Metabolite M3 (Bioallethrin)

Name

M3 (Bioallethrin)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 332.396
Monoisotopic: 332.162373873

Chemical Formula

C₁₉H₂₄O₅

InChI Key

DYUYWDNSNSVWBS-MEXCTAFYSA-N

InChI

InChI=1S/C19H24O5/c1-6-7-12-11(3)15(9-14(12)20)24-18(23)16-13(19(16,4)5)8-10(2)17(21)22/h6,8,13,15-16H,1,7,9H2,2-5H3,(H,21,22)/b10-8-/t13-,15+,16+/m1/s1

IUPAC Name

3-[(1R,3R)-2,2-dimethyl-3-({[(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl]oxy}carbonyl)cyclopropyl]-2-methylprop-2-enoic acid

SMILES

[H][C@@]1(\C=C(\C)C(O)=O)[C@@]([H])(C(=O)O[C@@]2([H])CC(=O)C(CC=C)=C2C)C1(C)C

Reactions

Bioallethrin

M1 (Bioallethrin)
- M1 (Bioallethrin)
  
  M2 (Bioallethrin)
  - M2 (Bioallethrin)
    
    M3 (Bioallethrin)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052k-3894000000-44b3f5b64b2ed8c825d7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0900000000-b73f32d63fa6929c770c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0kai-1901000000-717862aaafd02805bd63
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052r-1931000000-4fc654b0f873dee53b47
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ke9-4921000000-87b59ea0f4ea99faac63
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6u-8920000000-b44a7f96316bfa4c76e1

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	181.6044	predicted	DeepCCS 1.0 (2019)
[M+H]+	183.6665	predicted	DeepCCS 1.0 (2019)
[M+Na]+	189.57922	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.038 mg/mL	ALOGPS
logP	2.93	ALOGPS
logP	3.25	Chemaxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.17	Chemaxon
pKa (Strongest Basic)	-5.9	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	80.67 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	90.43 m³·mol^-1	Chemaxon
Polarizability	35.94 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 M3 (Bioallethrin)

Structure for M3 (Bioallethrin)

Collision Cross Sections (CCS)