Metabolite 25-Hydroxyvitamin D2 25-(beta-glucuronide)

Name
25-Hydroxyvitamin D2 25-(beta-glucuronide)
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 588.7719
Monoisotopic: 588.36621864
Chemical Formula
C34H52O8
InChI Key
MWEHQOJAQKGFMP-IZMSGZPRSA-N
InChI
InChI=1S/C34H52O8/c1-19-10-14-24(35)18-23(19)13-12-22-8-7-17-34(6)25(15-16-26(22)34)20(2)9-11-21(3)33(4,5)42-32-29(38)27(36)28(37)30(41-32)31(39)40/h9,11-13,20-21,24-30,32,35-38H,1,7-8,10,14-18H2,2-6H3,(H,39,40)/b11-9+,22-12+,23-13-/t20-,21+,24+,25-,26+,27+,28+,29-,30+,32?,34-/m1/s1
IUPAC Name
(2S,3S,4S,5R)-6-{[(3S,4E,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
C[C@H](\C=C\[C@H](C)C(C)(C)OC1O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0kmi-7227190000-96b4d6a232fa62fc4f81
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fms-0558290000-6635e692ac70cdbe31c2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0100090000-e7f1e2d0c3f67f3b8486
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00n0-1600390000-c6adc5ed475a6ede1e36
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-002k-3923140000-c08097f7664c1c823d1c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0914440000-2f1c409b345d963f65d9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-02t9-9802670000-9f08eaf413e7bf15cf86
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-266.3606879
predicted
DarkChem Lite v0.1.0
[M-H]-233.41847
predicted
DeepCCS 1.0 (2019)
[M+H]+268.3349879
predicted
DarkChem Lite v0.1.0
[M+H]+235.31389
predicted
DeepCCS 1.0 (2019)
[M+Na]+267.2411879
predicted
DarkChem Lite v0.1.0
[M+Na]+241.45642
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0010360
ChemSpider
7826200
ChEBI
166753
Predicted Properties
PropertyValueSource
Water Solubility0.0107 mg/mLALOGPS
logP4.55ALOGPS
logP4.21Chemaxon
logS-4.7ALOGPS
pKa (Strongest Acidic)3.71Chemaxon
pKa (Strongest Basic)-1.3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area136.68 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity162.93 m3·mol-1Chemaxon
Polarizability66.6 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon