Metabolite M8 (Bioallethrin)

Name
M8 (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
IAFNJARPCFMKCC-PDUNJTBLSA-N
InChI
InChI=1S/C19H24O6/c1-9(17(21)22)5-13-16(19(13,3)4)18(23)25-15-7-14(20)12(10(15)2)6-11-8-24-11/h5,11,13,15-16H,6-8H2,1-4H3,(H,21,22)/b9-5-/t11?,13-,15+,16+/m1/s1
IUPAC Name
3-[(1R,3R)-2,2-dimethyl-3-({[(1S)-2-methyl-3-[(oxiran-2-yl)methyl]-4-oxocyclopent-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(CC3CO3)=C2C)C1(C)C
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dj-3395000000-52428670c1f561fb9bc4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ufs-0901000000-a09c80ad12b0203a1a2d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0910000000-355f2a8bc326b6d1da0a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-06r2-5952000000-2d84a83f5c312cc31e8c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4m-9752000000-c4dff59f96310e42c267
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9834000000-5eec83c672d1f62e2b27
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-187.85243
predicted
DeepCCS 1.0 (2019)
[M+H]+189.74783
predicted
DeepCCS 1.0 (2019)
[M+Na]+195.60703
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0727 mg/mLALOGPS
logP2.49ALOGPS
logP2.2Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)4.17Chemaxon
pKa (Strongest Basic)-4.2Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area93.2 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity90.16 m3·mol-1Chemaxon
Polarizability36.72 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon