Metabolite M9 (Bioallethrin)

Name
M9 (Bioallethrin)
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 366.41
Monoisotopic: 366.167853177
Chemical Formula
C19H26O7
InChI Key
AMLIVZHVCXQCMG-PDUNJTBLSA-N
InChI
InChI=1S/C19H26O7/c1-9(17(23)24)5-13-16(19(13,3)4)18(25)26-15-7-14(22)12(10(15)2)6-11(21)8-20/h5,11,13,15-16,20-21H,6-8H2,1-4H3,(H,23,24)/b9-5-/t11?,13-,15+,16+/m1/s1
IUPAC Name
3-[(1R,3R)-3-({[(1S)-3-(2,3-dihydroxypropyl)-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(CC(O)CO)=C2C)C1(C)C
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03e9-1194000000-f9c9b5800a19c0126955
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udj-0902000000-6396673c63a556c05603
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03xr-2694000000-28bcd861c4973b6a0c24
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0932000000-f702c3f8980d02357496
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aov-9487000000-83c44d6b5afa94b97ecb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-7931000000-e57a67f012580cd5c571
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-188.51549
predicted
DeepCCS 1.0 (2019)
[M+H]+190.4109
predicted
DeepCCS 1.0 (2019)
[M+Na]+196.18904
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.251 mg/mLALOGPS
logP0.85ALOGPS
logP1.04Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)4.17Chemaxon
pKa (Strongest Basic)-2.9Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area121.13 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity93.67 m3·mol-1Chemaxon
Polarizability38.46 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon