Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02293"
| Predicate | Value (sorted: none) |
|---|---|
| ns1:description |
"
experimental
This compound belongs to the acyclic diterpenes. These are diterpenes (compounds made of four consecutive isoprene units) that do not contain a cycle.
Acyclic Diterpenes
Organic Compounds
Lipids
Prenol Lipids
Diterpenes
Organophosphate Esters
Organic Phosphoric Acids
Secondary Alcohols
Polyamines
Ethers
phosphoric acid ester
organic phosphate
secondary alcohol
ether
polyamine
alcohol
logP
7.77
ALOGPS
logS
-6.5
ALOGPS
Water Solubility
2.79e-04 g/l
ALOGPS
logP
13.87
ChemAxon
IUPAC Name
(3S,7R,11S)-1-[(2R)-3-{[(R)-((2S)-3-(hydrogen phosphonatooxy)-2-hydroxypropyl phosphonato)]oxy}-2-{[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy]-3,7,11,15-tetramethylhexadecane
ChemAxon
Traditional IUPAC Name
(3S,7R,11S)-1-[(2R)-3-{[(R)-((2S)-3-(hydrogen phosphonatooxy)-2-hydroxypropyl phosphonato)]oxy}-2-{[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy]-3,7,11,15-tetramethylhexadecane
ChemAxon
Molecular Weight
885.1795
ChemAxon
Monoisotopic Weight
884.627136874
ChemAxon
SMILES
CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCOC[C@H](CO[P@]([O-])(=O)OC[C@@H](O)CO[P@](O)([O-])=O)OCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C
ChemAxon
Molecular Formula
C46H94O11P2
ChemAxon
InChI
InChI=1S/C46H96O11P2/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-31-53-35-46(36-57-59(51,52)56-34-45(47)33-55-58(48,49)50)54-32-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h37-47H,11-36H2,1-10H3,(H,51,52)(H2,48,49,50)/p-2/t39-,40+,41+,42-,43-,44+,45-,46+/m0/s1
ChemAxon
InChIKey
InChIKey=TZXJQSKPTCRGCA-UBSVREFJSA-L
ChemAxon
Polar Surface Area (PSA)
166.87
ChemAxon
Refractivity
240.82
ChemAxon
Polarizability
106.6
ChemAxon
Rotatable Bond Count
42
ChemAxon
H Bond Acceptor Count
8
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
1.35
ChemAxon
pKa (strongest basic)
-3.4
ChemAxon
Physiological Charge
-3
ChemAxon
Number of Rings
0
ChemAxon
Bioavailability
0
ChemAxon
PubChem Compound
46936336
PubChem Substance
46506621
ChemSpider
21239469
PDB
L3P
"
|
| rdfs:label |
"2,3-Di-O-Phytanly-3-Sn-Glycero-1-Phosphoryl-3'-Sn-Glycerol-1'-Phosphate"
|
| owl:sameAs | |
| 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