Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04401"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"[Formylmethyl]Trimethyl-Ammonium, N,N,N-Trimethylammonium Acetaldehyde"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the polyamines. These are compounds containing more than one amine group.
Polyamines
Organic Compounds
Organonitrogen Compounds
Amines
Polyamines
Enolates
Aldehydes
aldehyde
logP
-2.7
ALOGPS
logS
-2.2
ALOGPS
Water Solubility
9.32e-01 g/l
ALOGPS
logP
-4.7
ChemAxon
IUPAC Name
trimethyl(2-oxoethyl)azanium
ChemAxon
Traditional IUPAC Name
betaine aldehyde
ChemAxon
Molecular Weight
102.1549
ChemAxon
Monoisotopic Weight
102.091889011
ChemAxon
SMILES
C[N+](C)(C)CC=O
ChemAxon
Molecular Formula
C5H12NO
ChemAxon
InChI
InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1
ChemAxon
InChIKey
InChIKey=SXKNCCSPZDCRFD-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
17.07
ChemAxon
Refractivity
41.06
ChemAxon
Polarizability
11.64
ChemAxon
Rotatable Bond Count
2
ChemAxon
H Bond Acceptor Count
1
ChemAxon
H Bond Donor Count
0
ChemAxon
pKa (strongest basic)
-8.2
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
0
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
ChEBI
15710
PubChem Compound
249
PubChem Substance
46508227
KEGG Compound
C00576
PDB
BTL
BE0001582
Gamma-aminobutyraldehyde dehydrogenase
Escherichia coli (strain K12)
# Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284
# Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423
unknown
Gamma-aminobutyraldehyde dehydrogenase
Energy production and conversion
Catalyzes the oxidation of 1-pyrroline, which is spontaneously formed from 4-aminobutanal, leading to 4- aminobutanoate (GABA). Can also oxidize n-alkyl medium-chain aldehydes, but with a lower catalytic efficiency
prr
None
5.89
50830.0
Escherichia coli (strain K12)
GenBank Gene Database
U00096
GenBank Protein Database
1787715
UniProtKB
P77674
UniProt Accession
ABDH_ECOLI
1-pyrroline dehydrogenase
4-aminobutanal dehydrogenase
ABALDH
EC 1.5.1.35
>Gamma-aminobutyraldehyde dehydrogenase
MQHKLLINGELVSGEGEKQPVYNPATGDVLLEIAEASAEQVDAAVRAADAAFAEWGQTTP
KVRAECLLKLADVIEENGQVFAELESRNCGKPLHSAFNDEIPAIVDVFRFFAGAARCLNG
LAAGEYLEGHTSMIRRDPLGVVASIAPWNYPLMMAAWKLAPALAAGNCVVLKPSEITPLT
ALKLAELAKDIFPAGVINILFGRGKTVGDPLTGHPKVRMVSLTGSIATGEHIISHTASSI
KRTHMELGGKAPVIVFDDADIEAVVEGVRTFGYYNAGQDCTAACRIYAQKGIYDTLVEKL
GAAVATLKSGAPDDESTELGPLSSLAHLERVGKAVEEAKATGHIKVITGGEKRKGNGYYY
APTLLAGALQDDAIVQKEVFGPVVSVTPFDNEEQVVNWANDSQYGLASSVWTKDVGRAHR
VSARLQYGCTWVNTHFMLVSEMPHGGQKLSGYGKDMSLYGLEDYTVVRHVMVKH
>1425 bp
ATGCAACATAAGTTACTGATTAACGGAGAACTGGTTAGCGGCGAAGGGGAAAAACAGCCT
GTCTATAATCCGGCAACGGGGGACGTTTTACTGGAAATTGCCGAGGCATCCGCAGAGCAG
GTCGATGCTGCTGTGCGCGCGGCAGATGCAGCATTTGCCGAATGGGGGCAAACCACGCCG
AAAGTGCGTGCGGAATGTCTGCTGAAACTGGCTGATGTTATCGAAGAAAATGGTCAGGTT
TTTGCCGAACTGGAGTCCCGTAATTGTGGCAAACCGCTGCATAGTGCGTTCAATGATGAA
ATCCCGGCGATTGTCGATGTTTTTCGCTTTTTCGCGGGTGCGGCGCGCTGTCTGAATGGT
CTGGCGGCAGGTGAATATCTTGAAGGTCATACTTCGATGATCCGTCGCGATCCGTTGGGG
GTCGTGGCTTCTATCGCACCGTGGAATTATCCGCTGATGATGGCCGCGTGGAAACTTGCT
CCGGCGCTGGCGGCAGGGAACTGCGTAGTGCTTAAACCATCAGAAATTACCCCGCTGACC
GCGTTGAAGTTGGCAGAGCTGGCGAAAGATATCTTCCCGGCAGGCGTGATTAACATACTG
TTTGGCAGAGGCAAAACGGTGGGTGATCCGCTGACCGGTCATCCCAAAGTGCGGATGGTG
TCGCTGACGGGCTCTATCGCCACCGGCGAGCACATCATCAGCCATACCGCGTCGTCCATT
AAGCGTACTCATATGGAACTTGGTGGCAAAGCGCCAGTGATTGTTTTTGATGATGCGGAT
ATTGAAGCAGTGGTCGAAGGTGTACGTACATTTGGCTATTACAATGCTGGACAGGATTGT
ACTGCGGCTTGTCGGATCTACGCGCAAAAAGGCATTTACGATACGCTGGTGGAAAAACTG
GGTGCTGCGGTGGCAACGTTAAAATCTGGTGCGCCAGATGACGAGTCTACGGAGCTTGGA
CCTTTAAGCTCGCTGGCGCATCTCGAACGCGTCGGCAAGGCAGTAGAAGAGGCGAAAGCG
ACAGGGCACATCAAAGTGATCACTGGCGGTGAAAAGCGCAAGGGTAATGGCTATTACTAT
GCGCCGACGCTGCTGGCTGGCGCATTACAGGACGATGCCATCGTGCAAAAAGAGGTATTT
GGTCCAGTAGTGAGTGTTACGCCCTTCGACAACGAAGAACAGGTGGTGAACTGGGCGAAT
GACAGCCAGTACGGACTTGCATCTTCGGTATGGACGAAAGATGTGGGCAGGGCGCATCGC
GTCAGCGCACGGCTGCAATATGGTTGTACCTGGGTCAATACCCATTTCATGCTGGTAAGT
GAAATGCCGCACGGTGGGCAGAAACTTTCTGGTTACGGCAAGGATATGTCACTTTATGGG
CTGGAGGATTACACCGTCGTCCGCCACGTCATGGTTAAACATTAA
PF00171
Aldedh
function
catalytic activity
function
oxidoreductase activity
process
physiological process
process
metabolism
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object