Metabolite 6,15-Diketo-13,14-dihydro-PGF1-alpha

Name

6,15-Diketo-13,14-dihydro-PGF1-alpha

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 368.4645
Monoisotopic: 368.219888756

Chemical Formula

C₂₀H₃₂O₆

InChI Key

VKPWUQVGTPVEMU-QVPQFPIISA-N

InChI

InChI=1S/C20H32O6/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/h10-11,16-19,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t16-,17-,18-,19+/m1/s1

IUPAC Name

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

SMILES

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

Reactions

Epoprostenol

6,15-Diketo-13,14-dihydro-PGF1-alpha

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0g4r-3976000000-5bc2fe04581b9244d5b1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0029000000-ad77248c7464f9cad0f5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0gbj-0098000000-46c5ee961213a38598b1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4j-0193000000-d52258ba919ef27b70dd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05o0-7595000000-16b83bdad4c0810bf844
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a6v-9681000000-1bf96520a870b52517e4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05mo-9300000000-8b89900eac8bfd8dff58

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	221.0576617	predicted	DarkChem Lite v0.1.0
[M-H]-	200.13457	predicted	DeepCCS 1.0 (2019)
[M+H]+	221.8188617	predicted	DarkChem Lite v0.1.0
[M+H]+	202.53131	predicted	DeepCCS 1.0 (2019)
[M+Na]+	221.7473617	predicted	DarkChem Lite v0.1.0
[M+Na]+	208.43297	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0001979
ChemSpider: 4446160
ChEBI: 72595

Predicted Properties

Property	Value	Source
Water Solubility	0.165 mg/mL	ALOGPS
logP	2.04	ALOGPS
logP	2.21	Chemaxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	4.14	Chemaxon
pKa (Strongest Basic)	-2.9	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	111.9 Å²	Chemaxon
Rotatable Bond Count	13	Chemaxon
Refractivity	99.1 m³·mol^-1	Chemaxon
Polarizability	41.41 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 6,15-Diketo-13,14-dihydro-PGF1-alpha

Structure for 6,15-Diketo-13,14-dihydro-PGF1-alpha

Collision Cross Sections (CCS)