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Betaine Aldehyde

AlkaPlorer ID: AK321342

Synonym: None

IUPAC Name: trimethyl(2-oxoethyl)azanium

Structure

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

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InChI: InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1

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InChIKey: SXKNCCSPZDCRFD-UHFFFAOYSA-N

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Properties Information

Molecule Weight: 102.15699999999998

TPSA？: 17.07

MolLogP？: -0.1085

Number of H-Donors: 0

Number of H-Acceptors: 1

RingCount: 0

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Desulfovibrio alaskensis Choline trimethylamine-lyase IC50 26000.0 nM 10.1039/d0md00218f
Homo sapiens Cytochrome P450 1A2 AC50 nan None None
Homo sapiens Cytochrome P450 2C19 AC50 nan None None
Homo sapiens Cytochrome P450 2C9 AC50 nan None None
Homo sapiens Cytochrome P450 2D6 AC50 nan None None
Homo sapiens Cytochrome P450 3A4 AC50 nan None None
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 4466.8 nM None
Homo sapiens Thyroid stimulating hormone receptor Potency 12.6 nM None
Rattus norvegicus Muscarinic acetylcholine receptor M1 Potency 25118.9 nM None
Trypanosoma brucei 6-phospho-1-fructokinase Potency 37933.0 nM None
None Unchecked IC50 212000.0 nM 10.1021/acsmedchemlett.0c00005
None Unchecked IC50 465000.0 nM 10.1021/acsmedchemlett.0c00005
None Unchecked IC50 1000000.0 nM 10.1021/acsmedchemlett.0c00005
None Unchecked IC50 1273000.0 nM 10.1021/acsmedchemlett.0c00005
None Unchecked IC50 2488000.0 nM 10.1021/acsmedchemlett.0c00005

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT014275 C[N+](C)(C)CC(=O)O>>C[N+](C)(C)CC=O enzymemap_6983
AKRT014284 C[N+](C)(C)CC(O)O>>C[N+](C)(C)CC=O RXN-6268
AKRT014288 C[N+](C)(C)CC=O>>C[N+](C)(C)CC(=O)O BADH-RXN
AKRT014289 C[N+](C)(C)CC=O>>C[N+](C)(C)CCO RXN-12582
AKRT014323 C[N+](C)(C)CCO>>C[N+](C)(C)CC=O RXN-6021
AKRT014350 C[N+](C)(C)CCOP(=O)(O)O>>C[N+](C)(C)CC=O enzymemap_11095