Metabolite M6 (Bioallethrin)

Name

M6 (Bioallethrin)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 348.395
Monoisotopic: 348.157288493

Chemical Formula

C₁₉H₂₄O₆

InChI Key

BSZPBJSSZYZINU-IRHRTDMLSA-N

InChI

InChI=1S/C19H24O6/c1-6-12(20)15-10(3)14(8-13(15)21)25-18(24)16-11(19(16,4)5)7-9(2)17(22)23/h6-7,11-12,14,16,20H,1,8H2,2-5H3,(H,22,23)/b9-7-/t11-,12?,14+,16+/m1/s1

IUPAC Name

3-[(1R,3R)-3-({[(1S)-3-(1-hydroxyprop-2-en-1-yl)-2-methyl-4-oxocyclopent-2-en-1-yl]oxy}carbonyl)-2,2-dimethylcyclopropyl]-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(C(O)C=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	splash10-0002-4695000000-4c031f16d313f4b47981
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0901000000-18ce039a8fc80a77e4d5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0k92-3910000000-6f5e794ccfa764333873
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f72-2984000000-7ca71893fec729600cf6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00mt-9750000000-2e406b6a45262d4e2059
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4m-9531000000-deb4ff27a95bcf6b7a00

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	187.11467	predicted	DeepCCS 1.0 (2019)
[M+H]+	189.01009	predicted	DeepCCS 1.0 (2019)
[M+Na]+	194.78844	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.157 mg/mL	ALOGPS
logP	1.61	ALOGPS
logP	2.17	Chemaxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	4.17	Chemaxon
pKa (Strongest Basic)	-3.2	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	100.9 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	91.79 m³·mol^-1	Chemaxon
Polarizability	36.51 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 M6 (Bioallethrin)

Structure for M6 (Bioallethrin)

Collision Cross Sections (CCS)