AFCDB: Calmodulin (FDB005763)

Record Information

Version

1.0

Creation date

2010-04-08 22:06:50 UTC

Update date

2019-11-26 03:00:45 UTC

Primary ID

FDB005763

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Calmodulin

Description

Apo-[3-methylcrotonoyl-coa:carbon-dioxide ligase (adp-forming)] is a member of the class of compounds known as carboximidic acids. Carboximidic acids are organic acids with the general formula RC(=N)-OH (R=H, organic group). Apo-[3-methylcrotonoyl-coa:carbon-dioxide ligase (adp-forming)] is soluble (in water) and a very weakly acidic compound (based on its pKa). Apo-[3-methylcrotonoyl-coa:carbon-dioxide ligase (adp-forming)] can be found in barley, corn, and spinach, which makes apo-[3-methylcrotonoyl-coa:carbon-dioxide ligase (adp-forming)] a potential biomarker for the consumption of these food products.

CAS Number

56-87-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	17.8 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-1.7	ChemAxon
logS	-0.99	ALOGPS
pKa (Strongest Acidic)	13.31	ChemAxon
pKa (Strongest Basic)	10.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	98.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	44.58 m³·mol⁻¹	ChemAxon
Polarizability	18.29 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

C7H15N3O2

IUPAC name

(2S)-6-amino-2-formamidohexanamide

InChI Identifier

InChI=1S/C7H15N3O2/c8-4-2-1-3-6(7(9)12)10-5-11/h5-6H,1-4,8H2,(H2,9,12)(H,10,11)/t6-/m0/s1

InChI Key

DKPYGQKMNSGPGT-LURJTMIESA-N

Isomeric SMILES

NCCCC[C@H](NC=O)C(N)=O

Average Molecular Weight

173.2129

Monoisotopic Molecular Weight

173.116426739

Classification

Description

Belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboximidic acids and derivatives

Sub Class

Carboximidic acids

Direct Parent

Carboximidic acids

Alternative Parents

Substituents

Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Calmodulin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0fai-9400000000-c010a9365c5cd2c0583b	Spectrum
Predicted GC-MS	Calmodulin, 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	splash10-05bf-0900000000-4726182e8fbb721988ac	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06vl-2900000000-a15ef8c16102ac14bfe5	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-054k-9500000000-33d98c5104a30f3f8c3c	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fr-4900000000-e03243ce6ef23de58298	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002f-4900000000-1fd86a900ef06216dd4b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-461bf078025d7a5779cd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-ad91cabdb1aa79c38381	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9600000000-522aeb2454e2c2f195e1	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-ce87e2fbbebd342b3328	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05i1-0900000000-309d70eca2011eca04a5	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01u0-7900000000-5b74dbc80d2abf679aa5	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a59-9200000000-3fea4c643cb9a7ccb5ab	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

C00391

Pubchem Compound ID

25244460

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

CALMODULIN

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Descriptor	ID	Definition	Reference
cancer preventive	35610	A substance that inhibits or prevents the proliferation of neoplasms.	DUKE

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Calmodulin (FDB005763)

Structure for FDB005763 (Calmodulin)