MiMeDB: Showing metabocard for carboxynorspermidine (MMDBc0055787)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:06:31 UTC

Update Date

2022-08-12 20:09:27 UTC

Metabolite ID

MMDBc0055787

Metabolite Identification

Common Name

carboxynorspermidine

Description

carboxynorspermidine(2+) belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. Based on a literature review a small amount of articles have been published on carboxynorspermidine(2+).

Structure

MOL SDF PDB SMILES InChI

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.644   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.691   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.358   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.692   1.334   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -4.977   1.334   0.000  0.00  0.00           N+1
HETATM    9  N   UNK     0       4.358   3.644   0.000  0.00  0.00           N+1
HETATM   10  N   UNK     0       0.357   1.334   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       7.026   2.104   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.692  -0.206   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0       4.358   0.564   0.000  0.00  0.00           H+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    8                                                       
CONECT    4    1   10                                                       
CONECT    5    2   10                                                       
CONECT    6    2    7    9   13                                             
CONECT    7    6   11   12                                                  
CONECT    8    3                                                            
CONECT    9    6                                                            
CONECT   10    4    5                                                       
CONECT   11    7                                                            
CONECT   12    7                                                            
CONECT   13    6                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

Synonyms

Value	Source
(2S)-2-Ammonio-4-[(3-ammoniopropyl)ammonio]butanoate	ChEBI
Carboxynorspermidine	ChEBI
(2S)-2-Ammonio-4-[(3-ammoniopropyl)ammonio]butanoic acid	Generator

Molecular Formula

C₇H₁₉N₃O₂

Average Mass

177.247

Monoisotopic Mass

177.146629704

IUPAC Name

(1S)-3-[(3-azaniumylpropyl)amino]-1-carboxypropan-1-aminium

Traditional Name

(1S)-3-[(3-ammoniopropyl)amino]-1-carboxypropan-1-aminium

CAS Registry Number

Not Available

SMILES

[H][C@]([NH3+])(CCNCCC[NH3+])C(O)=O

InChI Identifier

InChI=1S/C7H17N3O2/c8-3-1-4-10-5-2-6(9)7(11)12/h6,10H,1-5,8-9H2,(H,11,12)/p+2/t6-/m0/s1

InChI Key

KFJYMJZJSUORBX-LURJTMIESA-P

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

L-alpha-amino acids

Alternative Parents

Substituents

L-alpha-amino acid
Fatty acid
Carboxylic acid salt
Amino acid
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Secondary amine
Organic salt
Organic nitrogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Carbonyl group
Primary aliphatic amine
Amine
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alpha-amino-acid cation (CHEBI:65070 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-4.5	ChemAxon
pKa (Strongest Acidic)	2.71	ChemAxon
pKa (Strongest Basic)	10.33	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	104.61 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	68.74 m³·mol⁻¹	ChemAxon
Polarizability	20.3 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

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	7	Human

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28532799

KEGG Compound ID

Not Available

BioCyc ID

CPD-9995

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70678630

PDB ID

Not Available

ChEBI ID

65070

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for carboxynorspermidine (MMDBc0055787)

MOL for #<Metabolite:0x00007fdb51ee7af8>

3D MOL for #<Metabolite:0x00007fdb51ee7af8>

3D SDF for #<Metabolite:0x00007fdb51ee7af8>

3D-SDF for #<Metabolite:0x00007fdb51ee7af8>

PDB for #<Metabolite:0x00007fdb51ee7af8>

3D PDB for #<Metabolite:0x00007fdb51ee7af8>

SMILES for #<Metabolite:0x00007fdb51ee7af8>

INCHI for #<Metabolite:0x00007fdb51ee7af8>

Structure for #<Metabolite:0x00007fdb51ee7af8>

3D Structure for #<Metabolite:0x00007fdb51ee7af8>