Metabolite 17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide)

Name
17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide)
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 528.569
Monoisotopic: 528.166532556
Chemical Formula
C24H32O11S
InChI Key
VRMSCBRLZUCJBX-QXYWQCSFSA-N
InChI
InChI=1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(35-36(30,31)32)10-11(13)2-4-15(14)16(24)6-7-17(24)33-23-20(27)18(25)19(26)21(34-23)22(28)29/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1
IUPAC Name
(2S,3S,4S,5R,6R)-6-{[(1S,3aS,3bR,9bS,11aS)-11a-methyl-7-(sulfooxy)-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@@]12CC[C@H](O[C@@H]3O[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(OS(O)(=O)=O)C=C3
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-08g0-9234530000-794a38cf6deeb6afbd52
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udr-0049030000-9f70786d2e0ba70b53b9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-1000090000-21f8f08b5234957def08
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9501310000-33823b411e96e9146abe
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0091120000-b07c659272911bb6baaf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0umi-0593320000-89f9639b763977c952f5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9200400000-205df2c80c5b5b1d8383
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-221.3274552
predicted
DarkChem Lite v0.1.0
[M-H]-221.73175
predicted
DeepCCS 1.0 (2019)
[M+H]+222.1917552
predicted
DarkChem Lite v0.1.0
[M+H]+223.62715
predicted
DeepCCS 1.0 (2019)
[M+Na]+221.8594552
predicted
DarkChem Lite v0.1.0
[M+Na]+229.67833
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0010358
KEGG Compound
C11289
ChemSpider
4445182
BindingDB
50420220
ChEBI
792
ChEMBL
CHEMBL2074585
ZINC
ZINC000004099050
Predicted Properties
PropertyValueSource
Water Solubility1.25 mg/mLALOGPS
logP0.25ALOGPS
logP0.16Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)-1.7Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area180.05 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity122.18 m3·mol-1Chemaxon
Polarizability53.26 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon