(9alpha,11alpha,13E,15S)-9,11,15-Trihydroxy-6-oxoprost-13-en-1-oic-3,3,4,4-d4 acid
Completing data — refresh the page later to see the latest
Basic information
- CAS
82414-64-0- Standard SMILES
[2H]C([2H])(CC(=O)O)C([2H])([2H])CC(=O)C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O- InChIKey
KFGOFTHODYBSGM-GKZGVFJGSA-N- Molecular formula
- C20H34O6
- Average molar mass
- 374.5 g/mol
- Monoisotopic mass
- 374.26064578
Names & identifiers
- Preferred name
- (9alpha,11alpha,13E,15S)-9,11,15-Trihydroxy-6-oxoprost-13-en-1-oic-3,3,4,4-d4 acid
- IUPAC
- 3,3,4,4-tetradeuterio-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoic acid
- English name
- 6-KETO PROSTAGLANDIN F1ALPHA-D4
- Molecular formula
- C20H34O6
- Molecular weight
- 370.49
Names & synonyms
82414-64-0DTXSID901144797RefChem:1050750DTXCID501576388(9alpha,11alpha,13E,15S)-9,11,15-Trihydroxy-6-oxoprost-13-en-1-oic-3,3,4,4-d4 acid6-Keto prostaglandin F1alpha-D43,3,4,4-tetradeuterio-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoic acid6keto-PGF1alpha-d46-keto PGF1alpha-d4D4-6-keto-PGF1alpha6-keto Prostaglandin F1|A-d4SCHEMBL29361706
Show more names
6-keto Prostaglandin F1α-d4KFGOFTHODYBSGM-GKZGVFJGSA-N6-KETO-PROSTAGLANDIN F1ALPHA-3,3,4,4-D46-keto Prostaglandin F1α-d4, CAS 82414-64-06-OXO-9ALPHA,11ALPHA,15S-TRIHYDROXY-PROST-13E-EN-1-OIC-3,3,4,4-D4 ACID
LMFA03010037HY-113358SPD020319CS-01291509S,11R,15S-trihydroxy-6-oxo-13E-prostenoic acid (3,3,4,4-d4)(13E,15S)-9alpha,11alpha,15-Trihydroxy-6-oxo(3,3,4,4-~2~H_4_)prost-13-en-1-oic acid(9I+/-,11I+/-,13E,15S)-9,11,15-Trihydroxy-6-oxoprost-13-en-1-oic-3,3,4,4-d4 acid6k-Prostaglandin F1alpha-d4; 6k-PGF1alpha-d4; 6keto-Prostaglandin F1alpha-d4
Properties
Computed structural propertiesFilling in
- XLogP
- 1.4
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 13
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 461
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Eicosanoids [FA03] -> Prostaglandins [FA0301]
Collision Cross Section194.7 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Calculation: Single Field; Dataset: Oxylipins]
Physicochemical properties
- solubility
- 100 mg/ml · DMF: >100 mg/ml (from 6-keto PGF1a); DMSO: >50 mg/ml (from 6-keto PGF1a); Ethanol: >16 mg/ml (from 6-keto PGF1a); PBS pH 7.2: >3.3 mg/ml (from 6-keto PGF1a
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Danger
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
Chemistry & industry
Applications
Description6-keto Prostaglandin F1α-d4 (6-keto PGF1α-d4) contains four deuterium atoms at the 3, 3'', 4, and 4'' positions. It is intended for use as an internal standard for the quantification of 6-keto PGF1α by GC- or LC-MS. 6-keto PGF1α is the inactive, non-enzymatic hydrolysis product of PGI2. 6-keto PGF1α serves as a useful marker of PGI2 biosynthesis in vivo. When [3H]-PGI2 is injected into healthy human males, 6.6% of the radioactivity is recovered from urine as [3H]-6-keto PGF1α.
Uses6-keto Prostaglandin F1α-d4 is the deuterium labeled 6-keto Prostaglandin F1α[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…