0.087  -3.547  1.00  0.00           H  
HETATM   24  H4  UNL     1      -1.448  -1.850  -1.590  1.00  0.00           H  
HETATM   25  H5  UNL     1       0.074  -1.291  -2.252  1.00  0.00           H  
HETATM   26  H6  UNL     1      -2.118  -1.230   0.465  1.00  0.00           H  
HETATM   27  H7  UNL     1      -1.146  -0.370   1.658  1.00  0.00           H  
HETATM   28  H8  UNL     1      -3.051   0.571  -0.552  1.00  0.00           H  
HETATM   29  H9  UNL     1      -1.867   1.785   0.206  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.933   1.233   2.397  1.00  0.00           H  
HETATM   31  H11 UNL     1      -4.163   1.817   1.166  1.00  0.00           H  
HETATM   32  H12 UNL     1      -3.639  -1.097   1.805  1.00  0.00           H  
HETATM   33  H13 UNL     1      -5.058  -0.145   2.366  1.00  0.00           H  
HETATM   34  H14 UNL     1      -5.268  -1.388   0.109  1.00  0.00           H  
HETATM   35  H15 UNL     1      -5.723   0.281   0.208  1.00  0.00           H  
HETATM   36  H16 UNL     1       0.318   0.843   1.821  1.00  0.00           H  
HETATM   37  H17 UNL     1       2.648   1.365   2.467  1.00  0.00           H  
HETATM   38  H18 UNL     1       6.782   0.662   0.529  1.00  0.00           H  
HETATM   39  H19 UNL     1       6.406  -0.454  -1.501  1.00  0.00           H  
HETATM   40  H20 UNL     1       1.844  -0.965  -1.771  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4    9
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8   34   35
CONECT    9   10   10   20
CONECT   10   11   36
CONECT   11   12   12   37
CONECT   12   13   19
CONECT   13   14   14   15
CONECT   15   16   38
CONECT   16   17   39
CONECT   17   18   18   19
CONECT   19   20   20
CONECT   20   40
END

HMDB0255008
     RDKit          3D
N-(4-Aminobutyl)-N-ethylisoluminol
 40 41  0  0  0  0  0  0  0  0999 V2000
   -1.5428    0.0998   -2.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842   -0.9314   -1.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4411   -0.4375   -0.3726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907   -0.2676    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4290    0.8525    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.0040    1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056   -0.2627    1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9523   -0.4178    0.2724 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166   -0.1049   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    0.5486    1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    0.8464    1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087    0.5063    0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    0.7957    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9959    1.3897    2.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8034    0.4382    0.2563 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5984   -0.1928   -0.8933 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3391   -0.4953   -1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0849   -1.0879   -2.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606   -0.1463   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562   -0.4572   -0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407    1.1232   -2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892   -0.2312   -2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002    0.0872   -3.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475   -1.8495   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735   -1.2909   -2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177   -1.2302    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461   -0.3698    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514    0.5711   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667    1.7846    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333    1.2326    2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625    1.8173    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389   -1.0973    1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0583   -0.1451    2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2675   -1.3879    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7226    0.2807    0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178    0.8435    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480    1.3649    2.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7822    0.6617    0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4057   -0.4536   -1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436   -0.9650   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20  9  1  0
 19 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 15 38  1  0
 16 39  1  0
 20 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-(N-(4-Aminobutyl)-N-ethyl)amino-2,3-dihydrophthalazine-1,4-dione	HMDB
ABEI	HMDB
Aminobutylethylisoluminol	HMDB
N-(Aminobutyl)-N-(ethylisoluminol)	MeSH

Chemical Formula

C₁₄H₂₀N₄O₂

Average Molecular Weight

276.34

Monoisotopic Molecular Weight

276.1586259

IUPAC Name

6-[(4-aminobutyl)(ethyl)amino]-1,2,3,4-tetrahydrophthalazine-1,4-dione

Traditional Name

6-[(4-aminobutyl)(ethyl)amino]-2,3-dihydrophthalazine-1,4-dione

CAS Registry Number

Not Available

SMILES

CCN(CCCCN)C1=CC2=C(C=C1)C(=O)NNC2=O

InChI Identifier

InChI=1S/C14H20N4O2/c1-2-18(8-4-3-7-15)10-5-6-11-12(9-10)14(20)17-16-13(11)19/h5-6,9H,2-4,7-8,15H2,1H3,(H,16,19)(H,17,20)

InChI Key

LEOJISUPFSWNMA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phthalazinones. Phthalazinones are compounds containing a phthalazine bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Phthalazinones

Alternative Parents

Substituents

Phthalazinone
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Pyridazinone
Pyridazine
Benzenoid
Heteroaromatic compound
Tertiary amine
Lactam
Azacycle
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary amine
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	0.78	ALOGPS
logP	-0.59	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.59	ChemAxon
pKa (Strongest Basic)	10.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	87.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	79.25 m³·mol⁻¹	ChemAxon
Polarizability	29.96 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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
DeepCCS	[M+H]+	163.363	30932474
DeepCCS	[M-H]-	161.005	30932474
DeepCCS	[M-2H]-	193.891	30932474
DeepCCS	[M+Na]+	170.068	30932474
AllCCS	[M+H]+	163.9	32859911
AllCCS	[M+H-H2O]+	160.5	32859911
AllCCS	[M+NH4]+	167.0	32859911
AllCCS	[M+Na]+	167.9	32859911
AllCCS	[M-H]-	167.0	32859911
AllCCS	[M+Na-2H]-	167.1	32859911
AllCCS	[M+HCOO]-	167.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(4-Aminobutyl)-N-ethylisoluminol	CCN(CCCCN)C1=CC2=C(C=C1)C(=O)NNC2=O	3428.1	Standard polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol	CCN(CCCCN)C1=CC2=C(C=C1)C(=O)NNC2=O	3067.0	Standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol	CCN(CCCCN)C1=CC2=C(C=C1)C(=O)NNC2=O	3193.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(4-Aminobutyl)-N-ethylisoluminol,1TMS,isomer #1	CCN(CCCCN[Si](C)(C)C)C1=CC=C2C(=O)[NH][NH]C(=O)C2=C1	2778.0	Semi standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,1TMS,isomer #1	CCN(CCCCN[Si](C)(C)C)C1=CC=C2C(=O)[NH][NH]C(=O)C2=C1	3072.8	Standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,1TMS,isomer #1	CCN(CCCCN[Si](C)(C)C)C1=CC=C2C(=O)[NH][NH]C(=O)C2=C1	3708.2	Standard polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,1TMS,isomer #2	CCN(CCCCN)C1=CC=C2C(=O)N([Si](C)(C)C)[NH]C(=O)C2=C1	2771.8	Semi standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,1TMS,isomer #2	CCN(CCCCN)C1=CC=C2C(=O)N([Si](C)(C)C)[NH]C(=O)C2=C1	2917.2	Standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,1TMS,isomer #2	CCN(CCCCN)C1=CC=C2C(=O)N([Si](C)(C)C)[NH]C(=O)C2=C1	3901.2	Standard polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,1TMS,isomer #3	CCN(CCCCN)C1=CC=C2C(=O)[NH]N([Si](C)(C)C)C(=O)C2=C1	2772.6	Semi standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,1TMS,isomer #3	CCN(CCCCN)C1=CC=C2C(=O)[NH]N([Si](C)(C)C)C(=O)C2=C1	2922.1	Standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,1TMS,isomer #3	CCN(CCCCN)C1=CC=C2C(=O)[NH]N([Si](C)(C)C)C(=O)C2=C1	3900.8	Standard polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,2TMS,isomer #1	CCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C2C(=O)[NH][NH]C(=O)C2=C1	2935.7	Semi standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,2TMS,isomer #1	CCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C2C(=O)[NH][NH]C(=O)C2=C1	3075.9	Standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,2TMS,isomer #1	CCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C2C(=O)[NH][NH]C(=O)C2=C1	3533.3	Standard polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,2TMS,isomer #2	CCN(CCCCN[Si](C)(C)C)C1=CC=C2C(=O)N([Si](C)(C)C)[NH]C(=O)C2=C1	2814.4	Semi standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,2TMS,isomer #2	CCN(CCCCN[Si](C)(C)C)C1=CC=C2C(=O)N([Si](C)(C)C)[NH]C(=O)C2=C1	3093.2	Standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,2TMS,isomer #2	CCN(CCCCN[Si](C)(C)C)C1=CC=C2C(=O)N([Si](C)(C)C)[NH]C(=O)C2=C1	3464.3	Standard polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,2TMS,isomer #3	CCN(CCCCN[Si](C)(C)C)C1=CC=C2C(=O)[NH]N([Si](C)(C)C)C(=O)C2=C1	2819.3	Semi standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,2TMS,isomer #3	CCN(CCCCN[Si](C)(C)C)C1=CC=C2C(=O)[NH]N([Si](C)(C)C)C(=O)C2=C1	3097.6	Standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,2TMS,isomer #3	CCN(CCCCN[Si](C)(C)C)C1=CC=C2C(=O)[NH]N([Si](C)(C)C)C(=O)C2=C1	3457.4	Standard polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,2TMS,isomer #4	CCN(CCCCN)C1=CC=C2C(=O)N([Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=C1	2803.6	Semi standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,2TMS,isomer #4	CCN(CCCCN)C1=CC=C2C(=O)N([Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=C1	2983.6	Standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,2TMS,isomer #4	CCN(CCCCN)C1=CC=C2C(=O)N([Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=C1	3665.4	Standard polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,3TMS,isomer #1	CCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C2C(=O)N([Si](C)(C)C)[NH]C(=O)C2=C1	2948.3	Semi standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,3TMS,isomer #1	CCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C2C(=O)N([Si](C)(C)C)[NH]C(=O)C2=C1	3125.2	Standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,3TMS,isomer #1	CCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C2C(=O)N([Si](C)(C)C)[NH]C(=O)C2=C1	3318.6	Standard polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,3TMS,isomer #2	CCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C2C(=O)[NH]N([Si](C)(C)C)C(=O)C2=C1	2946.2	Semi standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,3TMS,isomer #2	CCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C2C(=O)[NH]N([Si](C)(C)C)C(=O)C2=C1	3129.3	Standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,3TMS,isomer #2	CCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C2C(=O)[NH]N([Si](C)(C)C)C(=O)C2=C1	3312.4	Standard polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,3TMS,isomer #3	CCN(CCCCN[Si](C)(C)C)C1=CC=C2C(=O)N([Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=C1	2831.1	Semi standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,3TMS,isomer #3	CCN(CCCCN[Si](C)(C)C)C1=CC=C2C(=O)N([Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=C1	3111.8	Standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,3TMS,isomer #3	CCN(CCCCN[Si](C)(C)C)C1=CC=C2C(=O)N([Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=C1	3204.4	Standard polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,4TMS,isomer #1	CCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C2C(=O)N([Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=C1	2984.5	Semi standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,4TMS,isomer #1	CCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C2C(=O)N([Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=C1	3151.9	Standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,4TMS,isomer #1	CCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C2C(=O)N([Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=C1	3096.3	Standard polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,1TBDMS,isomer #1	CCN(CCCCN[Si](C)(C)C(C)(C)C)C1=CC=C2C(=O)[NH][NH]C(=O)C2=C1	3051.1	Semi standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,1TBDMS,isomer #1	CCN(CCCCN[Si](C)(C)C(C)(C)C)C1=CC=C2C(=O)[NH][NH]C(=O)C2=C1	3200.9	Standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,1TBDMS,isomer #1	CCN(CCCCN[Si](C)(C)C(C)(C)C)C1=CC=C2C(=O)[NH][NH]C(=O)C2=C1	3698.8	Standard polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,1TBDMS,isomer #2	CCN(CCCCN)C1=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)[NH]C(=O)C2=C1	2942.1	Semi standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,1TBDMS,isomer #2	CCN(CCCCN)C1=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)[NH]C(=O)C2=C1	3121.5	Standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,1TBDMS,isomer #2	CCN(CCCCN)C1=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)[NH]C(=O)C2=C1	3826.8	Standard polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,1TBDMS,isomer #3	CCN(CCCCN)C1=CC=C2C(=O)[NH]N([Si](C)(C)C(C)(C)C)C(=O)C2=C1	2941.7	Semi standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,1TBDMS,isomer #3	CCN(CCCCN)C1=CC=C2C(=O)[NH]N([Si](C)(C)C(C)(C)C)C(=O)C2=C1	3123.9	Standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,1TBDMS,isomer #3	CCN(CCCCN)C1=CC=C2C(=O)[NH]N([Si](C)(C)C(C)(C)C)C(=O)C2=C1	3826.5	Standard polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,2TBDMS,isomer #1	CCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C2C(=O)[NH][NH]C(=O)C2=C1	3346.3	Semi standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,2TBDMS,isomer #1	CCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C2C(=O)[NH][NH]C(=O)C2=C1	3462.1	Standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,2TBDMS,isomer #1	CCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C2C(=O)[NH][NH]C(=O)C2=C1	3566.5	Standard polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,2TBDMS,isomer #2	CCN(CCCCN[Si](C)(C)C(C)(C)C)C1=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)[NH]C(=O)C2=C1	3200.6	Semi standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,2TBDMS,isomer #2	CCN(CCCCN[Si](C)(C)C(C)(C)C)C1=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)[NH]C(=O)C2=C1	3414.5	Standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,2TBDMS,isomer #2	CCN(CCCCN[Si](C)(C)C(C)(C)C)C1=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)[NH]C(=O)C2=C1	3466.3	Standard polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,2TBDMS,isomer #3	CCN(CCCCN[Si](C)(C)C(C)(C)C)C1=CC=C2C(=O)[NH]N([Si](C)(C)C(C)(C)C)C(=O)C2=C1	3201.1	Semi standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,2TBDMS,isomer #3	CCN(CCCCN[Si](C)(C)C(C)(C)C)C1=CC=C2C(=O)[NH]N([Si](C)(C)C(C)(C)C)C(=O)C2=C1	3417.2	Standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,2TBDMS,isomer #3	CCN(CCCCN[Si](C)(C)C(C)(C)C)C1=CC=C2C(=O)[NH]N([Si](C)(C)C(C)(C)C)C(=O)C2=C1	3461.9	Standard polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,2TBDMS,isomer #4	CCN(CCCCN)C1=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=C1	3150.6	Semi standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,2TBDMS,isomer #4	CCN(CCCCN)C1=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=C1	3371.4	Standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,2TBDMS,isomer #4	CCN(CCCCN)C1=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=C1	3573.6	Standard polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,3TBDMS,isomer #1	CCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)[NH]C(=O)C2=C1	3544.4	Semi standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,3TBDMS,isomer #1	CCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)[NH]C(=O)C2=C1	3653.6	Standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,3TBDMS,isomer #1	CCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)[NH]C(=O)C2=C1	3432.5	Standard polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,3TBDMS,isomer #2	CCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C2C(=O)[NH]N([Si](C)(C)C(C)(C)C)C(=O)C2=C1	3551.3	Semi standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,3TBDMS,isomer #2	CCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C2C(=O)[NH]N([Si](C)(C)C(C)(C)C)C(=O)C2=C1	3654.9	Standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,3TBDMS,isomer #2	CCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C2C(=O)[NH]N([Si](C)(C)C(C)(C)C)C(=O)C2=C1	3428.5	Standard polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,3TBDMS,isomer #3	CCN(CCCCN[Si](C)(C)C(C)(C)C)C1=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=C1	3388.8	Semi standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,3TBDMS,isomer #3	CCN(CCCCN[Si](C)(C)C(C)(C)C)C1=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=C1	3632.1	Standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,3TBDMS,isomer #3	CCN(CCCCN[Si](C)(C)C(C)(C)C)C1=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=C1	3353.1	Standard polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,4TBDMS,isomer #1	CCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=C1	3725.7	Semi standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,4TBDMS,isomer #1	CCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=C1	3838.2	Standard non polar	33892256
N-(4-Aminobutyl)-N-ethylisoluminol,4TBDMS,isomer #1	CCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=C1	3329.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Aminobutyl)-N-ethylisoluminol GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-7490000000-ad220ae5efb652d55960	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Aminobutyl)-N-ethylisoluminol 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 - N-(4-Aminobutyl)-N-ethylisoluminol 10V, Positive-QTOF	splash10-004i-0090000000-d8f084122ac917c7e7b3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Aminobutyl)-N-ethylisoluminol 20V, Positive-QTOF	splash10-03e9-0090000000-5793406c7447e569d47a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Aminobutyl)-N-ethylisoluminol 40V, Positive-QTOF	splash10-02ai-0790000000-e8b41b4a056d6c782ef8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Aminobutyl)-N-ethylisoluminol 10V, Negative-QTOF	splash10-004i-0090000000-eb4379029da0ad57ccd8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Aminobutyl)-N-ethylisoluminol 20V, Negative-QTOF	splash10-004i-0090000000-da02607590d245fe7817	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Aminobutyl)-N-ethylisoluminol 40V, Negative-QTOF	splash10-00fu-2950000000-47743e5b20f869704fae	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

170196

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

196441

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N-(4-Aminobutyl)-N-ethylisoluminol (HMDB0255008)

MOL for HMDB0255008 (N-(4-Aminobutyl)-N-ethylisoluminol)

3D MOL for HMDB0255008 (N-(4-Aminobutyl)-N-ethylisoluminol)

3D SDF for HMDB0255008 (N-(4-Aminobutyl)-N-ethylisoluminol)

3D-SDF for HMDB0255008 (N-(4-Aminobutyl)-N-ethylisoluminol)

PDB for HMDB0255008 (N-(4-Aminobutyl)-N-ethylisoluminol)

3D PDB for HMDB0255008 (N-(4-Aminobutyl)-N-ethylisoluminol)

SMILES for HMDB0255008 (N-(4-Aminobutyl)-N-ethylisoluminol)

INCHI for HMDB0255008 (N-(4-Aminobutyl)-N-ethylisoluminol)

Structure for HMDB0255008 (N-(4-Aminobutyl)-N-ethylisoluminol)

3D Structure for HMDB0255008 (N-(4-Aminobutyl)-N-ethylisoluminol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra