NP-MRD: Showing NP-Card for 7-(methylsulfinyl)heptylamine (NP0268467)

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Record Information

Version

2.0

Created at

2022-09-08 13:35:38 UTC

Updated at

2022-09-08 13:35:38 UTC

NP-MRD ID

NP0268467

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-(methylsulfinyl)heptylamine

Description

7-(Methylsulfinyl)heptylamine, also known as 7-(methylsulfinyl)-1-aminoheptane or 7-meso-heptyl-NH2, belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H). 7-(Methylsulfinyl)heptylamine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 7-(methylsulfinyl)heptylamine is found in Arabidopsis thaliana. Based on a literature review very few articles have been published on 7-(methylsulfinyl)heptylamine.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 30 29  0  0  0  0  0  0  0  0999 V2000
    4.1885   -0.4549    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987   -1.6422    0.3497 S   0  0  0  0  0  3  0  0  0  0  0  0
    3.5095   -2.5711   -0.9448 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.3981   -0.9224    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232    0.0996   -1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1242    0.7306   -1.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    1.5583   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152    1.0274    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242   -0.1734    0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067    0.1216    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0465   -1.0372    0.1223 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   -0.1198    0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287    0.3756    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793   -0.9591    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707   -0.5743    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.7874   -0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799   -0.2756   -1.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064    0.9532   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974   -0.0637   -1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444    1.3784   -2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945    2.0640   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611    2.4731   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2565    1.0245    1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299    1.8693    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2078   -0.4077    1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557   -1.0703    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739    0.5315   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7541    0.9116    0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4116   -1.1982   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927   -1.8613    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  6
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
M  CHG  2   2   1   3  -1
M  END

View in JSmol

Synonyms

Value	Source
7-(Methylsulfinyl)-1-aminoheptane	ChEBI
7-MeSO-heptyl-NH2	ChEBI
7-(Methylsulphinyl)-1-aminoheptane	Generator
7-(Methylsulphinyl)heptylamine	Generator

Chemical Formula

C₈H₁₉NOS

Average Mass

177.3100 Da

Monoisotopic Mass

177.11874 Da

IUPAC Name

7-methanesulfinylheptan-1-amine

Traditional Name

7-methanesulfinylheptan-1-amine

CAS Registry Number

Not Available

SMILES

C[S+]([O-])CCCCCCCN

InChI Identifier

InChI=1S/C8H19NOS/c1-11(10)8-6-4-2-3-5-7-9/h2-9H2,1H3

InChI Key

NEMIGFQIONIZCH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Arabidopsis thaliana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Sulfoxides

Sub Class

Not Available

Direct Parent

Sulfoxides

Alternative Parents

Substituents

Sulfoxide
Sulfinyl compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Primary aliphatic amine
Amine
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	-0.14	ChemAxon
pKa (Strongest Basic)	10.01	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	43.09 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	51.96 m³·mol⁻¹	ChemAxon
Polarizability	21.56 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58164158

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

121232645

PDB ID

Not Available

ChEBI ID

91155

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-(methylsulfinyl)heptylamine (NP0268467)

MOL for NP0268467 (7-(methylsulfinyl)heptylamine)

3D MOL for NP0268467 (7-(methylsulfinyl)heptylamine)

3D SDF for NP0268467 (7-(methylsulfinyl)heptylamine)

3D-SDF for NP0268467 (7-(methylsulfinyl)heptylamine)

PDB for NP0268467 (7-(methylsulfinyl)heptylamine)

3D PDB for NP0268467 (7-(methylsulfinyl)heptylamine)

SMILES for NP0268467 (7-(methylsulfinyl)heptylamine)

INCHI for NP0268467 (7-(methylsulfinyl)heptylamine)

Structure for NP0268467 (7-(methylsulfinyl)heptylamine)

3D Structure for NP0268467 (7-(methylsulfinyl)heptylamine)