Hmdb loader

Showing metabocard for 2-Nitropropane (HMDB0245265)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:21:15 UTC
Update Date2021-09-26 22:53:38 UTC
HMDB IDHMDB0245265
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Nitropropane
Description2-nitropropane, also known as i-C3H7NO2, belongs to the class of organic compounds known as c-nitro compounds. C-nitro compounds are compounds having the nitro group, -NO2 (free valence on nitrogen), which is attached to carbon. Based on a literature review a significant number of articles have been published on 2-nitropropane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-nitropropane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Nitropropane 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 HMDB0245265 (2-Nitropropane)

  Mrv1652303202019002D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    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
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  2  0  0  0  0
M  END
Download

3D MOL for HMDB0245265 (2-Nitropropane)

HMDB0245265
     RDKit          3D
2-Nitropropane
 13 12  0  0  0  0  0  0  0  0999 V2000
    1.3382   -0.3210    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372   -0.0343   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252   -0.7824    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    1.4073   -0.3387 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5129    2.1014   -1.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186    1.9759    0.9074 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.0890   -0.1575   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562   -1.3672    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099    0.3596    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097   -0.2853   -1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772   -1.5944    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254   -0.0944    0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132   -1.2074   -0.4513 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  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
M  CHG  2   4   1   6  -1
M  END
Download

3D SDF for HMDB0245265 (2-Nitropropane)

  Mrv1652303202019002D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    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
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245265

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3

> <INCHI_KEY>
FGLBSLMDCBOPQK-UHFFFAOYSA-N

> <FORMULA>
C3H7NO2

> <MOLECULAR_WEIGHT>
89.0932

> <EXACT_MASS>
89.047678473

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.437417965512925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-nitropropane

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
0.8022176223333333

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.321043571818322

> <JCHEM_POLAR_SURFACE_AREA>
43.14

> <JCHEM_REFRACTIVITY>
20.750800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-nitropropane

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245265 (2-Nitropropane)

HMDB0245265
     RDKit          3D
2-Nitropropane
 13 12  0  0  0  0  0  0  0  0999 V2000
    1.3382   -0.3210    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372   -0.0343   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252   -0.7824    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    1.4073   -0.3387 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5129    2.1014   -1.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186    1.9759    0.9074 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.0890   -0.1575   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562   -1.3672    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099    0.3596    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097   -0.2853   -1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772   -1.5944    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254   -0.0944    0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132   -1.2074   -0.4513 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  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
M  CHG  2   4   1   6  -1
M  END
Download

PDB for HMDB0245265 (2-Nitropropane)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850   1.334   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  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    3                                                            
CONECT    3    1    2    4                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
Download

3D PDB for HMDB0245265 (2-Nitropropane)

COMPND    HMDB0245265
HETATM    1  C1  UNL     1       1.338  -0.321   0.136  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.037  -0.034  -0.402  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.125  -0.782   0.307  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.274   1.407  -0.339  1.00  0.00           N1+
HETATM    5  O1  UNL     1      -0.513   2.101  -1.332  1.00  0.00           O  
HETATM    6  O2  UNL     1      -0.219   1.976   0.907  1.00  0.00           O1-
HETATM    7  H1  UNL     1       2.089  -0.158  -0.680  1.00  0.00           H  
HETATM    8  H2  UNL     1       1.456  -1.367   0.494  1.00  0.00           H  
HETATM    9  H3  UNL     1       1.610   0.360   0.974  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.010  -0.285  -1.498  1.00  0.00           H  
HETATM   11  H5  UNL     1      -0.777  -1.594   0.942  1.00  0.00           H  
HETATM   12  H6  UNL     1      -1.725  -0.094   0.942  1.00  0.00           H  
HETATM   13  H7  UNL     1      -1.813  -1.207  -0.451  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    4   10
CONECT    3   11   12   13
CONECT    4    5    5    6
END
Download

SMILES for HMDB0245265 (2-Nitropropane)

CC(C)N(=O)=O
Download

INCHI for HMDB0245265 (2-Nitropropane)

InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
DimethylnitromethaneChEBI
I-C3H7NO2ChEBI
IsonitropropaneChEBI
Sec-nitropropaneChEBI
Chemical FormulaC3H7NO2
Average Molecular Weight89.0932
Monoisotopic Molecular Weight89.047678473
IUPAC Name2-nitropropane
Traditional Nameβ-nitropropane
CAS Registry NumberNot Available
SMILES
CC(C)N(=O)=O
InChI Identifier
InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3
InChI KeyFGLBSLMDCBOPQK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as c-nitro compounds. C-nitro compounds are compounds having the nitro group, -NO2 (free valence on nitrogen), which is attached to carbon.
KingdomOrganic compounds
Super ClassOrganic 1,3-dipolar compounds
ClassAllyl-type 1,3-dipolar organic compounds
Sub ClassOrganic nitro compounds
Direct ParentC-nitro compounds
Alternative Parents
Substituents
  • C-nitro compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological role
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 ID387
KEGG Compound IDC02116
BioCyc IDCPD-244
BiGG IDNot Available
Wikipedia Link2-Nitropropane
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID16037
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1180041
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 ]