Showing Compound Bovinocidin (FDB012579)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:15 UTC

Update date

2018-05-28 23:37:58 UTC

Primary ID

FDB012579

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Bovinocidin

Description

Bovinocidin, 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. Based on a literature review a significant number of articles have been published on Bovinocidin.

CAS Number

504-88-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
3-nitro-1-Propionate	HMDB
3-nitro-1-propionate	biospider
3-nitro-Propanoic acid	HMDB
3-Nitro-propanoic acid	HMDB
3-nitro-Propionic acid	HMDB
3-Nitro-propionic acid	biospider
3-Nitropropanoate	Kegg
3-Nitropropanoic acid	Generator
3-NITROPROPANOIC ACID	ChEBI
3-Nitropropionate	Generator

Showing 1 to 10 of 50 entries

Predicted Properties

Property	Value	Source
Water Solubility	13.6 g/L	ALOGPS
logP	-0.73	ALOGPS
logP	-0.27	ChemAxon
logS	-0.94	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.12 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	23.37 m³·mol⁻¹	ChemAxon
Polarizability	9.42 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C3H5NO4

IUPAC name

3-nitropropanoic acid

InChI Identifier

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

InChI Key

WBLZUCOIBUDNBV-UHFFFAOYSA-N

Isomeric SMILES

OC(=O)CCN(=O)=O

Average Molecular Weight

119.0761

Monoisotopic Molecular Weight

119.021857653

Classification

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.

Kingdom

Organic compounds

Super Class

Organic 1,3-dipolar compounds

Class

Allyl-type 1,3-dipolar organic compounds

Sub Class

Organic nitro compounds

Direct Parent

C-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 Framework

Aliphatic acyclic compounds

External Descriptors

C-nitro compound (CHEBI:16348 )

Ontology

Physiological effect

Health effect:

Health condition:

Dystonia

Ingestion

Source:

Food

Biological location:

Biofluid and excreta:

Blood

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	pKa 9.1	DFC
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 30.26%; H 4.23%; N 11.76%; O 53.74%	DFC
Melting Point	Mp 64-65°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Bovinocidin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-9100000000-c84646547cc314df783e	Spectrum
Predicted GC-MS	Bovinocidin, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00fr-9500000000-ff7957d32f819292d644	Spectrum
Predicted GC-MS	Bovinocidin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fr-2900000000-b06f8e6c082d20a54d6e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9100000000-08c8f64733feed89812a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bti-9000000000-ef962de7ab2944fcaa9f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udr-7900000000-d8fc1c7d184d25bb9c5b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uki-9500000000-9efcc70c860c5ed1033a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4r-9000000000-28a52986668d447dc00b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9700000000-7764bae0c8f7785cb8ee	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fu-9000000000-39537a3c0fd0f755292a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6u-9000000000-94855126f2f5e14340d1	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00r2-9700000000-171d4328fbe5a0ba1cb4	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9100000000-17277526de0706b5782c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-a0441e6336543cb88423	2021-09-24	View Spectrum