Metabolite Estriol-16-Glucuronide

Name
Estriol-16-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
FQYGGFDZJFIDPU-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(21(24)29)32-23-19(28)17(26)18(27)20(33-23)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,6R)-6-{[(1R,2R,3aS,3bR,9bS,11aS)-1,7-dihydroxy-11a-methyl-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
C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1C[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@@H]2O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-004m-4392400000-028c6673c6c910e328e8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0040900000-546d8386028536067409
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0000900000-ef0a15c51930f080b982
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fka-0291100000-760b0413cd1a38052b41
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ta-4426900000-461b1a0e91767001099f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-07bk-0933100000-fc282904ec5670409b62
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-06ui-5419100000-abd7e74c05ff53f6f33d
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-229.1284189
predicted
DarkChem Lite v0.1.0
[M-H]-233.1748189
predicted
DarkChem Lite v0.1.0
[M-H]-204.21846
predicted
DeepCCS 1.0 (2019)
[M+H]+233.1960189
predicted
DarkChem Lite v0.1.0
[M+H]+236.6048189
predicted
DarkChem Lite v0.1.0
[M+H]+206.04333
predicted
DeepCCS 1.0 (2019)
[M+Na]+231.7008189
predicted
DarkChem Lite v0.1.0
[M+Na]+235.5048189
predicted
DarkChem Lite v0.1.0
[M+Na]+211.71553
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0006766
KEGG Compound
C05504
ChemSpider
109041
ChEBI
766
ChEMBL
CHEMBL2074802
ZINC
ZINC000008219992
Predicted Properties
PropertyValueSource
Water Solubility1.05 mg/mLALOGPS
logP1.03ALOGPS
logP1.22Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)3.46Chemaxon
pKa (Strongest Basic)-3.3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area156.91 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity113.55 m3·mol-1Chemaxon
Polarizability49.05 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon