NP-MRD: Showing NP-Card for Solamine (NP0046125)

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Record Information

Version

2.0

Created at

2022-03-17 19:48:53 UTC

Updated at

2022-03-17 19:48:54 UTC

NP-MRD ID

NP0046125

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Solamine

Description

Solamine belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen. Solamine is a very strong basic compound (based on its pKa). Outside of the human body, Solamine has been detected, but not quantified in, fruits and potato. Solamine is found in Cyphomandra betacea , Solanum candidum and Solanum carolinense. This could make solamine a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061305482D          

 15 14  0  0  0  0            999 V2000
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14 11  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046125

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C)CCCCNCCCCN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H29N3/c1-14(2)11-7-5-9-13-10-6-8-12-15(3)4/h13H,5-12H2,1-4H3

> <INCHI_KEY>
QUMHDXJIDPCZCB-UHFFFAOYSA-N

> <FORMULA>
C12H29N3

> <MOLECULAR_WEIGHT>
215.3788

> <EXACT_MASS>
215.236147943

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.018196850926945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-{[4-(dimethylamino)butyl]amino}butyl)dimethylamine

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
0.9990553930000008

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
10.832315557590798

> <JCHEM_POLAR_SURFACE_AREA>
18.509999999999998

> <JCHEM_REFRACTIVITY>
69.75160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-{[4-(dimethylamino)butyl]amino}butyl)dimethylamine

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.550   5.128   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.221   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.887   5.128   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      18.218   7.438   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      11.550   6.668   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      24.887   6.668   0.000  0.00  0.00           N+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   15                                                            
CONECT    5    7    9                                                       
CONECT    6    8   10                                                       
CONECT    7    5   11                                                       
CONECT    8    6   12                                                       
CONECT    9    5   13                                                       
CONECT   10    6   13                                                       
CONECT   11    7   14                                                       
CONECT   12    8   15                                                       
CONECT   13    9   10                                                       
CONECT   14    1    2   11                                                  
CONECT   15    3    4   12                                                  
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

View in JSmol

Synonyms

Value	Source
4,4'-Bis(dimethylamino)dibutylamine, 8ci	HMDB
N'-[4-(dimethylamino)butyl]-N,N-dimethyl-1,4-butanediamine, 9ci	HMDB

Chemical Formula

C₁₂H₂₉N₃

Average Mass

215.3788 Da

Monoisotopic Mass

215.23615 Da

IUPAC Name

(4-{[4-(dimethylamino)butyl]amino}butyl)dimethylamine

Traditional Name

(4-{[4-(dimethylamino)butyl]amino}butyl)dimethylamine

CAS Registry Number

17232-87-0

SMILES

CN(C)CCCCNCCCCN(C)C

InChI Identifier

InChI=1S/C12H29N3/c1-14(2)11-7-5-9-13-10-6-8-12-15(3)4/h13H,5-12H2,1-4H3

InChI Key

QUMHDXJIDPCZCB-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cyphomandra betacea	Plant	KNApSAcK
Solanum candidum	LOTUS Database	35616633
Solanum carolinense	LOTUS Database	35616633
Solanum tuberosum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Trialkylamines

Alternative Parents

Substituents

Tertiary aliphatic amine
Secondary amine
Secondary aliphatic amine
Organopnictogen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.44	ALOGPS
logP	1	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Basic)	10.83	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	18.51 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	69.75 m³·mol⁻¹	ChemAxon
Polarizability	29.02 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0031202

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB003223

KNApSAcK ID

Not Available

Chemspider ID

476341

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

547280

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Solamine (NP0046125)

MOL for NP0046125 (Solamine)

3D MOL for NP0046125 (Solamine)

3D SDF for NP0046125 (Solamine)

3D-SDF for NP0046125 (Solamine)

PDB for NP0046125 (Solamine)

3D PDB for NP0046125 (Solamine)

SMILES for NP0046125 (Solamine)

INCHI for NP0046125 (Solamine)

Structure for NP0046125 (Solamine)

3D Structure for NP0046125 (Solamine)