Metabolite Uroterpenol-O-glucuronide

Name
Uroterpenol-O-glucuronide
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 346.3728
Monoisotopic: 346.162767808
Chemical Formula
C16H26O8
InChI Key
QLUXQCRCCGIUTP-LVSORJHWSA-N
InChI
InChI=1S/C16H26O8/c1-8-3-5-9(6-4-8)16(2,22)7-23-15-12(19)10(17)11(18)13(24-15)14(20)21/h3,9-13,15,17-19,22H,4-7H2,1-2H3,(H,20,21)/t9?,10-,11-,12+,13-,15+,16?/m0/s1
IUPAC Name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-hydroxy-2-(4-methylcyclohex-3-en-1-yl)propoxy]oxane-2-carboxylic acid
SMILES
CC1=CCC(CC1)C(C)(O)CO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uds-0905000000-e144b2be18e9b5f5d484
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0009000000-3f59deca2aaa922753a0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udj-4924000000-bb54b1aad18ee82a4a7e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052b-1964000000-9574d212aee6ce77756e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0h0c-9510000000-b939743c38501b676834
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-07pi-5950000000-bf4a6fecfb9e136c6b7a
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-177.86049
predicted
DeepCCS 1.0 (2019)
[M+H]+180.25606
predicted
DeepCCS 1.0 (2019)
[M+Na]+186.50244
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility15.3 mg/mLALOGPS
logP-0.4ALOGPS
logP-0.32Chemaxon
logS-1.4ALOGPS
pKa (Strongest Acidic)3.53Chemaxon
pKa (Strongest Basic)-3.2Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area136.68 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity82.29 m3·mol-1Chemaxon
Polarizability35.79 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon