Metabolite 2-hydroxy-desipramine glucuronide

Name
2-hydroxy-desipramine glucuronide
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 458.5042
Monoisotopic: 458.205301324
Chemical Formula
C24H30N2O7
InChI Key
XJHAOJJEVSPMBA-QMDPOKHVSA-N
InChI
InChI=1S/C24H30N2O7/c1-25-11-4-12-26-17-6-3-2-5-14(17)7-8-15-13-16(9-10-18(15)26)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h2-3,5-6,9-10,13,19-22,24-25,27-29H,4,7-8,11-12H2,1H3,(H,30,31)/t19-,20-,21+,22-,24+/m0/s1
IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[3-(methylamino)propyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-6-yl}oxy)oxane-2-carboxylic acid
SMILES
CNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=CC=C12
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-9105200000-d2db567f92dbadc1b20b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-05di-3000900000-73f95c7fadbbf4956534
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4r-0035900000-09d822bfc3392fe5426a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-4032900000-6413a018b4bf29ad34f2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-8879600000-f6807151d2776bafaead
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00r6-6269500000-fd6fddd452be01bb8fd6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-2096100000-0b9e756463e303c97483
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4r-0035900000-09d822bfc3392fe5426a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-05di-3000900000-73f95c7fadbbf4956534
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-4032900000-6413a018b4bf29ad34f2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-8879600000-f6807151d2776bafaead
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00r6-6269500000-fd6fddd452be01bb8fd6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-2096100000-0b9e756463e303c97483
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-230.652299
predicted
DarkChem Lite v0.1.0
[M-H]-230.652299
predicted
DarkChem Lite v0.1.0
[M-H]-198.3046
predicted
DeepCCS 1.0 (2019)
[M-H]-198.3046
predicted
DeepCCS 1.0 (2019)
[M+H]+231.381199
predicted
DarkChem Lite v0.1.0
[M+H]+231.381199
predicted
DarkChem Lite v0.1.0
[M+H]+200.48024
predicted
DeepCCS 1.0 (2019)
[M+H]+200.48024
predicted
DeepCCS 1.0 (2019)
[M+Na]+231.168699
predicted
DarkChem Lite v0.1.0
[M+Na]+231.168699
predicted
DarkChem Lite v0.1.0
[M+Na]+206.23505
predicted
DeepCCS 1.0 (2019)
[M+Na]+206.23505
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060716
ChemSpider
30778581
ZINC
ZINC000077293633
Predicted Properties
PropertyValueSource
Water Solubility1.76 mg/mLALOGPS
logP0.58ALOGPS
logP-0.83Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)3Chemaxon
pKa (Strongest Basic)10.02Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area131.72 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity119.3 m3·mol-1Chemaxon
Polarizability48.99 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon