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Showing metabocard for N-Nitrosoproline (HMDB0041946)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:49:21 UTC
Update Date2023-02-21 17:29:04 UTC
HMDB IDHMDB0041946
Secondary Accession Numbers
  • HMDB41946
Metabolite Identification
Common NameN-Nitrosoproline
DescriptionN-Nitrosoproline, also known as NO-pro, belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-Nitrosoproline has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make N-nitrosoproline a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-Nitrosoproline.
Structure
Data?1677000544
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041946 (N-Nitrosoproline)

  Mrv1652304062013072D          

 10 10  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
M  END
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3D MOL for HMDB0041946 (N-Nitrosoproline)

HMDB0041946
     RDKit          3D
N-Nitrosoproline
 18 18  0  0  0  0  0  0  0  0999 V2000
   -1.5754    3.0106   -0.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824    2.2216    0.5031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097    0.8965    0.1006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   -0.0358   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9450   -1.2161   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434   -1.2122   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860    0.2708   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222    0.6290    1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996    1.3917    1.9206 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991    0.1036    0.9910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403   -0.4516    0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084    0.3620   -0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301   -0.9478   -1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5124   -2.1581   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -1.8315   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760   -1.5196    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660    0.5316   -1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714   -0.0446    0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8  9  2  0
  8 10  1  0
  7  3  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
 10 18  1  0
M  END
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3D SDF for HMDB0041946 (N-Nitrosoproline)

  Mrv1652304062013072D          

 10 10  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041946

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1CCCN1N=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8N2O3/c8-5(9)4-2-1-3-7(4)6-10/h4H,1-3H2,(H,8,9)

> <INCHI_KEY>
WLKPHJWEIIAIFW-UHFFFAOYSA-N

> <FORMULA>
C5H8N2O3

> <MOLECULAR_WEIGHT>
144.1286

> <EXACT_MASS>
144.053492132

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.924836788714376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-nitrosopyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
0.013406264153292873

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7329500879545665

> <JCHEM_PKA_STRONGEST_BASIC>
2.7816133353548325

> <JCHEM_POLAR_SURFACE_AREA>
69.97

> <JCHEM_REFRACTIVITY>
33.421400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrosoproline

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0041946 (N-Nitrosoproline)

HMDB0041946
     RDKit          3D
N-Nitrosoproline
 18 18  0  0  0  0  0  0  0  0999 V2000
   -1.5754    3.0106   -0.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824    2.2216    0.5031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097    0.8965    0.1006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   -0.0358   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9450   -1.2161   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434   -1.2122   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860    0.2708   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222    0.6290    1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996    1.3917    1.9206 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991    0.1036    0.9910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403   -0.4516    0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084    0.3620   -0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301   -0.9478   -1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5124   -2.1581   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -1.8315   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760   -1.5196    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660    0.5316   -1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714   -0.0446    0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8  9  2  0
  8 10  1  0
  7  3  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
 10 18  1  0
M  END
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PDB for HMDB0041946 (N-Nitrosoproline)

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.651   1.651   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.795   0.620   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2    5    7                                                  
CONECT    5    4    8    9                                                  
CONECT    6    7   10                                                       
CONECT    7    3    4    6                                                  
CONECT    8    5                                                            
CONECT    9    5                                                            
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0041946 (N-Nitrosoproline)

COMPND    HMDB0041946
HETATM    1  O1  UNL     1      -1.575   3.011  -0.039  1.00  0.00           O  
HETATM    2  N1  UNL     1      -0.782   2.222   0.503  1.00  0.00           N  
HETATM    3  N2  UNL     1      -0.610   0.897   0.101  1.00  0.00           N  
HETATM    4  C1  UNL     1      -1.678  -0.036  -0.200  1.00  0.00           C  
HETATM    5  C2  UNL     1      -0.945  -1.216  -0.852  1.00  0.00           C  
HETATM    6  C3  UNL     1       0.343  -1.212  -0.054  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.686   0.271  -0.072  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.622   0.629   1.023  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.200   1.392   1.921  1.00  0.00           O  
HETATM   10  O3  UNL     1       2.899   0.104   0.991  1.00  0.00           O  
HETATM   11  H1  UNL     1      -2.140  -0.452   0.719  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.408   0.362  -0.918  1.00  0.00           H  
HETATM   13  H3  UNL     1      -0.730  -0.948  -1.898  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.512  -2.158  -0.735  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.118  -1.832  -0.509  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.076  -1.520   0.978  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.066   0.532  -1.062  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.371  -0.045   0.103  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3
CONECT    3    4    7
CONECT    4    5   11   12
CONECT    5    6   13   14
CONECT    6    7   15   16
CONECT    7    8   17
CONECT    8    9    9   10
CONECT   10   18
END
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SMILES for HMDB0041946 (N-Nitrosoproline)

OC(=O)C1CCCN1N=O
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INCHI for HMDB0041946 (N-Nitrosoproline)

InChI=1S/C5H8N2O3/c8-5(9)4-2-1-3-7(4)6-10/h4H,1-3H2,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Nitroso-L-prolineHMDB
1-Nitrosoproline (acd/name 4.0)HMDB
N-Nitroso-L-prolineHMDB
Nitroso-L-prolineHMDB
NitrosoprolineHMDB
NO-ProHMDB
NPROHMDB
Nitrosoproline, (cis)-isomerHMDB
Nitrosoproline, (trans)-isomerHMDB
Nitrosoproline, 14C-labeled CPDHMDB
Nitrosoproline, (D,L)-isomerHMDB
Nitrosoproline, (D)-isomerHMDB
1-Nitrosopyrrolidine-2-carboxylateHMDB
N-NitrosoprolineMeSH
Chemical FormulaC5H8N2O3
Average Molecular Weight144.1286
Monoisotopic Molecular Weight144.053492132
IUPAC Name1-nitrosopyrrolidine-2-carboxylic acid
Traditional Namenitrosoproline
CAS Registry Number7519-36-0
SMILES
OC(=O)C1CCCN1N=O
InChI Identifier
InChI=1S/C5H8N2O3/c8-5(9)4-2-1-3-7(4)6-10/h4H,1-3H2,(H,8,9)
InChI KeyWLKPHJWEIIAIFW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentProline and derivatives
Alternative Parents
Substituents
  • Proline or derivatives
  • Pyrrolidine carboxylic acid
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine
  • Organic n-nitroso compound
  • Organic nitroso compound
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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 LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111682
KNApSAcK IDNot Available
Chemspider ID22565
KEGG Compound IDC19485
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNitrosoproline
METLIN IDNot Available
PubChem Compound24141
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 ReferencesNot Available