Metabolite Latanoprost acid

Name

Latanoprost acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

EJ85341990

CAS number

Not Available

Weight

Average: 390.52
Monoisotopic: 390.240624195

Chemical Formula

C₂₃H₃₄O₅

InChI Key

HNPFPERDNWXAGS-NFVOFSAMSA-N

InChI

InChI=1S/C23H34O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,18-22,24-26H,2,7,10-16H2,(H,27,28)/b6-1-/t18-,19+,20+,21-,22+/m0/s1

IUPAC Name

(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid

SMILES

[H]\C(CCCC(O)=O)=C(/[H])C[C@@]1([H])[C@@]([H])(O)C[C@@]([H])(O)[C@]1([H])CC[C@@]([H])(O)CCC1=CC=CC=C1

Reactions

Latanoprost

Latanoprost acid
- Latanoprost acid
  
  1, 2 Dinor Latanoprost Acid and 1,2,3,4 Tetranor Latanoprost Acid

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0009000000-90e611f48893156a5f1b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0009000000-d9d9871b6c8652cd56d6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0aor-3279000000-8397de1c1f8f56fff6ec
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0kki-0039000000-a33d3dc2518d15578c6b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9775000000-db5e589b2c5de62127f0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004l-4921000000-ebfbcaf082684523d6c5

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	217.8586226	predicted	DarkChem Lite v0.1.0
[M-H]-	190.01915	predicted	DeepCCS 1.0 (2019)
[M+H]+	220.6932226	predicted	DarkChem Lite v0.1.0
[M+H]+	191.84401	predicted	DeepCCS 1.0 (2019)
[M+Na]+	217.9119226	predicted	DarkChem Lite v0.1.0
[M+Na]+	197.56548	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 4945778
ChEBI: 63925
ChEMBL: CHEMBL1050
ZINC: ZINC000013589951
PDBe Ligand: 7WT

Predicted Properties

Property	Value	Source
Water Solubility	0.0385 mg/mL	ALOGPS
logP	4.05	ALOGPS
logP	3.06	Chemaxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.31	Chemaxon
pKa (Strongest Basic)	-2.7	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	97.99 Å²	Chemaxon
Rotatable Bond Count	12	Chemaxon
Refractivity	110.4 m³·mol^-1	Chemaxon
Polarizability	45.02 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Latanoprost acid

Structure for Latanoprost acid

Collision Cross Sections (CCS)