Metabolite Glucuronide Conjugate (Trolamine)

Name
Glucuronide Conjugate (Trolamine)
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 325.314
Monoisotopic: 325.137281325
Chemical Formula
C12H23NO9
InChI Key
XMHWUJVMQDIKGI-SDQGTYQYSA-N
InChI
InChI=1S/C12H23NO9/c14-4-1-13(2-5-15)3-6-21-12-9(18)7(16)8(17)10(22-12)11(19)20/h7-10,12,14-18H,1-6H2,(H,19,20)/t7-,8-,9+,10-,12?/m0/s1
IUPAC Name
(2S,3S,4S,5R)-6-{2-[bis(2-hydroxyethyl)amino]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
OCCN(CCO)CCOC1O[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/MSsplash10-056r-0319000000-986a1840e58cbea875cd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0230-1193000000-71f8c7b5e9111856c09f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a7i-0968000000-464faf132d1e8a014ff7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bvu-1491000000-beb2fa0c2d59d3373d43
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-2930000000-0ce9f047283cb5daae01
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-002o-9340000000-961bef33ab19b2734d0e
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-174.63786
predicted
DeepCCS 1.0 (2019)
[M+H]+177.89792
predicted
DeepCCS 1.0 (2019)
[M+Na]+186.43285
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility204.0 mg/mLALOGPS
logP-2.2ALOGPS
logP-6.1Chemaxon
logS-0.2ALOGPS
pKa (Strongest Acidic)3.17Chemaxon
pKa (Strongest Basic)8.35Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area160.15 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity71.15 m3·mol-1Chemaxon
Polarizability31.75 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon