Hmdb loader

Showing metabocard for Diisopropylamine (HMDB0251358)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:41:44 UTC
Update Date2021-09-26 23:03:20 UTC
HMDB IDHMDB0251358
Secondary Accession NumbersNone
Metabolite Identification
Common NameDiisopropylamine
DescriptionDIISOPROPYLAMINE, also known as disotat, 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. DIISOPROPYLAMINE is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Diisopropylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diisopropylamine 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251358 (Diisopropylamine)

  Mrv1533004191513212D          

  7  6  0  0  0  0            999 V2000
    1.2375    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
   -0.0000    1.4289    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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0251358 (Diisopropylamine)

HMDB0251358
     RDKit          3D
Diisopropylamine
 22 21  0  0  0  0  0  0  0  0999 V2000
    2.4629    0.4025   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870   -0.1971   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314   -0.3231    1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1242    0.6175   -0.7500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546    0.3821   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7329   -0.9783   -0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463    0.7371    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799    1.4999   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660    0.2594    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854   -0.0576   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539   -1.2380   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761    0.6202    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756   -1.0223    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284   -0.8307    1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771    0.5490   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    1.1113   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996   -1.4633   -0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602   -0.9467   -1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984   -1.6679   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302    1.4418    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    1.2727    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1488   -0.1685    1.3916 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
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
M  END
Download

3D SDF for HMDB0251358 (Diisopropylamine)

  Mrv1533004191513212D          

  7  6  0  0  0  0            999 V2000
    1.2375    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
   -0.0000    1.4289    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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251358

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H15N/c1-5(2)7-6(3)4/h5-7H,1-4H3

> <INCHI_KEY>
UAOMVDZJSHZZME-UHFFFAOYSA-N

> <FORMULA>
C6H15N

> <MOLECULAR_WEIGHT>
101.193

> <EXACT_MASS>
101.120449487

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
13.344868778449584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(propan-2-yl)amine

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
1.3538874870000002

> <ALOGPS_LOGS>
-0.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.716242441303857

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
33.0282

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diisopropylamine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0251358 (Diisopropylamine)

HMDB0251358
     RDKit          3D
Diisopropylamine
 22 21  0  0  0  0  0  0  0  0999 V2000
    2.4629    0.4025   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870   -0.1971   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314   -0.3231    1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1242    0.6175   -0.7500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546    0.3821   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7329   -0.9783   -0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463    0.7371    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799    1.4999   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660    0.2594    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854   -0.0576   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539   -1.2380   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761    0.6202    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756   -1.0223    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284   -0.8307    1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771    0.5490   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    1.1113   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996   -1.4633   -0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602   -0.9467   -1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984   -1.6679   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302    1.4418    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    1.2727    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1488   -0.1685    1.3916 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
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
M  END
Download

PDB for HMDB0251358 (Diisopropylamine)

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   2.667   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.310   1.334   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    7  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                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
Download

3D PDB for HMDB0251358 (Diisopropylamine)

COMPND    HMDB0251358
HETATM    1  C1  UNL     1       2.463   0.403  -0.471  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.087  -0.197  -0.127  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.031  -0.323   1.355  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.124   0.617  -0.750  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.255   0.382  -0.515  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.733  -0.978  -0.976  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.746   0.737   0.858  1.00  0.00           C  
HETATM    8  H1  UNL     1       2.380   1.500  -0.608  1.00  0.00           H  
HETATM    9  H2  UNL     1       3.166   0.259   0.382  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.885  -0.058  -1.378  1.00  0.00           H  
HETATM   11  H4  UNL     1       1.154  -1.238  -0.539  1.00  0.00           H  
HETATM   12  H5  UNL     1       1.276   0.620   1.895  1.00  0.00           H  
HETATM   13  H6  UNL     1       1.876  -1.022   1.640  1.00  0.00           H  
HETATM   14  H7  UNL     1       0.128  -0.831   1.734  1.00  0.00           H  
HETATM   15  H8  UNL     1       0.277   0.549  -1.790  1.00  0.00           H  
HETATM   16  H9  UNL     1      -1.786   1.111  -1.208  1.00  0.00           H  
HETATM   17  H10 UNL     1      -2.300  -1.463  -0.129  1.00  0.00           H  
HETATM   18  H11 UNL     1      -2.360  -0.947  -1.890  1.00  0.00           H  
HETATM   19  H12 UNL     1      -0.898  -1.668  -1.193  1.00  0.00           H  
HETATM   20  H13 UNL     1      -2.630   1.442   0.843  1.00  0.00           H  
HETATM   21  H14 UNL     1      -0.991   1.273   1.473  1.00  0.00           H  
HETATM   22  H15 UNL     1      -2.149  -0.168   1.392  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    4   11
CONECT    3   12   13   14
CONECT    4    5   15
CONECT    5    6    7   16
CONECT    6   17   18   19
CONECT    7   20   21   22
END
Download

SMILES for HMDB0251358 (Diisopropylamine)

CC(C)NC(C)C
Download

INCHI for HMDB0251358 (Diisopropylamine)

InChI=1S/C6H15N/c1-5(2)7-6(3)4/h5-7H,1-4H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Diisopropylamine, lithium saltMeSH
Diisopropylamine hydrochlorideMeSH
Diisopropylamine sulfate (2:1)MeSH
DisotatMeSH
N,N-DiisopropylamineMeSH
Lithium diisopropylamideMeSH
Chemical FormulaC6H15N
Average Molecular Weight101.193
Monoisotopic Molecular Weight101.120449487
IUPAC Namebis(propan-2-yl)amine
Traditional Namediisopropylamine
CAS Registry NumberNot Available
SMILES
CC(C)NC(C)C
InChI Identifier
InChI=1S/C6H15N/c1-5(2)7-6(3)4/h5-7H,1-4H3
InChI KeyUAOMVDZJSHZZME-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
  • Organopnictogen compound
  • 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
Predicted Chromatographic Properties
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7912
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 ]