Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07420"
| Predicate | Value (sorted: none) |
|---|---|
| ns1:description |
"
experimental
This compound belongs to the diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
Diarylethers
Organic Compounds
Organooxygen Compounds
Ethers
Diarylethers
Phenol Ethers
Sulfonic Acids
Organic Sulfites
Sulfonyls
Organic Phosphonic Acids
Polyamines
phenol ether
benzene
sulfonic acid
sulfonic acid derivative
sulfonyl
phosphonic acid derivative
organic sulfite
phosphonic acid
polyamine
logP
0.94
ALOGPS
logS
-2.9
ALOGPS
Water Solubility
5.35e-01 g/l
ALOGPS
logP
2.27
ChemAxon
IUPAC Name
(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
ChemAxon
Traditional IUPAC Name
(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
ChemAxon
Molecular Weight
386.357
ChemAxon
Monoisotopic Weight
386.058910164
ChemAxon
SMILES
[H][C@@](CCCC1=CC=CC(OC2=CC=CC=C2)=C1)(P(O)(O)=O)S(O)(=O)=O
ChemAxon
Molecular Formula
C16H19O7PS
ChemAxon
InChI
InChI=1S/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)/t16-/m1/s1
ChemAxon
InChIKey
InChIKey=RCGCZPXSRLLKCK-MRXNPFEDSA-N
ChemAxon
Polar Surface Area (PSA)
121.13
ChemAxon
Refractivity
92.11
ChemAxon
Polarizability
35.9
ChemAxon
Rotatable Bond Count
8
ChemAxon
H Bond Acceptor Count
6
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
-1.1
ChemAxon
pKa (strongest basic)
-8.7
ChemAxon
Physiological Charge
-2
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
24748047
PubChem Substance
99443891
PDB
B65
BE0003866
Dehydrosqualene synthase
Staphylococcus aureus
# Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235
unknown
Dehydrosqualene synthase
Lipid transport and metabolism
Catalyzes the head-to-head condensation of two molecules of farnesyl diphosphate (FPP) into the colorless C(30) carotenoid dehydrosqualene (4,4'-diapophytoene). This is the initial step in the biosynthesis of staphyloxanthin, an orange carotenoid present in most staphylococci strains
crtM
None
6.05
34312.8
Staphylococcus aureus
GeneCards
crtM
GenBank Gene Database
AM920687
GenBank Protein Database
161788394
UniProtKB
A9JQL9
UniProt Accession
CRTM_STAAU
4,4'-diapophytoene synthase
DAP synthase
Diapophytoene synthase
>Dehydrosqualene synthase
MTMMDMNFKYCHKIMKKHSKSFSYAFDLLPEDQRKAVWAIYAVCRKIDDSIDVYGDIQFL
NQIKEDIQSIEKYPYEYHHFQSDRRIMMALQHVAQHKNIAFQSFYNLIDTVYKDQHFTMF
ETDAELFGYCYGVAGTVGEVLTPILSDHETHQTYDVARRLGESLQLINILRDVGEDFENE
RIYFSKQRLKQYEVDIAEVYQNGVNNHYIDLWEYYAAIAEKDFRDVMDQIKVFSIEAQPI
IELAARIYIEILDEVRQANYTLHERVFVEKRKKAKLFHEINSKYHRI
PF00494
SQS_PSY
function
transferase activity
function
catalytic activity
process
metabolism
process
biosynthesis
process
physiological process
"
|
| rdfs:label |
"(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid"
|
| rdf:type |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object