Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04597"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
experimental
This compound belongs to the pyranodioxins. These are polycyclic compounds containing a pyranodioxin moiety, which consists of a pyran ring fused to a dioxin ring.
Pyranodioxins
Organic Compounds
Heterocyclic Compounds
Pyranodioxins
1,3-Dioxanes
Oxanes
Secondary Alcohols
Hemiacetals
1,2-Diols
Carboxylic Acids
Acetals
Polyamines
Enolates
meta-dioxane
oxane
1,2-diol
polyol
secondary alcohol
hemiacetal
enolate
polyamine
ether
acetal
carboxylic acid derivative
carboxylic acid
alcohol
logP
-2.1
ALOGPS
logS
0.28
ALOGPS
Water Solubility
4.76e+02 g/l
ALOGPS
logP
-1.5
ChemAxon
IUPAC Name
(2S,4aR,6R,7S,8R,8aS)-6,7,8-trihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-2-carboxylic acid
ChemAxon
Traditional IUPAC Name
(2S,4aR,6R,7S,8R,8aS)-6,7,8-trihydroxy-2-methyl-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
ChemAxon
Molecular Weight
250.2027
ChemAxon
Monoisotopic Weight
250.068867424
ChemAxon
SMILES
C[C@@]1(OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O1)C(O)=O
ChemAxon
Molecular Formula
C9H14O8
ChemAxon
InChI
InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5+,6-,7-,9+/m1/s1
ChemAxon
InChIKey
InChIKey=QVVFNJUJKXWFAU-BDIBXJNUSA-N
ChemAxon
Polar Surface Area (PSA)
125.68
ChemAxon
Refractivity
49.45
ChemAxon
Polarizability
22.23
ChemAxon
Rotatable Bond Count
1
ChemAxon
H Bond Acceptor Count
8
ChemAxon
H Bond Donor Count
4
ChemAxon
pKa (strongest acidic)
2.86
ChemAxon
pKa (strongest basic)
-3.7
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
4369553
PubChem Substance
46506431
PDB
46M
BE0003288
Xanthan lyase
Bacillus sp. (strain GL1)
unknown
Xanthan lyase
Involved in catalytic activity
xly
None
4.74
99314.0
Bacillus sp. (strain GL1)
GenBank Gene Database
AB037178
UniProtKB
Q9AQS0
UniProt Accession
XANLY_BACGL
>Xanthan lyase
MLSGILIAALLMTLWGGWQPDIAHASDEFDALRIKWATLLTGGPALDPADSDIAARTDKL
AQDANDYWEDMDLSSSRTYIWYALRGNGTSDNVNAVYERLRTMALAATTVGSSLYGNADL
KEDILDALDWLYVNSYNSTRSRSAYNWWHWQLGIPMSLNDIAVLLYDDISAARMATYMDT
IDYFTPSIGLTGANRAWQAIVVGVRAVIVKDAVKLAAARNGLSGTGIFPYATGGDGFYAD
GSFVQHTTFAYTGGYGSSVLETTANLMYLLSGSTWSVSDPNQSNVWQWIYEAYRPLLYKG
AMMDMVRGREISRSYAQDHAVGHGIVASIVRLAQFAPAPHAAAFKQIAKRVIQEDTFSSF
YGDVSTDTIRLAKAIVDDPSIAPAAAPNLYKQYAAMDRAVLQRPGFALGLALYSTRISSY
ESINSENGRGWYTGAGATYLYNQDLAQYSEDYWPTVDAYRIPGTTVASGTPIASGTGTSS
WTGGVSLAGQYGASGMDLSYGAYNLSARKSWFMFDDEIVALGSGISSTAGIPIETVVDNR
KLNGAGDNAWTANGAALSTGLGVAQTLTGVNWVHLAGNTADGSDIGYYFPGGATLQTKRE
ARTGTWKQINNRPATPSTAVTRNYETMWIDHGTNPSGASYGYVLLPNKTSAQVGAYAADP
AIEIVVNTSGVQSVKEKTLGLVGANFWTDTTQTADLITSNKKASVMTREIADERLEASVS
DPTQANNGTIAIELARSAEGYSADPGITVTQLAPTIKFTVNVNGAKGKSFHASFQLGEDT
SGPVDPGEPELPSVIVDNADSAGVTRTGTWKTASTQTDRYGANYLHDDNAGKGTKSVTFT
PNLPIAGSYEVYLMWPAHFNREDAVQVDVGHASGTTRTAVDQRSGGGVWHSIGTYEFLAG
SGGSVTIRNDALGSPDGYVVADAVKFVAVG
>2793 bp
ATGCTGTCGGGCATCCTGATCGCTGCGCTGCTGATGACGCTGTGGGGAGGCTGGCAGCCG
GACATTGCGCACGCATCGGATGAATTCGACGCGCTTCGAATCAAGTGGGCGACGCTGCTG
ACCGGAGGCCCGGCGCTGGATCCGGCGGATTCGGATATCGCAGCGCGGACGGACAAGCTT
GCCCAAGATGCGAACGACTATTGGGAAGACATGGACTTGTCCTCTTCGCGCACGTACATC
TGGTACGCGCTCCGCGGCAACGGCACTTCGGACAATGTAAACGCGGTTTACGAGCGTCTG
CGGACGATGGCTTTGGCGGCGACGACCGTCGGCTCCAGCCTTTACGGCAACGCGGACCTC
AAGGAAGACATTCTGGATGCGCTCGACTGGCTGTACGTCAACAGCTACAACAGCACGCGA
AGCCGCTCCGCGTACAACTGGTGGCATTGGCAGCTTGGCATCCCGATGAGCCTGAACGAC
ATCGCGGTGCTGCTGTACGACGATATAAGCGCAGCGCGGATGGCGACCTATATGGACACC
ATCGATTATTTTACGCCTTCGATCGGACTCACGGGCGCGAACCGGGCGTGGCAGGCGATC
GTCGTCGGCGTGCGCGCGGTCATCGTCAAGGACGCGGTCAAGCTGGCCGCGGCGCGCAAC
GGCTTGTCCGGCACAGGCATATTCCCGTACGCGACGGGCGGCGATGGCTTCTATGCGGAC
GGCTCCTTCGTCCAGCATACCACTTTCGCCTATACCGGCGGATACGGCAGCTCCGTGCTG
GAAACGACGGCCAACCTGATGTACTTGCTGTCGGGCTCTACCTGGTCGGTATCCGATCCG
AACCAGAGCAACGTTTGGCAGTGGATCTACGAAGCCTATCGGCCGCTGCTGTACAAGGGC
GCGATGATGGACATGGTGCGCGGACGGGAGATTTCCCGCAGCTACGCGCAGGATCATGCG
GTCGGGCACGGCATCGTCGCGAGCATCGTGCGGCTTGCCCAGTTCGCGCCGGCGCCGCAT
GCAGCCGCCTTCAAACAGATTGCGAAGCGCGTGATTCAGGAAGATACGTTCAGCAGCTTC
TACGGCGACGTATCGACCGACACGATCCGCCTTGCCAAGGCGATCGTTGACGATCCGTCC
ATAGCGCCCGCCGCGGCGCCGAATCTTTACAAGCAGTACGCTGCGATGGACCGGGCCGTC
CTGCAGCGGCCCGGTTTCGCTCTGGGACTCGCCTTGTATTCGACGCGGATCAGCAGCTAC
GAATCGATCAATAGCGAGAACGGGCGGGGCTGGTATACGGGAGCGGGCGCGACCTATCTG
TACAATCAGGACCTTGCGCAATACAGCGAGGACTATTGGCCGACCGTGGATGCCTACCGG
ATCCCGGGGACGACGGTCGCCTCTGGGACGCCGATCGCGAGCGGGACCGGCACGTCGAGC
TGGACGGGCGGCGTATCGCTTGCGGGACAGTACGGCGCCAGCGGCATGGATCTCTCCTAC
GGCGCTTACAATCTGAGCGCGCGCAAATCCTGGTTCATGTTCGACGACGAGATCGTCGCG
CTCGGATCAGGCATATCCAGCACGGCAGGCATCCCGATCGAGACCGTCGTCGACAATCGC
AAGCTGAACGGGGCCGGCGACAATGCCTGGACGGCGAACGGAGCGGCGCTGTCCACCGGT
CTGGGCGTCGCGCAGACGCTGACCGGCGTCAATTGGGTGCACCTGGCGGGCAATACCGCC
GACGGCTCGGACATCGGCTACTACTTTCCTGGAGGCGCGACGCTGCAGACGAAGCGGGAA
GCGCGCACGGGTACCTGGAAGCAGATCAACAATCGCCCGGCCACGCCCTCTACCGCCGTC
ACGCGCAACTACGAGACGATGTGGATCGACCACGGCACGAATCCTTCGGGTGCGTCGTAC
GGGTATGTGCTGCTGCCGAACAAGACGAGCGCGCAGGTCGGCGCCTACGCCGCCGATCCC
GCGATCGAGATCGTCGTCAATACGAGCGGCGTACAGTCGGTCAAGGAAAAAACGCTCGGA
CTGGTCGGCGCGAACTTCTGGACGGATACGACGCAGACGGCCGATCTGATCACGTCGAAC
AAAAAGGCGTCGGTGATGACCCGCGAGATCGCGGACGAGCGCCTCGAGGCGTCGGTGTCC
GATCCGACGCAAGCGAACAACGGCACCATCGCGATCGAACTGGCGCGCTCGGCCGAGGGC
TACAGCGCGGATCCGGGCATTACGGTCACGCAGCTCGCTCCGACGATCAAATTCACCGTT
AACGTGAACGGCGCGAAGGGCAAATCGTTTCACGCGTCGTTCCAGCTGGGCGAAGATACG
AGCGGACCGGTCGATCCGGGAGAGCCCGAACTGCCGTCCGTCATCGTGGACAATGCCGAT
TCGGCGGGTGTGACCAGGACGGGGACGTGGAAAACTGCCAGCACGCAGACGGACCGTTAC
GGCGCGAATTATTTGCATGACGACAACGCCGGCAAAGGAACGAAAAGCGTGACTTTTACG
CCGAATCTGCCGATCGCCGGCTCATATGAGGTGTATCTGATGTGGCCGGCCCATTTTAAT
CGGGAGGATGCGGTGCAGGTCGATGTCGGCCATGCATCGGGGACGACGCGCACGGCGGTC
GATCAGCGTTCGGGCGGCGGGGTCTGGCATTCGATCGGGACATACGAATTTTTGGCCGGA
TCGGGCGGCAGCGTCACGATCCGCAACGACGCGCTCGGGTCTCCCGACGGTTACGTCGTC
GCCGACGCGGTCAAGTTCGTGGCCGTCGGCTAG
PF02278
Lyase_8
PF08124
Lyase_8_N
component
extracellular region
function
catalytic activity
function
lyase activity
function
carbon-oxygen lyase activity
function
carbon-oxygen lyase activity, acting on polysaccharides
"
|
| rdfs:label |
"[4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE]"
|
| rdf:type |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object