Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02304"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| rdfs:label |
"Prostaglandin B2"
|
| owl:sameAs | |
| drugbank:description |
"
13367-85-6
experimental
This compound belongs to the prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.
Prostaglandins and related compounds
Organic Compounds
Lipids
Eicosanoids
Prostaglandins and related compounds
Keto Fatty Acids
Carbocyclic Fatty Acids
Fatty Alcohols
Unsaturated Fatty Acids
Secondary Alcohols
Ketones
Enolates
Carboxylic Acids
Polyamines
fatty alcohol
ketone
secondary alcohol
polyamine
carboxylic acid derivative
enolate
carboxylic acid
alcohol
carbonyl group
logP
4.07
ALOGPS
logS
-4
ALOGPS
Water Solubility
2.99e-02 g/l
ALOGPS
logP
4.18
ChemAxon
IUPAC Name
(5E)-7-{2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopent-1-en-1-yl}hept-5-enoic acid
ChemAxon
Traditional IUPAC Name
prostaglandin B2
ChemAxon
Molecular Weight
334.4498
ChemAxon
Monoisotopic Weight
334.214409448
ChemAxon
SMILES
CCCCC[C@H](O)\C=C\C1=C(C\C=C\CCCC(O)=O)C(=O)CC1
ChemAxon
Molecular Formula
C20H30O4
ChemAxon
InChI
InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4+,14-12+/t17-/m0/s1
ChemAxon
InChIKey
InChIKey=PRFXRIUZNKLRHM-OSJNIVAESA-N
ChemAxon
Polar Surface Area (PSA)
74.6
ChemAxon
Refractivity
98.61
ChemAxon
Polarizability
39.54
ChemAxon
Rotatable Bond Count
12
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
4.25
ChemAxon
pKa (strongest basic)
-1.6
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
ChEBI
28099
PubChem Compound
6441243
PubChem Substance
46507640
KEGG Compound
C05954
ChemSpider
4785
PDB
E2P
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object