Metabolite (S)-MHD glucuronide metabolite

Name
(S)-MHD glucuronide metabolite
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 430.413
Monoisotopic: 430.137615676
Chemical Formula
C21H22N2O8
InChI Key
CMBFCYCIYDPVRG-WIGGRIIVSA-N
InChI
InChI=1S/C21H22N2O8/c22-21(29)23-12-7-3-1-5-10(12)9-14(11-6-2-4-8-13(11)23)30-20-17(26)15(24)16(25)18(31-20)19(27)28/h1-8,14-18,20,24-26H,9H2,(H2,22,29)(H,27,28)/t14-,15-,16-,17+,18-,20?/m1/s1
IUPAC Name
(2R,3R,4R,5S)-6-{[(9R)-2-carbamoyl-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
NC(=O)N1C2=CC=CC=C2C[C@@H](OC2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)C2=C1C=CC=C2
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0bti-0090200000-f5a475dfd4f0d67b1bd0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004u-5493600000-d9f63994d03ac356d707
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dv-0791200000-b6cb7768df235c86dc78
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9102000000-101ab0e1b640e0e1f79e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000f-0974000000-5ec4e9f1d8e44cfec836
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0btc-2397000000-1e3ec3c09b15ae83ecd2
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-185.59975
predicted
DeepCCS 1.0 (2019)
[M+H]+187.54343
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.89032
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.37 mg/mLALOGPS
logP-0.18ALOGPS
logP0.28Chemaxon
logS-2.3ALOGPS
pKa (Strongest Acidic)3.28Chemaxon
pKa (Strongest Basic)-3.6Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area162.78 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity104.57 m3·mol-1Chemaxon
Polarizability42.01 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon