Metabolite Malaoxon

Name
Malaoxon
Description
Not Available
Structure
Synonyms
Not Available
UNII
2439JYF84Q
CAS number
Not Available
Weight
Average: 314.292
Monoisotopic: 314.058910164
Chemical Formula
C10H19O7PS
InChI Key
WSORODGWGUUOBO-UHFFFAOYSA-N
InChI
InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3
IUPAC Name
1,4-diethyl 2-[(dimethoxyphosphoryl)sulfanyl]butanedioate
SMILES
CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-4490000000-3be32b99d94a0568dba5
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-004i-1900000000-f245f9049a6ed189a87f
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-002b-9800000000-bc654e513565551ef2f0
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0002-9200000000-5f8da96f7a4bd6c28f2d
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0002-9100000000-92717e126efe9cd1dbe9
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0002-9100000000-3fa546574076e3dc68f3
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-006t-9100000000-bbf30244ec610d5312e7
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-00dj-9000000000-4d8154797f79dfbdfd82
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0fk9-9000000000-713f99c243580257491a
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0udi-9000000000-407ae6fac33cef57b3ca
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-e2954ea563a086d26b28
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0903000000-7366990bbcb1d479e146
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-77225e765ea0625aa348
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0910000000-eb5495af9415f3759403
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001l-0900000000-cd474fcb3d1448a9d8c2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-08fu-6900000000-c2a8aff176fb6aa4eadd
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-179.4657681
predicted
DarkChem Lite v0.1.0
[M-H]-162.99992
predicted
DeepCCS 1.0 (2019)
[M+H]+180.6679681
predicted
DarkChem Lite v0.1.0
[M+H]+165.35793
predicted
DeepCCS 1.0 (2019)
[M+Na]+180.0761681
predicted
DarkChem Lite v0.1.0
[M+Na]+171.45108
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060627
KEGG Compound
C07498
ChemSpider
14674
ChEBI
141477
ChEMBL
CHEMBL1331476
Wikipedia
Malaoxon
Predicted Properties
PropertyValueSource
Water Solubility8.14 mg/mLALOGPS
logP0.79ALOGPS
logP0.97Chemaxon
logS-1.6ALOGPS
pKa (Strongest Basic)-6.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area88.13 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity70.19 m3·mol-1Chemaxon
Polarizability29.58 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon