Metabolite M7 (Bioallethrin)

Name

M7 (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

CXOCGURBNOEYJL-XATVYQNKSA-N

InChI

InChI=1S/C19H24O6/c1-5-6-12-11(3)15(8-14(12)21)25-18(24)16-13(19(16,4)9-20)7-10(2)17(22)23/h5,7,13,15-16,20H,1,6,8-9H2,2-4H3,(H,22,23)/b10-7-/t13-,15+,16+,19?/m1/s1

IUPAC Name

3-[(1R,3R)-2-(hydroxymethyl)-2-methyl-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)CO

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	splash10-053b-0559000000-af41e53cca619c87fcb9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0920000000-cd87e60a414bf46b97b9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00ea-0942000000-e959d30b1d12dfe2f33a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4s-0932000000-7421b40e0e812cab0bcb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-007d-1931000000-912b3f835f110b9f6d2f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002o-6940000000-dd53e714c9822c72eb44

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	180.89568	predicted	DeepCCS 1.0 (2019)
[M+H]+	182.88225	predicted	DeepCCS 1.0 (2019)
[M+Na]+	188.79478	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.194 mg/mL	ALOGPS
logP	1.81	ALOGPS
logP	1.97	Chemaxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	4.06	Chemaxon
pKa (Strongest Basic)	-2.8	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	8	Chemaxon
Refractivity	92.2 m³·mol^-1	Chemaxon
Polarizability	36.76 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 M7 (Bioallethrin)

Structure for M7 (Bioallethrin)

Collision Cross Sections (CCS)