Molecule

Betaine; Hydrochloride

AlkaPlorer ID: AK030861

Synonym: Betaine hydrochloride, Lycine hydrochloride, Achyin, Acidin, Acidol, Acinorm, Acipepsol, Aciventral forte, Euacid, Muriat, Pepsacid, Pluchine

IUPAC Name: carboxymethyl(trimethyl)azanium

Structure

SMILES: C[N+](C)(C)CC(=O)O

InChI: InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1

InChIKey: KWIUHFFTVRNATP-UHFFFAOYSA-O

Reference

Glycinebetaine in oilseed rape and flax leaves: Detection by liquid chromatography/continuous flow secondary ion-massspectrometry

PubChem CID: 171379440

CAS: 107-43-7

LOTUS: LTS0164067

SuperNatural Ⅲ: SN0197222

NPASS: NPC59650

COCONUT: CNP0143060

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Conyza bonariensis	Conyza	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Rhodopila globiformis	Rhodopila	Acetobacteraceae	Rhodospirillales	Alphaproteobacteria	Pseudomonadota	None	Bacteria
Pentzia incana	Pentzia	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Trillium camschatcense	Trillium	Melanthiaceae	Liliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Althaea officinalis	Althaea	Malvaceae	Malvales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Teucrium oxylepis	Teucrium	Lamiaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Prangos pabularia	Prangos	Apiaceae	Apiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Isodon gesneroides	Isodon	Lamiaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Encephalartos altensteinii	Encephalartos	Zamiaceae	Cycadales	Cycadopsida	Streptophyta	Viridiplantae	Eukaryota
Emilia sonchifolia	Emilia	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Euphorbia marginata	Euphorbia	Euphorbiaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Selliguea feei	Selliguea	Polypodiaceae	Polypodiales	Polypodiopsida	Streptophyta	Viridiplantae	Eukaryota
Xenorhabdus bovienii	Xenorhabdus	Morganellaceae	Enterobacterales	Gammaproteobacteria	Pseudomonadota	None	Bacteria
Marrubium alysson	Marrubium	Lamiaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Sophora davidii	Sophora	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Gardenia collinsae	Gardenia	Rubiaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Penicillium olsonii	Penicillium	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota
Xerula melanotricha	Xerula	Physalacriaceae	Agaricales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota
Guanomyces polythrix	Guanomyces	None	Sordariales	Sordariomycetes	Ascomycota	Fungi	Eukaryota
Baphia nitida	Baphia	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Diaporthe amygdali	Diaporthe	Diaporthaceae	Diaporthales	Sordariomycetes	Ascomycota	Fungi	Eukaryota
Ircinia oros	Ircinia	Irciniidae	Dictyoceratida	Demospongiae	Porifera	Metazoa	Eukaryota
Myrmica sabuleti	Myrmica	Formicidae	Hymenoptera	Insecta	Arthropoda	Metazoa	Eukaryota
Achillea macrophylla	Achillea	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Mytilus edulis	Mytilus	Mytilidae	Mytilida	Bivalvia	Mollusca	Metazoa	Eukaryota
Alstroemeria revoluta	Alstroemeria	Alstroemeriaceae	Liliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Ligularia muliensis	Ligularia	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Nuphar lutea	Nuphar	Nymphaeaceae	Nymphaeales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Perilla frutescens	Perilla	Lamiaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Agave aurea	Agave	Asparagaceae	Asparagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Gymnosporia senegalensis	Gymnosporia	Celastraceae	Celastrales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Shuteria involucrata	Shuteria	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Astragalus tragacantha	Astragalus	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Virola sebifera	Virola	Myristicaceae	Magnoliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Ajuga spectabilis	Ajuga	Lamiaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Trifolium subterraneum	Trifolium	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Callistemon viminalis	Callistemon	Myrtaceae	Myrtales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Crinum erubescens	Crinum	Amaryllidaceae	Asparagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Claviceps purpurea	Claviceps	Clavicipitaceae	Hypocreales	Sordariomycetes	Ascomycota	Fungi	Eukaryota
Aspergillus oryzae	Aspergillus	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota
None	Augusta	Araneidae	Araneae	Arachnida	Arthropoda	Metazoa	Eukaryota

Properties Information

Molecule Weight: 118.15599999999998

TPSA？: 37.3

MolLogP？: -0.2228000000000001

Number of H-Donors: 1

Number of H-Acceptors: 1

RingCount: 0

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Severe acute respiratory syndrome coronavirus 2	Replicase polyprotein 1ab	Inhibition	14.47	%	10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Inhibition	-0.2	%	10.6019/CHEMBL4495565

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT000004	/C1=C2/N=C(/C()=C3\N=C(/C()=C4\N([Co])C()(C()()C4())C4()N=C1C()()C4())C()()C3())C()()C2().C[N+](C)(C)CC(=O)O>>/C1=C2/N=C(/C()=C3\N=C(/C()=C4\N([Co+]C)C()(C()()C4())C4()N=C1C()()C4())C()()C3())C()()C2()	R12787
AKRT000710	N[C@@H](Cc1c[nH]c[n+]1[Co-4]123N4C5=C(C)C6=[N+]1C(=CC1=[N+]2C(=C(C)C2=[N+]3[C@@](C)([C@H]4[C@H](CC(N)=O)[C@@]5(C)CCC(=O)NC[C@@H](C)O)[C@@](C)(CC(N)=O)[C@@H]2CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]1CCC(N)=O)C(C)(C)[C@@H]6CCC(N)=O)C()=O.C[N+](C)(C)CC(=O)O>>N[C@@H](Cc1c[nH]c[n+]1[Co-3]123(C)N4C5=C(C)C6=[N+]1C(=CC1=[N+]2C(=C(C)C2=[N+]3[C@@](C)([C@H]4[C@H](CC(N)=O)[C@@]5(C)CCC(=O)NC[C@@H](C)O)[C@@](C)(CC(N)=O)[C@@H]2CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]1CCC(N)=O)C(C)(C)[C@@H]6CCC(N)=O)C()=O	RXN-21056
AKRT002268	CC(=O)C[N+](C)(C)C>>C[N+](C)(C)CC(=O)O	MNXR176895
AKRT004289	CC(=O)OP(=O)(O)O.CN(C)C>>C[N+](C)(C)CC(=O)O	MNXR149825
AKRT010367	CN(C)CC(=O)O.CSCCC(N)C(=O)O>>C[N+](C)(C)CC(=O)O	enzymemap_27475
AKRT010368	CN(C)CC(=O)O.C[SAH]>>C[N+](C)(C)CC(=O)O	RXN-9680
AKRT010699	CNCC(=O)O.C[SAH].C[SAH]>>C[N+](C)(C)CC(=O)O	R10061
AKRT014268	C[N+](C)(C)CC(=O)O.NC(CCS)C(=O)O>>CSCCC(N)C(=O)O	enzymemap_27475
AKRT014269	C[N+](C)(C)CC(=O)O.N[C@@H](CCS)C(=O)O>>CN(C)CC(=O)O.CSCC[C@H](N)C(=O)O	None
AKRT014270	C[N+](C)(C)CC(=O)O.N[C@@H](CCS)C(=O)O>>CSCC[C@H](N)C(=O)O	2.1.1.5-RXN
AKRT014271	C[N+](C)(C)CC(=O)O>>C=O	RXN-22705
AKRT014272	C[N+](C)(C)CC(=O)O>>CN(C)C	58500
AKRT014273	C[N+](C)(C)CC(=O)O>>CN(C)CC(=O)O	RXN-22705
AKRT014274	C[N+](C)(C)CC(=O)O>>C[N+](C)(C)CC(O)O	RXN-17759
AKRT014275	C[N+](C)(C)CC(=O)O>>C[N+](C)(C)CC=O	enzymemap_6983
AKRT014276	C[N+](C)(C)CC(=O)O>>O=CC(=O)O	58500
AKRT014277	C[N+](C)(C)CC(=O)[CoA]>>C[N+](C)(C)CC(=O)O	RXN-22883
AKRT014283	C[N+](C)(C)CC(O)O>>C[N+](C)(C)CC(=O)O	RXN0-7231
AKRT014288	C[N+](C)(C)CC=O>>C[N+](C)(C)CC(=O)O	BADH-RXN
AKRT014321	C[N+](C)(C)CCO>>C[N+](C)(C)CC(=O)O	RXN-13178
AKRT014416	C[N+](C)(C)C[C@H](O)P(=O)(O)O>>C[N+](C)(C)CC(=O)O	RXN-21276
AKRT014453	C[NH+](C)CC(=O)O.C[SAH]>>C[N+](C)(C)CC(=O)O	enzymemap_26039
AKRT014586	C[SAH].C[SAH].C[SAH].NCC(=O)O>>C[N+](C)(C)CC(=O)O	RXN-13406