Metabolite 6-Keto-PGF1-alpha

Name

6-Keto-PGF1-alpha

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

8URB805JJJ

CAS number

Not Available

Weight

Average: 370.4804
Monoisotopic: 370.23553882

Chemical Formula

C₂₀H₃₄O₆

InChI Key

KFGOFTHODYBSGM-ZUNNJUQCSA-N

InChI

InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1

IUPAC Name

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoic acid

SMILES

CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(O)=O

Reactions

Epoprostenol

6-Keto-PGF1-alpha

Spectra

Spectrum	Spectrum Type	Splash Key
GC-MS Spectrum - GC-MS (1 MEOX; 4 TMS)	GC-MS	splash10-0fj0-4920000000-106328b50f1f2f297ec4
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0fbc-7889000000-c51e44d63bd792b1ec6d
GC-MS Spectrum - GC-MS	GC-MS	splash10-0fj0-4920000000-106328b50f1f2f297ec4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0009000000-0ddf5dd5c7d8e9473e36
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0019000000-e7bb62828855c5280fb7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0195000000-5e59d259b8d5031fea8c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052r-4395000000-4eb0f6b70c7ff55f1499
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-6791000000-68d51789672444374c00
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052f-9510000000-56d578a9bd79f99c75ca

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	219.6359455	predicted	DarkChem Lite v0.1.0
[M-H]-	222.4394455	predicted	DarkChem Lite v0.1.0
[M-H]-	203.63164	predicted	DeepCCS 1.0 (2019)
[M+H]+	220.7315455	predicted	DarkChem Lite v0.1.0
[M+H]+	222.2324455	predicted	DarkChem Lite v0.1.0
[M+H]+	206.02853	predicted	DeepCCS 1.0 (2019)
[M+Na]+	220.1879455	predicted	DarkChem Lite v0.1.0
[M+Na]+	222.2064455	predicted	DarkChem Lite v0.1.0
[M+Na]+	211.94106	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0002886
KEGG Compound: C05961
ChemSpider: 4444411
BindingDB: 82211
ChEBI: 28158
ChEMBL: CHEMBL2074840
ZINC: ZINC000004096986

Predicted Properties

Property	Value	Source
Water Solubility	0.459 mg/mL	ALOGPS
logP	1.75	ALOGPS
logP	1.79	Chemaxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	4.14	Chemaxon
pKa (Strongest Basic)	-1.6	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	115.06 Å²	Chemaxon
Rotatable Bond Count	13	Chemaxon
Refractivity	100 m³·mol^-1	Chemaxon
Polarizability	42.48 Å³	Chemaxon
Number of Rings	1	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 6-Keto-PGF1-alpha

Structure for 6-Keto-PGF1-alpha

Collision Cross Sections (CCS)