Supinine (CED0024661)

Record Information

Version

1.0

Creation Date

2016-05-25 22:27:45 UTC

Update Date

2026-04-06 02:20:47 UTC

SynCED ID

CED0024661

Secondary Accession Numbers

CHEM025548

Identification

Common Name

Supinine

Class

Small Molecule

Description

Supinine is an organic compound with the chemical formula C15H25NO4 and an average molecular weight of 283.36 g/mol. Supinine belongs to the alkaloids and derivatives, a superclass within the organic compounds. This compound is found in or released from 14 recorded sources spanning several sectors. Within the electrical and electronic equipment sector, it is associated with cell phones, capacitors, batteries, printed circuit boards, wires and cables, and two additional sources. In the textiles, leather and furnishings sector, it is linked to synthetic textiles as well as carpets and rugs. Other recorded sources include food packaging from the food, food processing and cookware sector, and medical devices from the healthcare, pharmaceuticals and veterinary products sector. Additionally, it is found in lubricants within both the energy, oil and gas sector and the industrial manufacturing and chemical processing sector, along with one more sector. Recorded exposure routes for the compound include inhalation, oral, and touch.

Contaminant Type

PFAS
Phytotoxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(7AS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid	Generator
Spinin	MeSH

Chemical Formula

C₁₅H₂₅NO₄

Average Molecular Mass

283.363 g/mol

Monoisotopic Mass

283.178 g/mol

CAS Registry Number

551-58-6

IUPAC Name

(7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-ylmethyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate

Traditional Name

supinine

SMILES

CC(C)[C@](O)([C@@H](C)O)C(=O)OCC1=CCN2CCC[C@@H]12

InChI Identifier

InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13+,15+/m1/s1

InChI Key

DRVWTOSBCBKXOR-ZLDLUXBVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Not Available

Sub Class

Not Available

Direct Parent

Alkaloids and derivatives

Alternative Parents

Substituents

Alkaloid or derivatives
Pyrrolizine
Beta-hydroxy acid
Fatty acid ester
Hydroxy acid
Fatty acyl
N-alkylpyrrolidine
Pyrrolidine
Tertiary alcohol
Pyrroline
1,2-diol
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Carboxylic acid derivative
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Amine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

pyrrolizines (CHEBI:9361 )
Pyrrolizidine alkaloids (C10403 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	28.9 g/L	ALOGPS
logP	1.36	ALOGPS
logP	0.86	ChemAxon
logS	-0.99	ALOGPS
pKa (Strongest Acidic)	11.34	ChemAxon
pKa (Strongest Basic)	8.36	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	76.62 m³·mol⁻¹	ChemAxon
Polarizability	30.99 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0089-0890000000-7e49f3a5689877ea8fe3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-5910000000-dad169d37f1ffcd002e8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00dj-9600000000-c8dd97db90e8a3ead586	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00m0-1790000000-c4f31ef894e2d91a6658	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-07cl-2940000000-5e5fbfd258f381aae5b1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01b9-9300000000-d73392bce37dfe6305c5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014j-0290000000-1fce7edfff591708ae6d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00ds-1690000000-5b0103d604d56a86b235	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-9400000000-8f00fe0bf0f5c6e9d433	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0910000000-3facda0cef7c55601388	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-1900000000-9d5250763d7a124a1758	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0007-9200000000-b102e549f397f02aeb4c	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1209.0 Log mg/kg [680:2200]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000007	Pesticides?Pesticides are synthetic chemicals designed to prevent, destroy, or control pests that threaten crops and agricultural productivity.	Agriculture & land management	Not Available
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000120	Wires and cables?Wires and cables are integral components in the transmission of electrical power and signals.	Electrical & Electronic Equipment	Not Available
CEDs000121	Printed circuit boards?Printed circuit boards (PCBs) are essential components in the manufacturing of electronic devices, serving as the backbone for electrical connections and circuit pathways.	Electrical & Electronic Equipment	Not Available
CEDs000125	Batteries?Batteries are devices that store and release electrical energy through electrochemical reactions.	Electrical & Electronic Equipment	Not Available
CEDs000130	Semiconductors?Semiconductors are materials that possess electrical conductivity between that of conductors and insulators, making them essential for various electronic applications, including transistors, diodes, and integrated circuits.	Electrical & Electronic Equipment	Not Available
CEDs000138	Lubricants?Lubricants are synthetic or petroleum-derived substances used to reduce friction between surfaces in machinery and equipment, enhancing operational efficiency and longevity.	Energy, oil & gas	Not Available
CEDs000147	Food packaging?Food packaging often utilizes synthetic chemicals, such as plastics and coatings, to enhance durability, moisture resistance, and shelf life.	Food, food processing & cookware	Not Available
CEDs000174	Lubricants?Lubricants are synthetic or petroleum-based substances used to reduce friction and wear between moving parts in machinery and equipment.	Industrial manufacturing & chemical processing	Not Available
CEDs000234	Medical devices?Medical devices often incorporate synthetic chemicals in their manufacturing processes, which can contribute to contamination in healthcare settings.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000451	Carpets and Rugs?Carpets and rugs are commonly manufactured using synthetic fibers such as nylon, polyester, and polypropylene, which can be derived from petrochemical sources.	Textiles, leather & furnishings	Not Available
CEDs000454	Synthetic textiles?Synthetic textiles are materials derived from man-made fibers, such as polyester, nylon, and acrylic, which are produced through chemical processes involving petrochemicals.	Textiles, leather & furnishings	Not Available
CEDs000490		Personal care & cosmetics	Not Available
CEDs000492	Cell phones?Cell phones contain a variety of synthetic chemicals and materials, including plastics, metals, and glass, which can contribute to environmental contamination.	Electrical & Electronic Equipment	Not Available
CEDs000493	Capacitors?Capacitors are electronic components that store and release electrical energy, often using dielectric materials that can include synthetic chemicals.	Electrical & Electronic Equipment	Not Available
CEDs000538	Thin Magnetic Films?Thin magnetic films are layers of magnetic material ranging from a few nanometers to several micrometers in thickness, commonly used in applications such as magnetic sensors, data storage devices, and electronic components.	Electrical & Electronic Equipment	PubChem
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000722	Leaf Turners?Leaf turners are mechanical devices used in the processing of plant materials to create pulp for paper and fiber products.	Paper, pulp & fiber products	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.27 Low confidence Statistical Significance 0.0173 Supporting Reference Compounds 98 E-value 134.601
Click to view 3D structure	Muscarinic acetylcholine receptor M1	Q8WMX0	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.27 Low confidence Statistical Significance 0.0034 Supporting Reference Compounds 18 E-value 26.5466
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.258 Low confidence Statistical Significance 0.0488 Supporting Reference Compounds 109 E-value 380.06
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.258 Low confidence Statistical Significance 0.1953 Supporting Reference Compounds 385 E-value 1520.16
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.258 Low confidence Statistical Significance 0.1889 Supporting Reference Compounds 373 E-value 1470.65
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.258 Low confidence Statistical Significance 0.1969 Supporting Reference Compounds 310 E-value 1532.7
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P08483	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.258 Low confidence Statistical Significance 0.0226 Supporting Reference Compounds 55 E-value 175.861
Click to view 3D structure	Prolyl endopeptidase	P27028	Elizabethkingia meningoseptica	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.235 Low confidence Statistical Significance 0.0147 Supporting Reference Compounds 1 E-value 114.361
Click to view 3D structure	Muscarinic acetylcholine receptor M3	Q8VH26	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.258 Low confidence Statistical Significance 0.0168 Supporting Reference Compounds 52 E-value 131.176
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.25 Low confidence Statistical Significance 0.4705 Supporting Reference Compounds 1103 E-value 3662.96
Click to view 3D structure	Nonstructural protein 5A	Q5L478	Hepatitis C Virus	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.253 Low confidence Statistical Significance 0.0051 Supporting Reference Compounds 11 E-value 39.5474
Click to view 3D structure	Angiotensin-converting enzyme	P12821	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.243 Low confidence Statistical Significance 0.0782 Supporting Reference Compounds 46 E-value 609.014
Click to view 3D structure	Angiotensin-converting enzyme	P12822	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.243 Low confidence Statistical Significance 0.0548 Supporting Reference Compounds 26 E-value 426.38
Click to view 3D structure	Angiotensin-converting enzyme	P47820	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.243 Low confidence Statistical Significance 0.0514 Supporting Reference Compounds 24 E-value 399.834
Click to view 3D structure	5-hydroxytryptamine receptor 4	Q62758	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.25 Low confidence Statistical Significance 0.0637 Supporting Reference Compounds 55 E-value 495.9
Click to view 3D structure	Neutrophil elastase	P08246	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.247 Low confidence Statistical Significance 0.0758 Supporting Reference Compounds 81 E-value 589.941
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08485	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.254 Low confidence Statistical Significance 0.0237 Supporting Reference Compounds 38 E-value 184.425
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.243 Low confidence Statistical Significance 0.2611 Supporting Reference Compounds 297 E-value 2032.8
Click to view 3D structure	Solute carrier family 12 member 5	Q63633	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.224 Low confidence Statistical Significance 0.0133 Supporting Reference Compounds 1 E-value 103.228
Click to view 3D structure	Prolyl endopeptidase	Q9XTA2	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.246 Low confidence Statistical Significance 0.0199 Supporting Reference Compounds 4 E-value 155.154
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.243 Low confidence Statistical Significance 0.2702 Supporting Reference Compounds 266 E-value 2103.25
Click to view 3D structure	5-hydroxytryptamine receptor 4	O70528	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.25 Low confidence Statistical Significance 0.1281 Supporting Reference Compounds 94 E-value 997.249
Click to view 3D structure	Probable periplasmic serine endoprotease DegP-like	P18584	Chlamydia trachomatis	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.222 Low confidence Statistical Significance 0.0172 Supporting Reference Compounds 1 E-value 133.589
Click to view 3D structure	Prolyl endopeptidase	P48147	Humans	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.246 Low confidence Statistical Significance 0.0402 Supporting Reference Compounds 37 E-value 313.265
Click to view 3D structure	Xaa-Pro dipeptidase	P12955	Humans	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.246 Low confidence Statistical Significance 0.0187 Supporting Reference Compounds 15 E-value 145.656