Metabolite 16-alpha,17-beta-estriol 17-beta-D-glucuronide

Name
16-alpha,17-beta-estriol 17-beta-D-glucuronide
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 464.5055
Monoisotopic: 464.204632622
Chemical Formula
C24H32O9
InChI Key
CZGFLAQOJPXVRV-JRSYHJKYSA-N
InChI
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1
IUPAC Name
(2S,3S,4S,5R,6S)-6-{[(1R,2R,3aS,3bR,9bS,11aS)-2,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
[H][C@@]12C[C@@H](O)[C@H](O[C@@]3([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00ba-3191300000-1a7ebe103f938a7ea4b5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0030900000-f25178971d50bb8acdf1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0000900000-ef0a15c51930f080b982
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01tj-1954800000-44b5322797d77ff80207
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01b9-0493600000-684b903449e2c3a13d10
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0lz9-4967200000-301cc18f52f90a32d4d8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kb-0913100000-7d6c34f35c089ea8446b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-220.6828189
predicted
DarkChem Lite v0.1.0
[M-H]-205.55537
predicted
DeepCCS 1.0 (2019)
[M+H]+221.3636189
predicted
DarkChem Lite v0.1.0
[M+H]+207.48529
predicted
DeepCCS 1.0 (2019)
[M+Na]+219.5953189
predicted
DarkChem Lite v0.1.0
[M+Na]+213.57767
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0010354
ChemSpider
28476727
BindingDB
50420219
ChEMBL
CHEMBL2075011
ZINC
ZINC000040165255
Predicted Properties
PropertyValueSource
Water Solubility1.07 mg/mLALOGPS
logP1.01ALOGPS
logP1.22Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)3.55Chemaxon
pKa (Strongest Basic)-3.2Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area156.91 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity113.55 m3·mol-1Chemaxon
Polarizability48.89 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon