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Showing metabocard for Iptakalim (HMDB0253574)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:16:41 UTC
Update Date2021-09-26 23:06:52 UTC
HMDB IDHMDB0253574
Secondary Accession NumbersNone
Metabolite Identification
Common NameIptakalim
DescriptionIptakalim belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. Based on a literature review a significant number of articles have been published on Iptakalim. This compound has been identified in human blood as reported by (PMID: 31557052 ). Iptakalim is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Iptakalim 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0253574 (Iptakalim)


  Mrv1652309112114172D          

 10  9  0  0  0  0            999 V2000
    0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
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3D MOL for HMDB0253574 (Iptakalim)

HMDB0253574
     RDKit          3D
Iptakalim
 31 30  0  0  0  0  0  0  0  0999 V2000
   -2.5443    1.2111   -0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183    0.1650   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275   -1.1793   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455    0.2158   -0.4065 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977   -0.1575    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718    0.8241    1.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818   -1.5287    1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895    0.0311    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110    1.4912   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204   -0.8050   -1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649    1.7862   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1156    0.7112   -1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172    1.8692   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851    0.4229    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010   -1.4208    0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358   -1.1569   -1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6460   -1.9490   -0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258   -0.2647   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470    0.4022    2.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145    1.8078    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574    0.8717    2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935   -1.6278    1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581   -1.6870    1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792   -2.3561    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720   -0.2342    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252    2.0348    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463    1.9654   -0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392    1.4969   -1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2119   -0.9722   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081   -0.1851   -2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6415   -1.7822   -1.1862 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
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
M  END
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3D SDF for HMDB0253574 (Iptakalim)


  Mrv1652309112114172D          

 10  9  0  0  0  0            999 V2000
    0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253574

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)NC(C)(C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H21N/c1-7(2)9(5,6)10-8(3)4/h7-8,10H,1-6H3

> <INCHI_KEY>
RGWFHCMKBAMWDX-UHFFFAOYSA-N

> <FORMULA>
C9H21N

> <MOLECULAR_WEIGHT>
143.274

> <EXACT_MASS>
143.16739968

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
18.80357403696099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,3-dimethylbutan-2-yl)(propan-2-yl)amine

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.5219593766666666

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.027944939038498

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
46.662000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2,3-dimethylbutan-2-yl)(isopropyl)amine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0253574 (Iptakalim)

HMDB0253574
     RDKit          3D
Iptakalim
 31 30  0  0  0  0  0  0  0  0999 V2000
   -2.5443    1.2111   -0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183    0.1650   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275   -1.1793   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455    0.2158   -0.4065 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977   -0.1575    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718    0.8241    1.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818   -1.5287    1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895    0.0311    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110    1.4912   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204   -0.8050   -1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649    1.7862   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1156    0.7112   -1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172    1.8692   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851    0.4229    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010   -1.4208    0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358   -1.1569   -1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6460   -1.9490   -0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258   -0.2647   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470    0.4022    2.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145    1.8078    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574    0.8717    2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935   -1.6278    1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581   -1.6870    1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792   -2.3561    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720   -0.2342    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252    2.0348    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463    1.9654   -0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392    1.4969   -1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2119   -0.9722   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081   -0.1851   -2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6415   -1.7822   -1.1862 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
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
M  END
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PDB for HMDB0253574 (Iptakalim)

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       1.540   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.206   1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.310   1.334   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0253574 (Iptakalim)

COMPND    HMDB0253574
HETATM    1  C1  UNL     1      -2.544   1.211  -0.886  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.818   0.165  -0.037  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.427  -1.179  -0.387  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.446   0.216  -0.406  1.00  0.00           N  
HETATM    5  C4  UNL     1       0.498  -0.157   0.588  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.372   0.824   1.745  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.382  -1.529   1.147  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.890   0.031   0.032  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.111   1.491  -0.354  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.120  -0.805  -1.215  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.265   1.786  -0.306  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.116   0.711  -1.720  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.817   1.869  -1.426  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.985   0.423   1.044  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.301  -1.421   0.255  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.836  -1.157  -1.442  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.646  -1.949  -0.376  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.326  -0.265  -1.320  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.347   0.402   2.485  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.014   1.808   1.407  1.00  0.00           H  
HETATM   21  H11 UNL     1       1.357   0.872   2.245  1.00  0.00           H  
HETATM   22  H12 UNL     1       1.194  -1.628   1.922  1.00  0.00           H  
HETATM   23  H13 UNL     1      -0.558  -1.687   1.735  1.00  0.00           H  
HETATM   24  H14 UNL     1       0.579  -2.356   0.438  1.00  0.00           H  
HETATM   25  H15 UNL     1       2.672  -0.234   0.757  1.00  0.00           H  
HETATM   26  H16 UNL     1       2.625   2.035   0.489  1.00  0.00           H  
HETATM   27  H17 UNL     1       1.146   1.965  -0.618  1.00  0.00           H  
HETATM   28  H18 UNL     1       2.839   1.497  -1.187  1.00  0.00           H  
HETATM   29  H19 UNL     1       3.212  -0.972  -1.336  1.00  0.00           H  
HETATM   30  H20 UNL     1       1.808  -0.185  -2.087  1.00  0.00           H  
HETATM   31  H21 UNL     1       1.641  -1.782  -1.186  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    4   14
CONECT    3   15   16   17
CONECT    4    5   18
CONECT    5    6    7    8
CONECT    6   19   20   21
CONECT    7   22   23   24
CONECT    8    9   10   25
CONECT    9   26   27   28
CONECT   10   29   30   31
END
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SMILES for HMDB0253574 (Iptakalim)

CC(C)NC(C)(C)C(C)C
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INCHI for HMDB0253574 (Iptakalim)

InChI=1S/C9H21N/c1-7(2)9(5,6)10-8(3)4/h7-8,10H,1-6H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-(1-Methylethyl)-1,1,2-trimethylpropylamineHMDB
Chemical FormulaC9H21N
Average Molecular Weight143.274
Monoisotopic Molecular Weight143.16739968
IUPAC Name(2,3-dimethylbutan-2-yl)(propan-2-yl)amine
Traditional Name(2,3-dimethylbutan-2-yl)(isopropyl)amine
CAS Registry NumberNot Available
SMILES
CC(C)NC(C)(C)C(C)C
InChI Identifier
InChI=1S/C9H21N/c1-7(2)9(5,6)10-8(3)4/h7-8,10H,1-6H3
InChI KeyRGWFHCMKBAMWDX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentDialkylamines
Alternative Parents
Substituents
  • Secondary aliphatic amine
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
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
logP2.44ALOGPS
logP2.52ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)11.03ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.66 m³·mol⁻¹ChemAxon
Polarizability18.8 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+141.25530932474
DeepCCS[M-H]-138.62230932474
DeepCCS[M-2H]-174.79930932474
DeepCCS[M+Na]+150.20830932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.652 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.13 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1430.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid319.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid126.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid149.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid44.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid308.6 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 Acid296.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)61.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid744.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid339.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid817.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid199.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid199.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate271.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA328.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water11.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IptakalimCC(C)NC(C)(C)C(C)C973.3Standard polar33892256
IptakalimCC(C)NC(C)(C)C(C)C865.9Standard non polar33892256
IptakalimCC(C)NC(C)(C)C(C)C896.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Iptakalim,1TMS,isomer #1CC(C)N(C(C)(C)C(C)C)[Si](C)(C)C1128.0Semi standard non polar33892256
Iptakalim,1TMS,isomer #1CC(C)N(C(C)(C)C(C)C)[Si](C)(C)C1128.5Standard non polar33892256
Iptakalim,1TMS,isomer #1CC(C)N(C(C)(C)C(C)C)[Si](C)(C)C1137.9Standard polar33892256
Iptakalim,1TBDMS,isomer #1CC(C)N(C(C)(C)C(C)C)[Si](C)(C)C(C)(C)C1356.8Semi standard non polar33892256
Iptakalim,1TBDMS,isomer #1CC(C)N(C(C)(C)C(C)C)[Si](C)(C)C(C)(C)C1363.1Standard non polar33892256
Iptakalim,1TBDMS,isomer #1CC(C)N(C(C)(C)C(C)C)[Si](C)(C)C(C)(C)C1275.9Standard polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8233161
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10057607
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. 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 ]