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Showing metabocard for Bovinocidin (HMDB0034259)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 19:03:47 UTC
Update Date2023-02-21 17:24:07 UTC
HMDB IDHMDB0034259
Secondary Accession Numbers
  • HMDB34259
Metabolite Identification
Common NameBovinocidin
DescriptionBovinocidin, also known as 3-nitropropanoate, 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. Bovinocidin exists in all living organisms, ranging from bacteria to humans. Bovinocidin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Bovinocidin.
Structure
Data?1677000247
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034259 (Bovinocidin)

Structure #1
  Mrv0541 02241207072D          

  8  7  0  0  0  0            999 V2000
    1.5395    0.4125    0.0000 C   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
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
M  END
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3D MOL for HMDB0034259 (Bovinocidin)

HMDB0034259
     RDKit          3D
Bovinocidin
 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4688   -1.0250   -0.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550   -0.3976   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569    0.2818    0.9922 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414   -0.4490   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705    0.3261    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149    0.1914   -0.0931 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.7225    1.1390   -0.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302   -1.0708   -0.1723 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.4670    1.2415    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601   -0.0636   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257   -1.5110   -0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710   -0.0743    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144    1.4114    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
M  CHG  2   6   1   8  -1
M  END
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3D SDF for HMDB0034259 (Bovinocidin)

Structure #1
  Mrv0541 02241207072D          

  8  7  0  0  0  0            999 V2000
    1.5395    0.4125    0.0000 C   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
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034259

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)

> <INCHI_KEY>
WBLZUCOIBUDNBV-UHFFFAOYSA-N

> <FORMULA>
C3H5NO4

> <MOLECULAR_WEIGHT>
119.0761

> <EXACT_MASS>
119.021857653

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
9.417210188869682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-nitropropanoic acid

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-0.2654693123333335

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.912571711930665

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.300674323998965

> <JCHEM_POLAR_SURFACE_AREA>
83.12

> <JCHEM_REFRACTIVITY>
23.3716

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-nitropropionic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0034259 (Bovinocidin)

HMDB0034259
     RDKit          3D
Bovinocidin
 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4688   -1.0250   -0.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550   -0.3976   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569    0.2818    0.9922 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414   -0.4490   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705    0.3261    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149    0.1914   -0.0931 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.7225    1.1390   -0.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302   -1.0708   -0.1723 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.4670    1.2415    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601   -0.0636   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257   -1.5110   -0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710   -0.0743    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144    1.4114    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
M  CHG  2   6   1   8  -1
M  END
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PDB for HMDB0034259 (Bovinocidin)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.206   0.770   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0       5.541   0.770   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       4.207  -1.540   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.127   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.206   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2    7    8                                                  
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    4                                                            
CONECT    8    4                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0034259 (Bovinocidin)

COMPND    HMDB0034259
HETATM    1  O1  UNL     1       2.469  -1.025  -0.823  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.655  -0.398  -0.103  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.157   0.282   0.992  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.241  -0.449  -0.501  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.671   0.326   0.410  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.015   0.191  -0.093  1.00  0.00           N1+
HETATM    7  O3  UNL     1      -2.723   1.139  -0.453  1.00  0.00           O  
HETATM    8  O4  UNL     1      -2.530  -1.071  -0.172  1.00  0.00           O1-
HETATM    9  H1  UNL     1       2.467   1.241   0.891  1.00  0.00           H  
HETATM   10  H2  UNL     1       0.160  -0.064  -1.538  1.00  0.00           H  
HETATM   11  H3  UNL     1      -0.126  -1.511  -0.484  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.671  -0.074   1.443  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.414   1.411   0.431  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    9
CONECT    4    5   10   11
CONECT    5    6   12   13
CONECT    6    7    7    8
END
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SMILES for HMDB0034259 (Bovinocidin)

OC(=O)CCN(=O)=O
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INCHI for HMDB0034259 (Bovinocidin)

InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC3H5NO4
Average Molecular Weight119.0761
Monoisotopic Molecular Weight119.021857653
IUPAC Name3-nitropropanoic acid
Traditional Nameβ-nitropropionic acid
CAS Registry Number504-88-1
SMILES
OC(=O)CCN(=O)=O
InChI Identifier
InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)
InChI KeyWBLZUCOIBUDNBV-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
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point64 - 65 °CNot 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 Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified36.61(48.27) uMAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified154.62(159.64) uMAdult (>18 years old)BothHeart failure with preserved ejection fraction details
BloodDetected and Quantified367.5(306.25) uMAdult (>18 years old)BothHeart failure with reduced ejection fraction details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012579
KNApSAcK IDC00018684
Chemspider ID1615
KEGG Compound IDC05669
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1678
PDB IDNot Available
ChEBI ID16348
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .