Metabolite Propofol glucuronide

Name
Propofol glucuronide
Description
Not Available
Structure
Synonyms
Not Available
UNII
79NPJ6GX2W
CAS number
Not Available
Weight
Average: 354.3948
Monoisotopic: 354.167853186
Chemical Formula
C18H26O7
InChI Key
JZSJIASBMOIIKI-RUKPJNHUSA-N
InChI
InChI=1S/C18H26O7/c1-8(2)10-6-5-7-11(9(3)4)15(10)24-18-14(21)12(19)13(20)16(25-18)17(22)23/h5-9,12-14,16,18-21H,1-4H3,(H,22,23)/t12-,13-,14+,16-,18+/m0/s1
IUPAC Name
(2S,3S,4S,5R,6S)-6-[2,6-bis(propan-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
CC(C)C1=CC=CC(C(C)C)=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0550-9375000000-e63355ad96270573f30e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-efc91e0e2559287c74a7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0902000000-696954726710827a1d62
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052r-0904000000-5a05522356b892bc327f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0v00-4595000000-f6708ee31d03ebd15167
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kr-1971000000-1ed4d5e7d8b3bb086461
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-08i9-2920000000-ba97210c1a2675089454
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-197.0152378
predicted
DarkChem Lite v0.1.0
[M-H]-180.20366
predicted
DeepCCS 1.0 (2019)
[M+H]+197.3612378
predicted
DarkChem Lite v0.1.0
[M+H]+182.59923
predicted
DeepCCS 1.0 (2019)
[M+Na]+197.1270378
predicted
DarkChem Lite v0.1.0
[M+Na]+189.26894
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060933
ChemSpider
26324521
ChEBI
168560
ZINC
ZINC000077312651
Predicted Properties
PropertyValueSource
Water Solubility2.31 mg/mLALOGPS
logP1.66ALOGPS
logP2.21Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)3.8Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area116.45 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity88.43 m3·mol-1Chemaxon
Polarizability36.73 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon