Showing Compound Hypotaurine (FDB022342)

Record Information

Version

1.0

Creation date

2011-09-21 00:12:29 UTC

Update date

2015-10-09 22:29:41 UTC

Primary ID

FDB022342

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Hypotaurine

Description

Hypotaurine belongs to the class of organic compounds known as sulfinic acids. Sulfinic acids are compounds containing a sulfinic acid functional group, with the general structure RS(=O)OH (R = organyl, not H). Hypotaurine is a very strong basic compound (based on its pKa). Hypotaurine exists in all living species, ranging from bacteria to humans.

CAS Number

300-84-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-Amino-ethanesulfinate	HMDB
2-amino-Ethanesulfinate	hmdb
2-Amino-ethanesulfinic acid	HMDB
2-amino-Ethanesulfinic acid	hmdb
2-Aminoethanesulfinate	Generator
2-aminoethanesulfinate	hmdb
2-Aminoethanesulfinic acid	ChEBI
2-aminoethanesulfinic acid	hmdb
2-Aminoethanesulphinate	Generator
2-Aminoethanesulphinic acid	Generator

Showing 1 to 10 of 15 entries

Predicted Properties

Property	Value	Source
Water Solubility	38.8 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-2.7	ChemAxon
logS	-0.45	ALOGPS
pKa (Strongest Acidic)	1.68	ChemAxon
pKa (Strongest Basic)	9.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	23.16 m³·mol⁻¹	ChemAxon
Polarizability	10.16 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

C2H7NO2S

IUPAC name

2-aminoethane-1-sulfinic acid

InChI Identifier

InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)

InChI Key

VVIUBCNYACGLLV-UHFFFAOYSA-N

Isomeric SMILES

NCCS(O)=O

Average Molecular Weight

109.147

Monoisotopic Molecular Weight

109.019749163

Classification

Description

Belongs to the class of organic compounds known as sulfinic acids. Sulfinic acids are compounds containing a sulfinic acid functional group, with the general structure RS(=O)OH (R = organyl, not H).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Sulfinic acids and derivatives

Sub Class

Sulfinic acids

Direct Parent

Sulfinic acids

Alternative Parents

Substituents

Sulfinic acid
Alkanesulfinic acid
Alkanesulfinic acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organonitrogen compound
Primary aliphatic amine
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

aminosulfinic acid (CHEBI:16668 )

Ontology

Disposition

Source:

Endogenous

Biological location:

Organ and components:

Prostate

Cell and elements:

Cell:

Fibroblast

Subcellular:

Cytoplasm

Biofluid and excreta:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Hypotaurine, 3 TMS, GC-MS Spectrum	splash10-0udr-0900000000-6d1ec3a7649c0e7a704b	Spectrum
GC-MS	Hypotaurine, non-derivatized, GC-MS Spectrum	splash10-0f79-0900000000-468e3da761e4d86223b1	Spectrum
GC-MS	Hypotaurine, 3 TMS, GC-MS Spectrum	splash10-0fki-5900000000-0569fb6d8502d22d2b7e	Spectrum
GC-MS	Hypotaurine, 3 TMS, GC-MS Spectrum	splash10-0f79-0900000000-457c0f4ff1563d09a208	Spectrum
GC-MS	Hypotaurine, non-derivatized, GC-MS Spectrum	splash10-0f79-0900000000-31e0a7f3a4c3fd20ce3c	Spectrum
GC-MS	Hypotaurine, non-derivatized, GC-MS Spectrum	splash10-0udr-0900000000-6d1ec3a7649c0e7a704b	Spectrum
GC-MS	Hypotaurine, non-derivatized, GC-MS Spectrum	splash10-0f79-0900000000-468e3da761e4d86223b1	Spectrum
GC-MS	Hypotaurine, non-derivatized, GC-MS Spectrum	splash10-0fki-5900000000-0569fb6d8502d22d2b7e	Spectrum
GC-MS	Hypotaurine, non-derivatized, GC-MS Spectrum	splash10-0f79-0900000000-457c0f4ff1563d09a208	Spectrum
Predicted GC-MS	Hypotaurine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000x-9000000000-ebfa02ce7482006f53d1	Spectrum
Predicted GC-MS	Hypotaurine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	splash10-0a4i-2900000000-123846d2dc8e7cf97137	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	splash10-03di-9000000000-6b0caea8d77740b01ec0	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	splash10-03di-9000000000-a5ce3fbe0fd14222c3c8	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	splash10-03di-9000000000-32fdc560d98f6fd6be25	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative	splash10-03di-9000000000-5d74861c832bbb4f97fc	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative	splash10-03di-9300000000-85302e310b341400f079	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0a4i-2900000000-123846d2dc8e7cf97137	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-03di-9000000000-6b0caea8d77740b01ec0	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-03di-9000000000-a5ce3fbe0fd14222c3c8	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-03di-9000000000-32fdc560d98f6fd6be25	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-03di-9000000000-5d74861c832bbb4f97fc	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-03di-9300000000-85302e310b341400f079	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - , negative	splash10-03di-9200000000-dcffc1a76d64346e7107	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-01ox-9800000000-f121cbb956b42fc5e20e	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-014i-9300000000-eec8c8d22a33d4e8da3b	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-014i-9200000000-f461253126e9b74c7d80	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-03di-0940100000-886905799c16b4d25a5f	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-0006-9000000000-a34ee572b02492eaefef	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-0006-9000000000-ff53f17dcba5f9b8c507	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-0a4i-0900000000-a3ccc18b5af8fddfdffa	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-004i-0920000000-9c1032a24816a6221477	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-0006-9000000000-6354cd263d6d293f1d61	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-0a4i-0900000000-45a36787ef1f00274735	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-004i-0900000000-318c8a0e0325b2e98a06	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	splash10-03di-6900000000-26d55a4c69512ce8ae79	2012-08-31	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Spectrum

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

16668

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB00965

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

35230

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

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Food	Content Range	Average	Reference

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Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

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Pathways

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

Showing Compound Hypotaurine (FDB022342)

Structure for FDB022342 (Hypotaurine)