Metabolite Estriol 3-sulfate 16-glucuronide

Name
Estriol 3-sulfate 16-glucuronide
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 544.569
Monoisotopic: 544.161447178
Chemical Formula
C24H32O12S
InChI Key
ATNWFRGUDKUYOG-SUPAOECSSA-N
InChI
InChI=1S/C24H32O12S/c1-24-7-6-13-12-5-3-11(36-37(31,32)33)8-10(12)2-4-14(13)15(24)9-16(21(24)28)34-23-19(27)17(25)18(26)20(35-23)22(29)30/h3,5,8,13-21,23,25-28H,2,4,6-7,9H2,1H3,(H,29,30)(H,31,32,33)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23?,24+/m1/s1
IUPAC Name
(2S,3S,4S,5R)-6-{[(1R,2R,3aS,3bR,9bS,11aS)-1-hydroxy-11a-methyl-7-(sulfooxy)-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
[H][C@@]12C[C@@H](OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H](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-MSsplash10-0570-6249350000-317fea4e7b62a27fcd79
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0003090000-49c60a3bbe8e72ae5eee
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-1000090000-bb683227977ee3517afe
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052b-9201430000-88e5e3de21897b1a1f28
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0091010000-47ed285427b9133ac20d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052b-9300610000-f985bb05372371fc4e76
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00rb-0392220000-217182f79f1f14853cba
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-255.5827502
predicted
DarkChem Lite v0.1.0
[M-H]-219.68025
predicted
DeepCCS 1.0 (2019)
[M+H]+258.7215502
predicted
DarkChem Lite v0.1.0
[M+H]+221.57567
predicted
DeepCCS 1.0 (2019)
[M+Na]+256.3579502
predicted
DarkChem Lite v0.1.0
[M+Na]+227.35359
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0010356
ChemSpider
133283
ChEBI
88727
Wikipedia
Estriol_sulfate_glucuronide
Predicted Properties
PropertyValueSource
Water Solubility1.83 mg/mLALOGPS
logP0.01ALOGPS
logP-0.92Chemaxon
logS-2.5ALOGPS
pKa (Strongest Acidic)-1.7Chemaxon
pKa (Strongest Basic)-3.3Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area200.28 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity123.54 m3·mol-1Chemaxon
Polarizability54.14 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon