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Showing metabocard for Isopropylamine (HMDB0253679)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:28:53 UTC
Update Date2022-11-23 22:13:43 UTC
HMDB IDHMDB0253679
Secondary Accession NumbersNone
Metabolite Identification
Common NameIsopropylamine
DescriptionIsopropylamine, also known as 2-aminopropane or 2-propanamine, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. Isopropylamine exists in all living organisms, ranging from bacteria to humans. Isopropylamine is an ammoniacal and fishy tasting compound. Isopropylamine is found, on average, in the highest concentration within a few different foods, such as corns (Zea mays), red wine, and white wine. Isopropylamine has also been detected, but not quantified in, soy beans (Glycine max). This could make isopropylamine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Isopropylamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isopropylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isopropylamine 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 HMDB0253679 (Isopropylamine)


  Mrv0541 02241221172D          

  4  3  0  0  0  0            999 V2000
    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
M  END
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3D MOL for HMDB0253679 (Isopropylamine)

HMDB0253679
     RDKit          3D
ISOPROPYLAMINE
 13 12  0  0  0  0  0  0  0  0999 V2000
   -0.3694   -1.3411   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1184    0.0845   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516    0.9304    0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    0.1330    0.1791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649   -1.2820   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147   -1.8444   -1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145   -1.8827    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030    0.4994   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363    0.4931    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607    1.9182    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768    1.2034    1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608    1.1229    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589   -0.0347   -0.6137 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
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
M  END
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3D SDF for HMDB0253679 (Isopropylamine)


  Mrv0541 02241221172D          

  4  3  0  0  0  0            999 V2000
    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
M  END
> <DATABASE_ID>
HMDB0253679

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)N

> <INCHI_IDENTIFIER>
InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3

> <INCHI_KEY>
JJWLVOIRVHMVIS-UHFFFAOYSA-N

> <FORMULA>
C3H9N

> <MOLECULAR_WEIGHT>
59.1103

> <EXACT_MASS>
59.073499293

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
7.613010914509436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-amine

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
0.14792411400000025

> <ALOGPS_LOGS>
0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.428328146706994

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
19.0862

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropylamine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0253679 (Isopropylamine)

HMDB0253679
     RDKit          3D
ISOPROPYLAMINE
 13 12  0  0  0  0  0  0  0  0999 V2000
   -0.3694   -1.3411   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1184    0.0845   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516    0.9304    0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    0.1330    0.1791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649   -1.2820   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147   -1.8444   -1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145   -1.8827    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030    0.4994   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363    0.4931    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607    1.9182    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768    1.2034    1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608    1.1229    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589   -0.0347   -0.6137 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
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
M  END
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PDB for HMDB0253679 (Isopropylamine)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0       2.310   1.334   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  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                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0253679 (Isopropylamine)

COMPND    HMDB0253679
HETATM    1  C1  UNL     1      -0.369  -1.341  -0.378  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.118   0.085  -0.239  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.752   0.930   0.626  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.518   0.133   0.179  1.00  0.00           N  
HETATM    5  H1  UNL     1      -1.365  -1.282  -0.877  1.00  0.00           H  
HETATM    6  H2  UNL     1       0.315  -1.844  -1.103  1.00  0.00           H  
HETATM    7  H3  UNL     1      -0.414  -1.883   0.568  1.00  0.00           H  
HETATM    8  H4  UNL     1       0.103   0.499  -1.284  1.00  0.00           H  
HETATM    9  H5  UNL     1      -1.736   0.493   0.849  1.00  0.00           H  
HETATM   10  H6  UNL     1      -0.961   1.918   0.136  1.00  0.00           H  
HETATM   11  H7  UNL     1      -0.277   1.203   1.607  1.00  0.00           H  
HETATM   12  H8  UNL     1       1.661   1.123   0.530  1.00  0.00           H  
HETATM   13  H9  UNL     1       2.159  -0.035  -0.614  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    4    8
CONECT    3    9   10   11
CONECT    4   12   13
END
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SMILES for HMDB0253679 (Isopropylamine)

CC(C)N
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INCHI for HMDB0253679 (Isopropylamine)

InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-AminopropaneChEBI
2-PropanamineChEBI
MonoisopropylamineChEBI
2-PropylamineMeSH
2-Propylamine hydrochlorideMeSH
2-Propylamine sulfiteMeSH
Chemical FormulaC3H9N
Average Molecular Weight59.1103
Monoisotopic Molecular Weight59.073499293
IUPAC Namepropan-2-amine
Traditional Nameisopropylamine
CAS Registry NumberNot Available
SMILES
CC(C)N
InChI Identifier
InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3
InChI KeyJJWLVOIRVHMVIS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentMonoalkylamines
Alternative Parents
Substituents
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP-0.05ALOGPS
logP0.15ChemAxon
logS0.54ALOGPS
pKa (Strongest Basic)10.43ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity19.09 m³·mol⁻¹ChemAxon
Polarizability7.61 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]+119.8830932474
DeepCCS[M-H]-117.98530932474
DeepCCS[M-2H]-153.39230932474
DeepCCS[M+Na]+127.84230932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.4927 minutes33406817
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid555.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid337.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid88.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid231.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid60.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid263.9 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 Acid259.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)474.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid582.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid59.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid566.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid201.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid260.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate535.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA439.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water213.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ISOPROPYLAMINECC(C)N719.3Standard polar33892256
ISOPROPYLAMINECC(C)N439.6Standard non polar33892256
ISOPROPYLAMINECC(C)N446.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
ISOPROPYLAMINE,1TMS,isomer #1CC(C)N[Si](C)(C)C706.2Semi standard non polar33892256
ISOPROPYLAMINE,1TMS,isomer #1CC(C)N[Si](C)(C)C794.6Standard non polar33892256
ISOPROPYLAMINE,1TMS,isomer #1CC(C)N[Si](C)(C)C781.3Standard polar33892256
ISOPROPYLAMINE,2TMS,isomer #1CC(C)N([Si](C)(C)C)[Si](C)(C)C986.6Semi standard non polar33892256
ISOPROPYLAMINE,2TMS,isomer #1CC(C)N([Si](C)(C)C)[Si](C)(C)C994.7Standard non polar33892256
ISOPROPYLAMINE,2TMS,isomer #1CC(C)N([Si](C)(C)C)[Si](C)(C)C951.9Standard polar33892256
ISOPROPYLAMINE,1TBDMS,isomer #1CC(C)N[Si](C)(C)C(C)(C)C985.5Semi standard non polar33892256
ISOPROPYLAMINE,1TBDMS,isomer #1CC(C)N[Si](C)(C)C(C)(C)C939.0Standard non polar33892256
ISOPROPYLAMINE,1TBDMS,isomer #1CC(C)N[Si](C)(C)C(C)(C)C975.8Standard polar33892256
ISOPROPYLAMINE,2TBDMS,isomer #1CC(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1383.5Semi standard non polar33892256
ISOPROPYLAMINE,2TBDMS,isomer #1CC(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1396.3Standard non polar33892256
ISOPROPYLAMINE,2TBDMS,isomer #1CC(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1218.2Standard 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 IDFDB009650
KNApSAcK IDC00050476
Chemspider ID6123
KEGG Compound IDC06748
BioCyc IDISOPROPYLAMINE
BiGG IDNot Available
Wikipedia LinkIsopropylamine
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID15739
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1608801
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 ]